Ba2ZnInF9
Alexandria ALEXAlex-ID: agm021745564 · 空间群: Pnma (#62)
基础信息
化学式
Ba2ZnInF9
Alex-ID
agm021745564
元素数
4
位点数
52
空间群
Pnma (#62)
晶系
orthorhombic
体积
829.18
ų
晶胞参数 a
5.9169
Å
晶胞参数 b
7.7256
Å
晶胞参数 c
18.1394
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
Ba2ZnInF9
Ba
8.00 · 15.4%
Zn
4.00 · 7.7%
In
4.00 · 7.7%
F
36.00 · 69.2%
能量与稳定性
凸包上方能量
0.0245
eV/atom
形成能
-3.4141
eV/atom
校正后总能量
-260.2466
eV
原始总能量
-260.2466
eV
电子结构
间接带隙
4.3828
eV
直接带隙
4.4121
eV
费米能级态密度
0.0000
总磁矩
0.0054
μB
其他信息
原型 ID
ABC2D9_45_spg14
分解产物
Ba3In2F12 BaZn2F6
计算时间
2024-12-26 18:17:16
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: agm021745564).
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 agm021745564
data_agm021745564
_cell_length_a 5.91692
_cell_length_b 7.72556
_cell_length_c 18.13939
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 829.17920
_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 0.93591 0.78427 1.00000
Ba2 Ba 0.75000 0.56409 0.28427 1.00000
Ba3 Ba 0.25000 0.06409 0.21573 1.00000
Ba4 Ba 0.25000 0.43591 0.71573 1.00000
Ba5 Ba 0.25000 0.30158 0.46579 1.00000
Ba6 Ba 0.25000 0.19842 0.96579 1.00000
Ba7 Ba 0.75000 0.69842 0.53421 1.00000
Ba8 Ba 0.75000 0.80158 0.03421 1.00000
Zn1 Zn 0.25000 0.73989 0.90991 1.00000
Zn2 Zn 0.25000 0.76011 0.40991 1.00000
Zn3 Zn 0.75000 0.26011 0.09009 1.00000
Zn4 Zn 0.75000 0.23989 0.59009 1.00000
In1 In 0.75000 0.41784 0.87356 1.00000
In2 In 0.75000 0.08216 0.37356 1.00000
In3 In 0.25000 0.58216 0.12644 1.00000
In4 In 0.25000 0.91784 0.62644 1.00000
F1 F 0.75000 0.58239 0.78414 1.00000
F2 F 0.75000 0.91761 0.28414 1.00000
F3 F 0.25000 0.41761 0.21586 1.00000
F4 F 0.25000 0.08239 0.71586 1.00000
F5 F 0.50306 0.93822 0.43084 1.00000
F6 F 0.99694 0.56178 0.93084 1.00000
F7 F 0.00306 0.06178 0.56916 1.00000
F8 F 0.49694 0.43822 0.06916 1.00000
F9 F 0.49694 0.06178 0.56916 1.00000
F10 F 0.00306 0.43822 0.06916 1.00000
F11 F 0.99694 0.93822 0.43084 1.00000
F12 F 0.50306 0.56178 0.93084 1.00000
F13 F 0.00229 0.57701 0.41571 1.00000
F14 F 0.49771 0.92299 0.91571 1.00000
F15 F 0.50229 0.42299 0.58429 1.00000
F16 F 0.99771 0.07701 0.08429 1.00000
F17 F 0.99771 0.42299 0.58429 1.00000
F18 F 0.50229 0.07701 0.08429 1.00000
F19 F 0.49771 0.57701 0.41571 1.00000
F20 F 0.00229 0.92299 0.91571 1.00000
F21 F 0.48795 0.23598 0.33398 1.00000
F22 F 0.01205 0.26402 0.83398 1.00000
F23 F 0.98795 0.76402 0.66602 1.00000
F24 F 0.51205 0.73598 0.16602 1.00000
F25 F 0.51205 0.76402 0.66602 1.00000
F26 F 0.98795 0.73598 0.16602 1.00000
F27 F 0.01205 0.23598 0.33398 1.00000
F28 F 0.48795 0.26402 0.83398 1.00000
F29 F 0.25000 0.74671 0.53183 1.00000
F30 F 0.25000 0.75329 0.03183 1.00000
F31 F 0.75000 0.25329 0.46817 1.00000
F32 F 0.75000 0.24671 0.96817 1.00000
F33 F 0.25000 0.70647 0.80321 1.00000
F34 F 0.25000 0.79353 0.30321 1.00000
F35 F 0.75000 0.29353 0.19679 1.00000
F36 F 0.75000 0.20647 0.69679 1.00000
