BiSb3F12

Alexandria ALEX

Alex-ID: agm080979985 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

BiSb3F12

Alex-ID

agm080979985

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

589.01

Å³

晶胞参数 a

7.8798

晶胞参数 b

8.6475

晶胞参数 c

8.6498

α 角

90.03

β 角

90.00

γ 角

92.12

组成

元素组成（原子分数）

组成信息

化学式

BiSb3F12

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

能量与稳定性

凸包上方能量

0.0164

eV/atom

形成能

-2.7186

eV/atom

校正后总能量

-153.5856

原始总能量

-153.5856

电子结构

间接带隙

4.2414

直接带隙

4.2505

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C12_677_spg4

分解产物

SbF3 BiF3

计算时间

2025-03-26 07:23:14.480900

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: agm080979985).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm080979985
data_agm080979985
_cell_length_a     7.87983
_cell_length_b     8.64754
_cell_length_c     8.64982
_cell_angle_alpha  90.02882
_cell_angle_beta   90.00448
_cell_angle_gamma  92.11693
_cell_volume       589.00607
_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
  Bi1 Bi 0.95841 0.05888 0.00602 1.00000
  Bi2 Bi 0.54170 0.44105 0.50603 1.00000
  Sb1 Sb 0.53128 0.94135 0.44014 1.00000
  Sb2 Sb 0.46561 0.44740 0.00631 1.00000
  Sb3 Sb 0.04256 0.54679 0.44016 1.00000
  Sb4 Sb 0.03433 0.05263 0.50636 1.00000
  Sb5 Sb 0.96869 0.55858 0.93960 1.00000
  Sb6 Sb 0.45743 0.95331 0.94073 1.00000
  F1 F 0.50861 0.17479 0.89511 1.00000
  F2 F 0.22823 0.07857 0.05599 1.00000
  F3 F 0.70839 0.93435 0.88449 1.00000
  F4 F 0.55888 0.99473 0.15050 1.00000
  F5 F 0.20788 0.59477 0.87568 1.00000
  F6 F 0.01879 0.32768 0.92674 1.00000
  F7 F 0.06012 0.53534 0.15393 1.00000
  F8 F 0.00910 0.81519 0.01792 1.00000
  F9 F 0.05557 0.03450 0.77108 1.00000
  F10 F 0.96685 0.83074 0.53104 1.00000
  F11 F 0.79672 0.09914 0.56065 1.00000
  F12 F 0.93996 0.02231 0.28382 1.00000
  F13 F 0.27195 0.42221 0.55598 1.00000
  F14 F 0.99201 0.32513 0.39497 1.00000
  F15 F 0.94099 0.50580 0.64993 1.00000
  F16 F 0.79164 0.56514 0.38375 1.00000
  F17 F 0.44445 0.46465 0.27102 1.00000
  F18 F 0.70341 0.40143 0.06036 1.00000
  F19 F 0.56004 0.47807 0.78383 1.00000
  F20 F 0.53242 0.66941 0.03168 1.00000
  F21 F 0.29213 0.90499 0.37603 1.00000
  F22 F 0.49144 0.68496 0.51738 1.00000
  F23 F 0.48048 0.17223 0.42819 1.00000
  F24 F 0.43991 0.96389 0.65456 1.00000

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