Ba12Se3F5
Alexandria ALEXAlex-ID: agm001252467 · 空间群: Ia-3d (#230)
基础信息
化学式
Ba12Se3F5
Alex-ID
agm001252467
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,878.37
ų
晶胞参数 a
15.5211
Å
晶胞参数 b
15.5211
Å
晶胞参数 c
15.5211
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
Ba12Se3F5
Se
12.00 · 15.0%
F
20.00 · 25.0%
Ba
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.2813
eV/atom
形成能
-1.9006
eV/atom
校正后总能量
-314.6416
eV
原始总能量
-314.6416
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
71.1552
总磁矩
13.6448
μB
其他信息
原型 ID
A3B5C12_37_spg230
分解产物
BaSe Ba BaF2
计算时间
2021-07-03 19:47:49.960103
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: agm001252467).
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 agm001252467
data_agm001252467
_cell_length_a 15.52112
_cell_length_b 15.52112
_cell_length_c 15.52112
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 2878.37389
_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
Se1 Se 0.75000 0.37500 0.12500 1.00000
Se2 Se 0.87500 0.75000 0.12500 1.00000
Se3 Se 0.37500 0.75000 0.62500 1.00000
Se4 Se 0.25000 0.12500 0.37500 1.00000
Se5 Se 0.87500 0.12500 0.25000 1.00000
Se6 Se 0.37500 0.62500 0.25000 1.00000
Se7 Se 0.62500 0.37500 0.75000 1.00000
Se8 Se 0.12500 0.87500 0.75000 1.00000
Se9 Se 0.75000 0.87500 0.62500 1.00000
Se10 Se 0.62500 0.25000 0.37500 1.00000
Se11 Se 0.12500 0.25000 0.87500 1.00000
Se12 Se 0.25000 0.62500 0.87500 1.00000
F1 F 0.12500 0.37500 0.25000 1.00000
F2 F 0.00000 0.50000 0.00000 1.00000
F3 F 0.00000 0.00000 0.00000 1.00000
F4 F 0.37500 0.25000 0.12500 1.00000
F5 F 0.50000 0.00000 0.50000 1.00000
F6 F 0.50000 0.50000 0.00000 1.00000
F7 F 0.12500 0.75000 0.37500 1.00000
F8 F 0.75000 0.12500 0.87500 1.00000
F9 F 0.75000 0.62500 0.37500 1.00000
F10 F 0.37500 0.12500 0.75000 1.00000
F11 F 0.62500 0.87500 0.25000 1.00000
F12 F 0.50000 0.50000 0.50000 1.00000
F13 F 0.50000 0.00000 0.00000 1.00000
F14 F 0.00000 0.00000 0.50000 1.00000
F15 F 0.25000 0.37500 0.62500 1.00000
F16 F 0.25000 0.87500 0.12500 1.00000
F17 F 0.00000 0.50000 0.50000 1.00000
F18 F 0.87500 0.25000 0.62500 1.00000
F19 F 0.62500 0.75000 0.87500 1.00000
F20 F 0.87500 0.62500 0.75000 1.00000
Ba1 Ba 0.71364 0.12086 0.02678 1.00000
Ba2 Ba 0.31314 0.52678 0.40592 1.00000
Ba3 Ba 0.97322 0.37914 0.28636 1.00000
Ba4 Ba 0.52678 0.21364 0.12086 1.00000
Ba5 Ba 0.59278 0.71364 0.68686 1.00000
Ba6 Ba 0.97322 0.59408 0.18686 1.00000
Ba7 Ba 0.31314 0.78636 0.40722 1.00000
Ba8 Ba 0.09408 0.90722 0.12086 1.00000
Ba9 Ba 0.59408 0.97322 0.68686 1.00000
Ba10 Ba 0.71364 0.59278 0.18686 1.00000
Ba11 Ba 0.78636 0.47322 0.37914 1.00000
Ba12 Ba 0.81314 0.90592 0.02678 1.00000
Ba13 Ba 0.12086 0.71364 0.52678 1.00000
Ba14 Ba 0.37914 0.40592 0.09278 1.00000
Ba15 Ba 0.09278 0.90592 0.37914 1.00000
Ba16 Ba 0.40722 0.12086 0.59408 1.00000
Ba17 Ba 0.09278 0.18686 0.21364 1.00000
Ba18 Ba 0.47322 0.68686 0.09408 1.00000
Ba19 Ba 0.81314 0.90722 0.28636 1.00000
Ba20 Ba 0.12086 0.40722 0.09408 1.00000
Ba21 Ba 0.37914 0.97322 0.78636 1.00000
Ba22 Ba 0.59408 0.62086 0.40722 1.00000
Ba23 Ba 0.90592 0.81314 0.52678 1.00000
Ba24 Ba 0.78636 0.31314 0.90722 1.00000
Ba25 Ba 0.40592 0.37914 0.59278 1.00000
Ba26 Ba 0.09408 0.18686 0.47322 1.00000
Ba27 Ba 0.21364 0.68686 0.09278 1.00000
Ba28 Ba 0.18686 0.09278 0.71364 1.00000
Ba29 Ba 0.62086 0.02678 0.21364 1.00000
Ba30 Ba 0.87914 0.59278 0.90592 1.00000
Ba31 Ba 0.52678 0.31314 0.90592 1.00000
Ba32 Ba 0.59278 0.87914 0.40592 1.00000
Ba33 Ba 0.90722 0.81314 0.78636 1.00000
Ba34 Ba 0.90722 0.09408 0.62086 1.00000
Ba35 Ba 0.87914 0.28636 0.47322 1.00000
Ba36 Ba 0.18686 0.09408 0.97322 1.00000
Ba37 Ba 0.62086 0.59408 0.90722 1.00000
Ba38 Ba 0.40592 0.02678 0.31314 1.00000
Ba39 Ba 0.28636 0.40722 0.81314 1.00000
Ba40 Ba 0.21364 0.52678 0.62086 1.00000
Ba41 Ba 0.90592 0.09278 0.87914 1.00000
Ba42 Ba 0.68686 0.21364 0.59278 1.00000
Ba43 Ba 0.47322 0.78636 0.87914 1.00000
Ba44 Ba 0.02678 0.40592 0.81314 1.00000
Ba45 Ba 0.40722 0.28636 0.31314 1.00000
Ba46 Ba 0.02678 0.62086 0.71364 1.00000
Ba47 Ba 0.68686 0.47322 0.59408 1.00000
Ba48 Ba 0.28636 0.87914 0.97322 1.00000
