La6Si19Pd30
Alexandria ALEXAlex-ID: agm009575136 · 空间群: P-3 (#147)
基础信息
化学式
La6Si19Pd30
Alex-ID
agm009575136
元素数
3
位点数
55
空间群
P-3 (#147)
晶系
trigonal
体积
911.79
ų
晶胞参数 a
16.1492
Å
晶胞参数 b
16.1492
Å
晶胞参数 c
4.0370
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
La6Si19Pd30
La
6.00 · 10.9%
Si
19.00 · 34.5%
Pd
30.00 · 54.5%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.8243
eV/atom
校正后总能量
-333.7250
eV
原始总能量
-333.7250
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
27.7393
总磁矩
0.0000
μB
其他信息
原型 ID
A6B19C30_0_spg143
分解产物
La6Si19Pd30
计算时间
2025-01-16 05:42:37
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: agm009575136).
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 agm009575136
data_agm009575136
_cell_length_a 16.14925
_cell_length_b 16.14925
_cell_length_c 4.03701
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 911.79073
_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 0.09951 0.39533 0.74895 1.00000
La2 La 0.29582 0.90049 0.74895 1.00000
La3 La 0.60467 0.70418 0.74895 1.00000
La4 La 0.90049 0.60467 0.25105 1.00000
La5 La 0.70418 0.09951 0.25105 1.00000
La6 La 0.39533 0.29582 0.25105 1.00000
Si1 Si 0.86483 0.12054 0.75027 1.00000
Si2 Si 0.25571 0.13517 0.75027 1.00000
Si3 Si 0.87946 0.74429 0.75027 1.00000
Si4 Si 0.13517 0.87946 0.24973 1.00000
Si5 Si 0.74429 0.86483 0.24973 1.00000
Si6 Si 0.12054 0.25571 0.24973 1.00000
Si7 Si 0.68091 0.23947 0.75120 1.00000
Si8 Si 0.55856 0.31909 0.75120 1.00000
Si9 Si 0.76053 0.44144 0.75120 1.00000
Si10 Si 0.31909 0.76053 0.24880 1.00000
Si11 Si 0.44144 0.68091 0.24880 1.00000
Si12 Si 0.23947 0.55856 0.24880 1.00000
Si13 Si 0.06311 0.62898 0.74955 1.00000
Si14 Si 0.56587 0.93689 0.74955 1.00000
Si15 Si 0.37102 0.43413 0.74955 1.00000
Si16 Si 0.93689 0.37102 0.25045 1.00000
Si17 Si 0.43413 0.06311 0.25045 1.00000
Si18 Si 0.62898 0.56587 0.25045 1.00000
Si19 Si 0.00000 0.00000 0.00000 1.00000
Pd1 Pd 0.84685 0.26446 0.75113 1.00000
Pd2 Pd 0.41761 0.15315 0.75113 1.00000
Pd3 Pd 0.73554 0.58239 0.75113 1.00000
Pd4 Pd 0.15315 0.73554 0.24887 1.00000
Pd5 Pd 0.58239 0.84685 0.24887 1.00000
Pd6 Pd 0.26446 0.41761 0.24887 1.00000
Pd7 Pd 0.92559 0.46464 0.75015 1.00000
Pd8 Pd 0.53905 0.07441 0.75015 1.00000
Pd9 Pd 0.53536 0.46095 0.75015 1.00000
Pd10 Pd 0.07441 0.53536 0.24985 1.00000
Pd11 Pd 0.46095 0.92559 0.24985 1.00000
Pd12 Pd 0.46464 0.53905 0.24985 1.00000
Pd13 Pd 0.22878 0.27458 0.74730 1.00000
Pd14 Pd 0.04580 0.77122 0.74730 1.00000
Pd15 Pd 0.72542 0.95420 0.74730 1.00000
Pd16 Pd 0.77122 0.72542 0.25270 1.00000
Pd17 Pd 0.95420 0.22878 0.25270 1.00000
Pd18 Pd 0.27458 0.04580 0.25270 1.00000
Pd19 Pd 0.02730 0.14853 0.74950 1.00000
Pd20 Pd 0.12123 0.97270 0.74950 1.00000
Pd21 Pd 0.85147 0.87877 0.74950 1.00000
Pd22 Pd 0.97270 0.85147 0.25050 1.00000
Pd23 Pd 0.87877 0.02730 0.25050 1.00000
Pd24 Pd 0.14853 0.12123 0.25050 1.00000
Pd25 Pd 0.34779 0.57364 0.74874 1.00000
Pd26 Pd 0.22586 0.65221 0.74874 1.00000
Pd27 Pd 0.42636 0.77414 0.74874 1.00000
Pd28 Pd 0.65221 0.42636 0.25126 1.00000
Pd29 Pd 0.77414 0.34779 0.25126 1.00000
Pd30 Pd 0.57364 0.22586 0.25126 1.00000
