La8As14Pd17
Alexandria ALEXAlex-ID: agm017131001 · 空间群: I4cm (#108)
基础信息
化学式
La8As14Pd17
Alex-ID
agm017131001
元素数
3
位点数
78
空间群
I4cm (#108)
晶系
tetragonal
体积
1,547.69
ų
晶胞参数 a
13.3723
Å
晶胞参数 b
13.3723
Å
晶胞参数 c
13.3723
Å
α 角
124.90
°
β 角
124.90
°
γ 角
81.70
°
组成
元素组成（原子分数）
组成信息
化学式
La8As14Pd17
La
16.00 · 20.5%
As
28.00 · 35.9%
Pd
34.00 · 43.6%
能量与稳定性
凸包上方能量
0.0104
eV/atom
形成能
-0.9533
eV/atom
校正后总能量
-459.9391
eV
原始总能量
-459.9391
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
35.8919
总磁矩
0.0000
μB
其他信息
原型 ID
A8B14C17_0_spg108
分解产物
LaAsPd La(AsPd)2 La7As12Pd17
计算时间
2024-07-15 10:02:59.447151
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017131001).
文献引用
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm017131001
data_agm017131001
_cell_length_a 13.37230
_cell_length_b 13.37230
_cell_length_c 13.37230
_cell_angle_alpha 124.90140
_cell_angle_beta 124.90140
_cell_angle_gamma 81.70141
_cell_volume 1547.69405
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La1 La 0.08428 0.05993 0.50000 1.00000
La2 La 0.55993 0.58428 0.50000 1.00000
La3 La 0.58428 0.08428 0.02435 1.00000
La4 La 0.05993 0.55993 0.97565 1.00000
La5 La 0.82874 0.82874 0.00000 1.00000
La6 La 0.32874 0.32874 0.00000 1.00000
La7 La 0.81945 0.31945 0.50000 1.00000
La8 La 0.31945 0.81945 0.50000 1.00000
La9 La 0.32758 0.57818 0.75739 1.00000
La10 La 0.82078 0.57019 0.24261 1.00000
La11 La 0.57019 0.32758 0.74940 1.00000
La12 La 0.32078 0.07818 0.25060 1.00000
La13 La 0.57818 0.82078 0.25060 1.00000
La14 La 0.82758 0.07019 0.74940 1.00000
La15 La 0.07818 0.82758 0.75739 1.00000
La16 La 0.07019 0.32078 0.24261 1.00000
As1 As 0.77282 0.01777 0.25883 1.00000
As2 As 0.75894 0.51398 0.74117 1.00000
As3 As 0.51398 0.77282 0.75505 1.00000
As4 As 0.25894 0.51777 0.24495 1.00000
As5 As 0.01777 0.75894 0.24495 1.00000
As6 As 0.27282 0.01398 0.75505 1.00000
As7 As 0.51777 0.27282 0.25883 1.00000
As8 As 0.01398 0.25894 0.74117 1.00000
As9 As 0.83291 0.09803 0.03842 1.00000
As10 As 0.05961 0.79448 0.96158 1.00000
As11 As 0.79448 0.83291 0.73488 1.00000
As12 As 0.55961 0.59803 0.26512 1.00000
As13 As 0.09803 0.05961 0.26512 1.00000
As14 As 0.33291 0.29448 0.73488 1.00000
As15 As 0.59803 0.33291 0.03842 1.00000
As16 As 0.29448 0.55961 0.96158 1.00000
As17 As 0.62725 0.62725 0.00000 1.00000
As18 As 0.12725 0.12725 0.00000 1.00000
As19 As 0.87930 0.55483 0.50000 1.00000
As20 As 0.05483 0.37930 0.50000 1.00000
As21 As 0.37930 0.87930 0.32447 1.00000
As22 As 0.55483 0.05483 0.67553 1.00000
As23 As 0.62435 0.12435 0.50000 1.00000
As24 As 0.12435 0.62435 0.50000 1.00000
As25 As 0.88436 0.87574 0.50000 1.00000
As26 As 0.37574 0.38436 0.50000 1.00000
As27 As 0.38436 0.88436 0.00862 1.00000
As28 As 0.87574 0.37574 0.99138 1.00000
Pd1 Pd 0.63027 0.92297 0.77741 1.00000
Pd2 Pd 0.14556 0.85286 0.22259 1.00000
Pd3 Pd 0.85286 0.63027 0.70730 1.00000
Pd4 Pd 0.64556 0.42297 0.29270 1.00000
Pd5 Pd 0.92297 0.14556 0.29270 1.00000
Pd6 Pd 0.13027 0.35286 0.70730 1.00000
Pd7 Pd 0.42297 0.13027 0.77741 1.00000
Pd8 Pd 0.35286 0.64556 0.22259 1.00000
Pd9 Pd 0.07685 0.81819 0.50000 1.00000
Pd10 Pd 0.31819 0.57685 0.50000 1.00000
Pd11 Pd 0.57685 0.07685 0.25866 1.00000
Pd12 Pd 0.81819 0.31819 0.74134 1.00000
Pd13 Pd 0.33813 0.07457 0.50000 1.00000
Pd14 Pd 0.57457 0.83813 0.50000 1.00000
Pd15 Pd 0.83813 0.33813 0.26355 1.00000
Pd16 Pd 0.07457 0.57457 0.73645 1.00000
Pd17 Pd 0.77438 0.73889 0.50000 1.00000
Pd18 Pd 0.23889 0.27438 0.50000 1.00000
Pd19 Pd 0.27438 0.77438 0.03550 1.00000
Pd20 Pd 0.73889 0.23889 0.96450 1.00000
Pd21 Pd 0.57886 0.82867 0.00657 1.00000
Pd22 Pd 0.82209 0.57229 0.99343 1.00000
Pd23 Pd 0.57229 0.57886 0.75020 1.00000
Pd24 Pd 0.32209 0.32867 0.24980 1.00000
Pd25 Pd 0.82867 0.82209 0.24980 1.00000
Pd26 Pd 0.07886 0.07229 0.75020 1.00000
Pd27 Pd 0.32867 0.07886 0.00657 1.00000
Pd28 Pd 0.07229 0.32209 0.99343 1.00000
Pd29 Pd 0.56494 0.31989 0.50000 1.00000
Pd30 Pd 0.81989 0.06494 0.50000 1.00000
Pd31 Pd 0.06494 0.56494 0.24505 1.00000
Pd32 Pd 0.31989 0.81989 0.75495 1.00000
Pd33 Pd 0.99959 0.99959 0.00000 1.00000
Pd34 Pd 0.49959 0.49959 0.00000 1.00000
