Ba3Te12As5
Alexandria ALEXAlex-ID: agm001256166 · 空间群: Ia-3d (#230)
基础信息
化学式
Ba3Te12As5
Alex-ID
agm001256166
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,993.77
ų
晶胞参数 a
15.7258
Å
晶胞参数 b
15.7258
Å
晶胞参数 c
15.7258
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
Ba3Te12As5
Ba
12.00 · 15.0%
As
20.00 · 25.0%
Te
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.1364
eV/atom
形成能
-0.4107
eV/atom
校正后总能量
-299.7191
eV
原始总能量
-299.7191
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
38.9742
总磁矩
0.0000
μB
其他信息
原型 ID
A3B5C12_37_spg230
分解产物
Te3As2 BaTe Te
计算时间
2021-07-01 15:31:49.964303
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: agm001256166).
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 agm001256166
data_agm001256166
_cell_length_a 15.72582
_cell_length_b 15.72582
_cell_length_c 15.72582
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 2993.76720
_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
Ba1 Ba 0.75000 0.37500 0.12500 1.00000
Ba2 Ba 0.87500 0.75000 0.12500 1.00000
Ba3 Ba 0.37500 0.75000 0.62500 1.00000
Ba4 Ba 0.25000 0.12500 0.37500 1.00000
Ba5 Ba 0.87500 0.12500 0.25000 1.00000
Ba6 Ba 0.37500 0.62500 0.25000 1.00000
Ba7 Ba 0.62500 0.37500 0.75000 1.00000
Ba8 Ba 0.12500 0.87500 0.75000 1.00000
Ba9 Ba 0.75000 0.87500 0.62500 1.00000
Ba10 Ba 0.62500 0.25000 0.37500 1.00000
Ba11 Ba 0.12500 0.25000 0.87500 1.00000
Ba12 Ba 0.25000 0.62500 0.87500 1.00000
As1 As 0.12500 0.37500 0.25000 1.00000
As2 As 0.00000 0.50000 0.00000 1.00000
As3 As 0.00000 0.00000 0.00000 1.00000
As4 As 0.37500 0.25000 0.12500 1.00000
As5 As 0.50000 0.00000 0.50000 1.00000
As6 As 0.50000 0.50000 0.00000 1.00000
As7 As 0.12500 0.75000 0.37500 1.00000
As8 As 0.75000 0.12500 0.87500 1.00000
As9 As 0.75000 0.62500 0.37500 1.00000
As10 As 0.37500 0.12500 0.75000 1.00000
As11 As 0.62500 0.87500 0.25000 1.00000
As12 As 0.50000 0.50000 0.50000 1.00000
As13 As 0.50000 0.00000 0.00000 1.00000
As14 As 0.00000 0.00000 0.50000 1.00000
As15 As 0.25000 0.37500 0.62500 1.00000
As16 As 0.25000 0.87500 0.12500 1.00000
As17 As 0.00000 0.50000 0.50000 1.00000
As18 As 0.87500 0.25000 0.62500 1.00000
As19 As 0.62500 0.75000 0.87500 1.00000
As20 As 0.87500 0.62500 0.75000 1.00000
Te1 Te 0.70064 0.11647 0.02441 1.00000
Te2 Te 0.32377 0.52441 0.40793 1.00000
Te3 Te 0.97559 0.38353 0.29936 1.00000
Te4 Te 0.52441 0.20064 0.11647 1.00000
Te5 Te 0.58416 0.70064 0.67623 1.00000
Te6 Te 0.97559 0.59207 0.17623 1.00000
Te7 Te 0.32377 0.79936 0.41584 1.00000
Te8 Te 0.09207 0.91584 0.11647 1.00000
Te9 Te 0.59207 0.97559 0.67623 1.00000
Te10 Te 0.70064 0.58416 0.17623 1.00000
Te11 Te 0.79936 0.47559 0.38353 1.00000
Te12 Te 0.82377 0.90793 0.02441 1.00000
Te13 Te 0.11647 0.70064 0.52441 1.00000
Te14 Te 0.38353 0.40793 0.08416 1.00000
Te15 Te 0.08416 0.90793 0.38353 1.00000
Te16 Te 0.41584 0.11647 0.59207 1.00000
Te17 Te 0.08416 0.17623 0.20064 1.00000
Te18 Te 0.47559 0.67623 0.09207 1.00000
Te19 Te 0.82377 0.91584 0.29936 1.00000
Te20 Te 0.11647 0.41584 0.09207 1.00000
Te21 Te 0.38353 0.97559 0.79936 1.00000
Te22 Te 0.59207 0.61647 0.41584 1.00000
Te23 Te 0.90793 0.82377 0.52441 1.00000
Te24 Te 0.79936 0.32377 0.91584 1.00000
Te25 Te 0.40793 0.38353 0.58416 1.00000
Te26 Te 0.09207 0.17623 0.47559 1.00000
Te27 Te 0.20064 0.67623 0.08416 1.00000
Te28 Te 0.17623 0.08416 0.70064 1.00000
Te29 Te 0.61647 0.02441 0.20064 1.00000
Te30 Te 0.88353 0.58416 0.90793 1.00000
Te31 Te 0.52441 0.32377 0.90793 1.00000
Te32 Te 0.58416 0.88353 0.40793 1.00000
Te33 Te 0.91584 0.82377 0.79936 1.00000
Te34 Te 0.91584 0.09207 0.61647 1.00000
Te35 Te 0.88353 0.29936 0.47559 1.00000
Te36 Te 0.17623 0.09207 0.97559 1.00000
Te37 Te 0.61647 0.59207 0.91584 1.00000
Te38 Te 0.40793 0.02441 0.32377 1.00000
Te39 Te 0.29936 0.41584 0.82377 1.00000
Te40 Te 0.20064 0.52441 0.61647 1.00000
Te41 Te 0.90793 0.08416 0.88353 1.00000
Te42 Te 0.67623 0.20064 0.58416 1.00000
Te43 Te 0.47559 0.79936 0.88353 1.00000
Te44 Te 0.02441 0.40793 0.82377 1.00000
Te45 Te 0.41584 0.29936 0.32377 1.00000
Te46 Te 0.02441 0.61647 0.70064 1.00000
Te47 Te 0.67623 0.47559 0.59207 1.00000
Te48 Te 0.29936 0.88353 0.97559 1.00000
