BaBAsF10
Alexandria ALEXAlex-ID: agm005221231 · 空间群: Pnma (#62)
基础信息
化学式
BaBAsF10
Alex-ID
agm005221231
元素数
4
位点数
52
空间群
Pnma (#62)
晶系
orthorhombic
体积
834.88
ų
晶胞参数 a
6.3987
Å
晶胞参数 b
10.7141
Å
晶胞参数 c
12.1779
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
BaBAsF10
Ba
4.00 · 7.7%
B
4.00 · 7.7%
As
4.00 · 7.7%
F
40.00 · 76.9%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-3.1946
eV/atom
校正后总能量
-275.9403
eV
原始总能量
-275.9403
eV
电子结构
间接带隙
5.0721
eV
直接带隙
5.0721
eV
费米能级态密度
0.0000
总磁矩
0.4797
μB
其他信息
原型 ID
ABCD10_0_spg62
分解产物
BaBAsF10
计算时间
2022-12-16 05:34:24.430901
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: agm005221231).
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 agm005221231
data_agm005221231
_cell_length_a 6.39870
_cell_length_b 10.71414
_cell_length_c 12.17791
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 834.87525
_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 0.26104 0.61443 1.00000
Ba2 Ba 0.75000 0.76104 0.88557 1.00000
Ba3 Ba 0.25000 0.73896 0.38557 1.00000
Ba4 Ba 0.25000 0.23896 0.11443 1.00000
B1 B 0.75000 0.63826 0.56999 1.00000
B2 B 0.75000 0.13826 0.93001 1.00000
B3 B 0.25000 0.36174 0.43001 1.00000
B4 B 0.25000 0.86174 0.06999 1.00000
As1 As 0.25000 0.97977 0.69646 1.00000
As2 As 0.25000 0.47977 0.80354 1.00000
As3 As 0.75000 0.02023 0.30354 1.00000
As4 As 0.75000 0.52023 0.19646 1.00000
F1 F 0.57031 0.68201 0.51450 1.00000
F2 F 0.92969 0.18201 0.98550 1.00000
F3 F 0.07031 0.31799 0.48550 1.00000
F4 F 0.42969 0.81799 0.01450 1.00000
F5 F 0.42969 0.31799 0.48550 1.00000
F6 F 0.07031 0.81799 0.01450 1.00000
F7 F 0.92969 0.68201 0.51450 1.00000
F8 F 0.57031 0.18201 0.98550 1.00000
F9 F 0.75000 0.50628 0.57105 1.00000
F10 F 0.75000 0.00628 0.92895 1.00000
F11 F 0.25000 0.49372 0.42895 1.00000
F12 F 0.25000 0.99372 0.07105 1.00000
F13 F 0.75000 0.68278 0.67909 1.00000
F14 F 0.75000 0.18278 0.82091 1.00000
F15 F 0.25000 0.31722 0.32091 1.00000
F16 F 0.25000 0.81722 0.17909 1.00000
F17 F 0.25000 0.88619 0.57587 1.00000
F18 F 0.25000 0.38619 0.92413 1.00000
F19 F 0.75000 0.11381 0.42413 1.00000
F20 F 0.75000 0.61381 0.07587 1.00000
F21 F 0.44700 0.88180 0.75315 1.00000
F22 F 0.05300 0.38180 0.74685 1.00000
F23 F 0.94700 0.11820 0.24685 1.00000
F24 F 0.55300 0.61820 0.25315 1.00000
F25 F 0.55300 0.11820 0.24685 1.00000
F26 F 0.94700 0.61820 0.25315 1.00000
F27 F 0.05300 0.88180 0.75315 1.00000
F28 F 0.44700 0.38180 0.74685 1.00000
F29 F 0.25000 0.07331 0.81334 1.00000
F30 F 0.25000 0.57331 0.68666 1.00000
F31 F 0.75000 0.92669 0.18666 1.00000
F32 F 0.75000 0.42669 0.31334 1.00000
F33 F 0.05264 0.07451 0.63494 1.00000
F34 F 0.44736 0.57451 0.86506 1.00000
F35 F 0.55264 0.92549 0.36506 1.00000
F36 F 0.94736 0.42549 0.13494 1.00000
F37 F 0.94736 0.92549 0.36506 1.00000
F38 F 0.55264 0.42549 0.13494 1.00000
F39 F 0.44736 0.07451 0.63494 1.00000
F40 F 0.05264 0.57451 0.86506 1.00000
