La3Mn5Te12
Alexandria ALEXAlex-ID: agm001256239 · 空间群: Ia-3d (#230)
基础信息
化学式
La3Mn5Te12
Alex-ID
agm001256239
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,559.79
ų
晶胞参数 a
14.9260
Å
晶胞参数 b
14.9260
Å
晶胞参数 c
14.9260
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
La3Mn5Te12
La
12.00 · 15.0%
Mn
20.00 · 25.0%
Te
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.1033
eV/atom
形成能
-0.6307
eV/atom
校正后总能量
-443.7744
eV
原始总能量
-443.7744
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
25.5237
总磁矩
80.0031
μB
其他信息
原型 ID
A3B5C12_37_spg230
分解产物
MnTe2 La10Te19 Mn
计算时间
2021-07-04 21:32:55.065848
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: agm001256239).
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 agm001256239
data_agm001256239
_cell_length_a 14.92595
_cell_length_b 14.92595
_cell_length_c 14.92595
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 2559.79032
_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 0.75000 0.37500 0.12500 1.00000
La2 La 0.87500 0.75000 0.12500 1.00000
La3 La 0.37500 0.75000 0.62500 1.00000
La4 La 0.25000 0.12500 0.37500 1.00000
La5 La 0.87500 0.12500 0.25000 1.00000
La6 La 0.37500 0.62500 0.25000 1.00000
La7 La 0.62500 0.37500 0.75000 1.00000
La8 La 0.12500 0.87500 0.75000 1.00000
La9 La 0.75000 0.87500 0.62500 1.00000
La10 La 0.62500 0.25000 0.37500 1.00000
La11 La 0.12500 0.25000 0.87500 1.00000
La12 La 0.25000 0.62500 0.87500 1.00000
Mn1 Mn 0.12500 0.37500 0.25000 1.00000
Mn2 Mn 0.00000 0.50000 0.00000 1.00000
Mn3 Mn 0.00000 0.00000 0.00000 1.00000
Mn4 Mn 0.37500 0.25000 0.12500 1.00000
Mn5 Mn 0.50000 0.00000 0.50000 1.00000
Mn6 Mn 0.50000 0.50000 0.00000 1.00000
Mn7 Mn 0.12500 0.75000 0.37500 1.00000
Mn8 Mn 0.75000 0.12500 0.87500 1.00000
Mn9 Mn 0.75000 0.62500 0.37500 1.00000
Mn10 Mn 0.37500 0.12500 0.75000 1.00000
Mn11 Mn 0.62500 0.87500 0.25000 1.00000
Mn12 Mn 0.50000 0.50000 0.50000 1.00000
Mn13 Mn 0.50000 0.00000 0.00000 1.00000
Mn14 Mn 0.00000 0.00000 0.50000 1.00000
Mn15 Mn 0.25000 0.37500 0.62500 1.00000
Mn16 Mn 0.25000 0.87500 0.12500 1.00000
Mn17 Mn 0.00000 0.50000 0.50000 1.00000
Mn18 Mn 0.87500 0.25000 0.62500 1.00000
Mn19 Mn 0.62500 0.75000 0.87500 1.00000
Mn20 Mn 0.87500 0.62500 0.75000 1.00000
Te1 Te 0.70487 0.11831 0.02957 1.00000
Te2 Te 0.32470 0.52957 0.41126 1.00000
Te3 Te 0.97043 0.38169 0.29513 1.00000
Te4 Te 0.52957 0.20487 0.11831 1.00000
Te5 Te 0.58656 0.70487 0.67530 1.00000
Te6 Te 0.97043 0.58874 0.17530 1.00000
Te7 Te 0.32470 0.79513 0.41344 1.00000
Te8 Te 0.08874 0.91344 0.11831 1.00000
Te9 Te 0.58874 0.97043 0.67530 1.00000
Te10 Te 0.70487 0.58656 0.17530 1.00000
Te11 Te 0.79513 0.47043 0.38169 1.00000
Te12 Te 0.82470 0.91126 0.02957 1.00000
Te13 Te 0.11831 0.70487 0.52957 1.00000
Te14 Te 0.38169 0.41126 0.08656 1.00000
Te15 Te 0.08656 0.91126 0.38169 1.00000
Te16 Te 0.41344 0.11831 0.58874 1.00000
Te17 Te 0.08656 0.17530 0.20487 1.00000
Te18 Te 0.47043 0.67530 0.08874 1.00000
Te19 Te 0.82470 0.91344 0.29513 1.00000
Te20 Te 0.11831 0.41344 0.08874 1.00000
Te21 Te 0.38169 0.97043 0.79513 1.00000
Te22 Te 0.58874 0.61831 0.41344 1.00000
Te23 Te 0.91126 0.82470 0.52957 1.00000
Te24 Te 0.79513 0.32470 0.91344 1.00000
Te25 Te 0.41126 0.38169 0.58656 1.00000
Te26 Te 0.08874 0.17530 0.47043 1.00000
Te27 Te 0.20487 0.67530 0.08656 1.00000
Te28 Te 0.17530 0.08656 0.70487 1.00000
Te29 Te 0.61831 0.02957 0.20487 1.00000
Te30 Te 0.88169 0.58656 0.91126 1.00000
Te31 Te 0.52957 0.32470 0.91126 1.00000
Te32 Te 0.58656 0.88169 0.41126 1.00000
Te33 Te 0.91344 0.82470 0.79513 1.00000
Te34 Te 0.91344 0.08874 0.61831 1.00000
Te35 Te 0.88169 0.29513 0.47043 1.00000
Te36 Te 0.17530 0.08874 0.97043 1.00000
Te37 Te 0.61831 0.58874 0.91344 1.00000
Te38 Te 0.41126 0.02957 0.32470 1.00000
Te39 Te 0.29513 0.41344 0.82470 1.00000
Te40 Te 0.20487 0.52957 0.61831 1.00000
Te41 Te 0.91126 0.08656 0.88169 1.00000
Te42 Te 0.67530 0.20487 0.58656 1.00000
Te43 Te 0.47043 0.79513 0.88169 1.00000
Te44 Te 0.02957 0.41126 0.82470 1.00000
Te45 Te 0.41344 0.29513 0.32470 1.00000
Te46 Te 0.02957 0.61831 0.70487 1.00000
Te47 Te 0.67530 0.47043 0.58874 1.00000
Te48 Te 0.29513 0.88169 0.97043 1.00000
