NdFeB晶胞中各原子的晶格位置
对于烧结Nd2Fe14B磁体的空间结构，我只查到其具有四方结构，空间群为P42/mnm。一个晶胞由四个Nd2Fe14B 分子组成，含有68个原子，分布在9个晶位上。Nd 原子占两个晶位（4f、4g），Fe 原子占六个晶位(16K1、16K2、8J1、8J2、4e、4c)，B原子占一个晶位（4g）。
我想知道Nd、Fe和B原子在晶胞中的原子位置，如（0，0，0），（0，0.5，0.5），以便建立其周期性3D结构。
[ Last edited by qhdzqy on 2008-3-2 at 18:26 ]
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*data for ICSD #41393
Coll Code 41393
Rec Date 1999/11/30
Mod Date 2003/10/01
Chem Name Neodymium Iron Boride (2/14/1)
Structured Nd2 Fe14 B
Sum B1 Fe14 Nd2
ANX NO2P14
D(calc) 7.6
Title Cobalt site preferences in iron rare-earth-based compounds
Author(s) Liao, L.X.;Altounian, Z.;Ryan, D.H.
Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-)
(1993), 47, 11230-11241
Phase Transition
(1992), 38, 127-220
Unit Cell 8.800(5) 8.800(5) 12.200(7) 90. 90. 90.
Vol 944.77
Z 4
Space Group P 42/m n m
SG Number 136
Cryst Sys tetragonal
Pearson tP68
Wyckoff k2 j2 g2 f e c
Red Cell P 8.8 8.8 12.2 90 90 90 944.768
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Co-occupations of Fe-sites in 57Co-doped samples (about 1
ppm Co): (% of total Co contents) 7.53, 6.36, 19.9, 2.95,
27.2, 36.1
Stable up to 600 K (2nd ref., Tomaszewski)
NMR spectroscopy data given
The structure has been assigned a PDF number: 39-473
No R value given in the paper.
Atom # OX SITE x y z SOF H ITF(B)
Fe 1 +0 4 e 0.5 0.5 0.114 1. 0 0.5
Fe 2 +0 4 c 0 0.5 0 1. 0 0.6
Fe 3 +0 8 j 0.098 0.098 0.204 1. 0 0.5
Fe 4 +0 8 j 0.317 0.317 0.246 1. 0 0.6
Fe 5 +0 16 k 0.223 0.567 0.127 1. 0 0.6
Fe 6 +0 16 k 0.037 0.36 0.176 1. 0 0.6
Nd 1 +0 4 f 0.268 0.268 0 1. 0 0.5
Nd 2 +0 4 g 0.14 -.14 0 1. 0 0.5
B 1 +0 4 g 0.371 -.371 0 1. 0 1.4
*end for ICSD #41393，
*data for ICSD #44294
Coll Code 44294
Rec Date 2000/07/15
Mod Date 2003/10/01
Chem Name Neodymium Iron Boride (2/14/1)
Structured Nd2 Fe14 B
Sum B1 Fe14 Nd2
ANX NO2P14
D(calc) 7.6
Title Structural and magnetic properties of Nd2 Fe14 B
Author(s) Herbst, J.F.;Croat, J.J.;Yelon, W.B.
Reference Journal of Applied Physics
(1984), 57, 4086-4090
Journal of Applied Physics
(1986), 60, 4424-4429
Phase Transition
(1992), 38, 127-220
Unit Cell 8.803(1) 8.803 12.196(1) 90. 90. 90.
Vol 945.1
Z 4
Space Group P 42/m n m
SG Number 136
Cryst Sys tetragonal
Pearson tP68
Wyckoff k2 j2 g2 f e c
R Value 0.028
Red Cell P 8.803 8.803 12.196 90 90 90 945.102
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments PDF 39-473
R(magnetic)=0.030
Stable up to 600 K (2nd ref., Tomaszewski)
PDF 36-1296, 70-1385
Neutron diffraction (powder)
The structure has been assigned a PDF number: 36-1296
Atom # OX SITE x y z SOF H ITF(B)
Nd 1 +0 4 f 0.2679(5) 0.2679 0 1. 0 0.6
Nd 2 +0 4 g 0.1403(4) -.1403 0 1. 0 0.6
Fe 1 +0 4 c 0 0.5 0 1. 0 0.6
Fe 2 +0 4 e 0 0 0.3861 1. 0 0.6
Fe 3 +0 8 j 0.3167(3) 0.3167 0.2464(3) 1. 0 0.6
Fe 4 +0 8 j 0.0979(3) 0.0979 0.2045(2) 1. 0 0.6
Fe 5 +0 16 k 0.0375(3) 0.3598(3) 0.1758(2) 1. 0 0.6
Fe 6 +0 16 k 0.2234(3) 0.5673(3) 0.1274(2) 1. 0 0.6
B 1 +0 4 g 0.3711(9) -.3711 0 1. 0 1.6(2)
*end for ICSD #44294
谢谢！非常感谢！
我还有一个问题想请教一下，在下面这个表示当中：4f，0.2679（5）中的（5），SOF,H,ITF(B)都分别是什么意思呢？
Atom # OX SITE x y z SOF H ITF(B)
Nd 1 +0 4 f 0.2679(5) 0.2679 0 1. 0 0.6