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eeqeeq0002(金币+3):谢谢 参与 2010-08-24 15:52:29
2007200520(金币+20):多谢帮助 2010-09-03 11:52:39
*data for ICSD #157767
Coll Code 157767
Rec Date 2008/02/01
Chem Name Titanium Aluminium Carbide (2/1/1)
Structured Ti2 Al C
Sum C1 Al1 Ti2
ANX NOP2
D(calc) 4.44
Title Structural and elastic properties of Zr2 Al X and Ti2 Al X (X = C and
N) under pressure effect
Author(s) Bouhemadou, A.;Khenata, R.;Chegaar, M.
Reference The European Physical Journal B
(2007), 56, 209-215
Unit Cell 2.96801 2.96801 13.22376 90. 90. 120.
Vol 100.88
Z 2
Space Group P 63/m m c
SG Number 194
Cryst Sys hexagonal
Pearson hP8
Wyckoff f d a
Red Cell P 2.968 2.968 13.223 90 90 120 100.882
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments The authors give formulae for the computation of the
lattice constants and the parameter z in the range 0-20 GPa
(here below)
a=a(0 Gpa)*(1 -0.00188 * P(Gpa) +0.000010944 * P^2(GPa))
c=c(0 GPa)*(1 -0.00228 * P(GPa) + 0.000020069 * P^2(GPa))
z = z(0 GPa) + 0.0002848 * P(GPa) - 0.000002597 * P^2(GPa))
Angenommen, bei P=0 stimmen die Werte von Ref.24 (a=3.07,
c=13.74, z=0.0835); (nicht in ICSD!)
Pressure in MPa: 20000
Structure calculated theoretically
Structure type : AlCr2C
X-ray diffraction from single crystal
No R value given in the paper.
At least one temperature factor missing in the paper.
Atom # OX SITE x y z SOF H
C 1 +0 2 a 0. 0. 0. 1. 0
Al 1 +0 2 d 0.3333 0.6667 0.750 1. 0
Ti 1 +0 4 f 0.3333 0.6667 0.08816 1. 0
*end for ICSD #157767 |
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