Ba3AlF9
Alexandria ALEXAlex-ID: agm005248677 · 空间群: Pnma (#62)
基础信息
化学式
Ba3AlF9
Alex-ID
agm005248677
元素数
3
位点数
104
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,750.19
ų
晶胞参数 a
5.6242
Å
晶胞参数 b
15.4346
Å
晶胞参数 c
20.1618
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Ba3AlF9
Ba
24.00 · 23.1%
Al
8.00 · 7.7%
F
72.00 · 69.2%
能量与稳定性
凸包上方能量
0.0103
eV/atom
形成能
-4.1129
eV/atom
校正后总能量
-606.1293
eV
原始总能量
-606.1293
eV
电子结构
间接带隙
6.3664
eV
直接带隙
6.3664
eV
费米能级态密度
0.0000
总磁矩
-1.0142
μB
其他信息
原型 ID
AB3C9_107_spg62
分解产物
Ba3Al2F12 BaF2
计算时间
2023-04-29 07:41:49.471481
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: agm005248677).
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 agm005248677
data_agm005248677
_cell_length_a 5.62421
_cell_length_b 15.43460
_cell_length_c 20.16180
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1750.19389
_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 0.25000 0.19138 0.10609 1.00000
Ba2 Ba 0.75000 0.80862 0.89391 1.00000
Ba3 Ba 0.75000 0.69138 0.39391 1.00000
Ba4 Ba 0.25000 0.30862 0.60609 1.00000
Ba5 Ba 0.25000 0.79192 0.24318 1.00000
Ba6 Ba 0.75000 0.20808 0.75682 1.00000
Ba7 Ba 0.75000 0.29192 0.25682 1.00000
Ba8 Ba 0.25000 0.70808 0.74318 1.00000
Ba9 Ba 0.25000 0.50559 0.32262 1.00000
Ba10 Ba 0.75000 0.49441 0.67738 1.00000
Ba11 Ba 0.75000 0.00559 0.17738 1.00000
Ba12 Ba 0.25000 0.99441 0.82262 1.00000
Ba13 Ba 0.25000 0.90645 0.02994 1.00000
Ba14 Ba 0.75000 0.09355 0.97006 1.00000
Ba15 Ba 0.75000 0.40645 0.47006 1.00000
Ba16 Ba 0.25000 0.59355 0.52994 1.00000
Ba17 Ba 0.25000 0.07437 0.31732 1.00000
Ba18 Ba 0.75000 0.92563 0.68268 1.00000
Ba19 Ba 0.75000 0.57437 0.18268 1.00000
Ba20 Ba 0.25000 0.42563 0.81732 1.00000
Ba21 Ba 0.25000 0.62314 0.99750 1.00000
Ba22 Ba 0.75000 0.37686 0.00250 1.00000
Ba23 Ba 0.75000 0.12314 0.50250 1.00000
Ba24 Ba 0.25000 0.87686 0.49750 1.00000
Al1 Al 0.25000 0.42607 0.11968 1.00000
Al2 Al 0.75000 0.57393 0.88032 1.00000
Al3 Al 0.75000 0.92607 0.38032 1.00000
Al4 Al 0.25000 0.07393 0.61968 1.00000
Al5 Al 0.25000 0.27777 0.38803 1.00000
Al6 Al 0.75000 0.72223 0.61197 1.00000
Al7 Al 0.75000 0.77777 0.11197 1.00000
Al8 Al 0.25000 0.22223 0.88803 1.00000
F1 F 0.25000 0.32059 0.47164 1.00000
F2 F 0.75000 0.67941 0.52836 1.00000
F3 F 0.75000 0.82059 0.02836 1.00000
F4 F 0.25000 0.17941 0.97164 1.00000
F5 F 0.25000 0.24873 0.30006 1.00000
F6 F 0.75000 0.75127 0.69994 1.00000
F7 F 0.75000 0.74873 0.19994 1.00000
F8 F 0.25000 0.25127 0.80006 1.00000
F9 F 0.25000 0.50327 0.18870 1.00000
F10 F 0.75000 0.49673 0.81130 1.00000
F11 F 0.75000 0.00327 0.31130 1.00000
F12 F 0.25000 0.99673 0.68870 1.00000
F13 F 0.25000 0.35612 0.04586 1.00000
F14 F 0.75000 0.64388 0.95414 1.00000
F15 F 0.75000 0.85612 0.45414 1.00000
F16 F 0.25000 0.14388 0.54586 1.00000
F17 F 0.25000 0.96213 0.22677 1.00000
F18 F 0.75000 0.03787 0.77323 1.00000
F19 F 0.75000 0.46213 0.27323 1.00000
F20 F 0.25000 0.53787 0.72677 1.00000
F21 F 0.25000 0.72557 0.44677 1.00000
F22 F 0.75000 0.27443 0.55323 1.00000
F23 F 0.75000 0.22557 0.05323 1.00000
F24 F 0.25000 0.77443 0.94677 1.00000
F25 F 0.99155 0.14644 0.21309 1.00000
F26 F 0.49155 0.85356 0.78691 1.00000
F27 F 0.00845 0.64644 0.28691 1.00000
F28 F 0.50845 0.35356 0.71309 1.00000
F29 F 0.00845 0.85356 0.78691 1.00000
F30 F 0.50845 0.14644 0.21309 1.00000
F31 F 0.99155 0.35356 0.71309 1.00000
F32 F 0.49155 0.64644 0.28691 1.00000
F33 F 0.00566 0.04497 0.07279 1.00000
F34 F 0.50566 0.95503 0.92721 1.00000
F35 F 0.99434 0.54497 0.42721 1.00000
F36 F 0.49434 0.45503 0.57279 1.00000
F37 F 0.99434 0.95503 0.92721 1.00000
F38 F 0.49434 0.04497 0.07279 1.00000
F39 F 0.00566 0.45503 0.57279 1.00000
F40 F 0.50566 0.54497 0.42721 1.00000
F41 F 0.01889 0.35710 0.36577 1.00000
F42 F 0.51889 0.64290 0.63423 1.00000
F43 F 0.98111 0.85710 0.13423 1.00000
F44 F 0.48111 0.14290 0.86577 1.00000
F45 F 0.98111 0.64290 0.63423 1.00000
F46 F 0.48111 0.35710 0.36577 1.00000
F47 F 0.01889 0.14290 0.86577 1.00000
F48 F 0.51889 0.85710 0.13423 1.00000
F49 F 0.01836 0.49360 0.07936 1.00000
F50 F 0.51836 0.50640 0.92064 1.00000
F51 F 0.98164 0.99360 0.42064 1.00000
F52 F 0.48164 0.00640 0.57936 1.00000
F53 F 0.98164 0.50640 0.92064 1.00000
F54 F 0.48164 0.49360 0.07936 1.00000
F55 F 0.01836 0.00640 0.57936 1.00000
F56 F 0.51836 0.99360 0.42064 1.00000
F57 F 0.02273 0.35741 0.15688 1.00000
F58 F 0.52273 0.64259 0.84312 1.00000
F59 F 0.97727 0.85741 0.34312 1.00000
F60 F 0.47727 0.14259 0.65688 1.00000
F61 F 0.97727 0.64259 0.84312 1.00000
F62 F 0.47727 0.35741 0.15688 1.00000
F63 F 0.02273 0.14259 0.65688 1.00000
F64 F 0.52273 0.85741 0.34312 1.00000
F65 F 0.02019 0.19653 0.40333 1.00000
F66 F 0.52019 0.80347 0.59667 1.00000
F67 F 0.97981 0.69653 0.09667 1.00000
F68 F 0.47981 0.30347 0.90333 1.00000
F69 F 0.97981 0.80347 0.59667 1.00000
F70 F 0.47981 0.19653 0.40333 1.00000
F71 F 0.02019 0.30347 0.90333 1.00000
F72 F 0.52019 0.69653 0.09667 1.00000
