La12Bi3C5
Alexandria ALEXAlex-ID: agm001256757 · 空间群: Ia-3d (#230)
基础信息
化学式
La12Bi3C5
Alex-ID
agm001256757
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,422.74
ų
晶胞参数 a
14.6547
Å
晶胞参数 b
14.6547
Å
晶胞参数 c
14.6547
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
组成
元素组成（原子分数）
组成信息
化学式
La12Bi3C5
Bi
12.00 · 15.0%
C
20.00 · 25.0%
La
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.1632
eV/atom
形成能
-0.2715
eV/atom
校正后总能量
-489.2849
eV
原始总能量
-489.2849
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
56.2163
总磁矩
0.0000
μB
其他信息
原型 ID
A3B5C12_37_spg230
分解产物
La2C La5Bi3C LaC
计算时间
2021-07-02 05:47:59.088065
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: agm001256757).
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
加载 3D 结构...
样式: Ball & Stick
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm001256757
data_agm001256757
_cell_length_a 14.65469
_cell_length_b 14.65469
_cell_length_c 14.65469
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 2422.74466
_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
Bi1 Bi 0.75000 0.37500 0.12500 1.00000
Bi2 Bi 0.87500 0.75000 0.12500 1.00000
Bi3 Bi 0.37500 0.75000 0.62500 1.00000
Bi4 Bi 0.25000 0.12500 0.37500 1.00000
Bi5 Bi 0.87500 0.12500 0.25000 1.00000
Bi6 Bi 0.37500 0.62500 0.25000 1.00000
Bi7 Bi 0.62500 0.37500 0.75000 1.00000
Bi8 Bi 0.12500 0.87500 0.75000 1.00000
Bi9 Bi 0.75000 0.87500 0.62500 1.00000
Bi10 Bi 0.62500 0.25000 0.37500 1.00000
Bi11 Bi 0.12500 0.25000 0.87500 1.00000
Bi12 Bi 0.25000 0.62500 0.87500 1.00000
C1 C 0.12500 0.37500 0.25000 1.00000
C2 C 0.00000 0.50000 0.00000 1.00000
C3 C 0.00000 0.00000 0.00000 1.00000
C4 C 0.37500 0.25000 0.12500 1.00000
C5 C 0.50000 0.00000 0.50000 1.00000
C6 C 0.50000 0.50000 0.00000 1.00000
C7 C 0.12500 0.75000 0.37500 1.00000
C8 C 0.75000 0.12500 0.87500 1.00000
C9 C 0.75000 0.62500 0.37500 1.00000
C10 C 0.37500 0.12500 0.75000 1.00000
C11 C 0.62500 0.87500 0.25000 1.00000
C12 C 0.50000 0.50000 0.50000 1.00000
C13 C 0.50000 0.00000 0.00000 1.00000
C14 C 0.00000 0.00000 0.50000 1.00000
C15 C 0.25000 0.37500 0.62500 1.00000
C16 C 0.25000 0.87500 0.12500 1.00000
C17 C 0.00000 0.50000 0.50000 1.00000
C18 C 0.87500 0.25000 0.62500 1.00000
C19 C 0.62500 0.75000 0.87500 1.00000
C20 C 0.87500 0.62500 0.75000 1.00000
La1 La 0.69819 0.11065 0.01432 1.00000
La2 La 0.31613 0.51432 0.40368 1.00000
La3 La 0.98568 0.38935 0.30181 1.00000
La4 La 0.51432 0.19819 0.11065 1.00000
La5 La 0.58755 0.69819 0.68387 1.00000
La6 La 0.98568 0.59632 0.18387 1.00000
La7 La 0.31613 0.80181 0.41245 1.00000
La8 La 0.09632 0.91245 0.11065 1.00000
La9 La 0.59632 0.98568 0.68387 1.00000
La10 La 0.69819 0.58755 0.18387 1.00000
La11 La 0.80181 0.48568 0.38935 1.00000
La12 La 0.81613 0.90368 0.01432 1.00000
La13 La 0.11065 0.69819 0.51432 1.00000
La14 La 0.38935 0.40368 0.08755 1.00000
La15 La 0.08755 0.90368 0.38935 1.00000
La16 La 0.41245 0.11065 0.59632 1.00000
La17 La 0.08755 0.18387 0.19819 1.00000
La18 La 0.48568 0.68387 0.09632 1.00000
La19 La 0.81613 0.91245 0.30181 1.00000
La20 La 0.11065 0.41245 0.09632 1.00000
La21 La 0.38935 0.98568 0.80181 1.00000
La22 La 0.59632 0.61065 0.41245 1.00000
La23 La 0.90368 0.81613 0.51432 1.00000
La24 La 0.80181 0.31613 0.91245 1.00000
La25 La 0.40368 0.38935 0.58755 1.00000
La26 La 0.09632 0.18387 0.48568 1.00000
La27 La 0.19819 0.68387 0.08755 1.00000
La28 La 0.18387 0.08755 0.69819 1.00000
La29 La 0.61065 0.01432 0.19819 1.00000
La30 La 0.88935 0.58755 0.90368 1.00000
La31 La 0.51432 0.31613 0.90368 1.00000
La32 La 0.58755 0.88935 0.40368 1.00000
La33 La 0.91245 0.81613 0.80181 1.00000
La34 La 0.91245 0.09632 0.61065 1.00000
La35 La 0.88935 0.30181 0.48568 1.00000
La36 La 0.18387 0.09632 0.98568 1.00000
La37 La 0.61065 0.59632 0.91245 1.00000
La38 La 0.40368 0.01432 0.31613 1.00000
La39 La 0.30181 0.41245 0.81613 1.00000
La40 La 0.19819 0.51432 0.61065 1.00000
La41 La 0.90368 0.08755 0.88935 1.00000
La42 La 0.68387 0.19819 0.58755 1.00000
La43 La 0.48568 0.80181 0.88935 1.00000
La44 La 0.01432 0.40368 0.81613 1.00000
La45 La 0.41245 0.30181 0.31613 1.00000
La46 La 0.01432 0.61065 0.69819 1.00000
La47 La 0.68387 0.48568 0.59632 1.00000
La48 La 0.30181 0.88935 0.98568 1.00000
