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InSb3F12

Alexandria ALEX

Alex-ID: agm080388376 · 空间群: P1 (#1)

基础信息

化学式
InSb3F12
Alex-ID
agm080388376
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
304.42
ų
晶胞参数 a
6.7434
Å
晶胞参数 b
7.1146
Å
晶胞参数 c
7.8315
Å
α 角
112.68
°
β 角
114.40
°
γ 角
93.64
°

组成

元素组成(原子分数)
组成信息
化学式
InSb3F12
In
1.00 · 6.3%
Sb
3.00 · 18.8%
F
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0319
eV/atom
形成能
-2.7150
eV/atom
校正后总能量
-75.6234
eV
原始总能量
-75.6234
eV

电子结构

间接带隙
3.4421
eV
直接带隙
3.6292
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C12_619_spg1

分解产物

InF3 SbF3

计算时间

2025-03-01 02:21:23

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: agm080388376).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm080388376
data_agm080388376
_cell_length_a     6.74340
_cell_length_b     7.11463
_cell_length_c     7.83152
_cell_angle_alpha  112.68388
_cell_angle_beta   114.39562
_cell_angle_gamma  93.64088
_cell_volume       304.41579
_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
  In1 In 0.92546 0.79617 0.83537 1.00000
  Sb1 Sb 0.54106 0.68110 0.07298 1.00000
  Sb2 Sb 0.96674 0.31164 0.35502 1.00000
  Sb3 Sb 0.36648 0.98338 0.66532 1.00000
  F1 F 0.63692 0.82451 0.60969 1.00000
  F2 F 0.93515 0.09209 0.05257 1.00000
  F3 F 0.22722 0.76328 0.04636 1.00000
  F4 F 0.18802 0.05278 0.42807 1.00000
  F5 F 0.34459 0.41156 0.82651 1.00000
  F6 F 0.71233 0.38613 0.17025 1.00000
  F7 F 0.46325 0.80807 0.87233 1.00000
  F8 F 0.78300 0.63853 0.96089 1.00000
  F9 F 0.10549 0.97341 0.74799 1.00000
  F10 F 0.88351 0.50090 0.59814 1.00000
  F11 F 0.18440 0.69421 0.45219 1.00000
  F12 F 0.73638 0.08223 0.30634 1.00000
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