Sb4Br13F7

Alexandria ALEX

Alex-ID: agm008587307 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sb4Br13F7

Alex-ID

agm008587307

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

815.99

Å³

晶胞参数 a

7.7480

晶胞参数 b

10.8606

晶胞参数 c

11.1035

α 角

83.10

β 角

112.19

γ 角

109.40

组成

元素组成（原子分数）

组成信息

化学式

Sb4Br13F7

4.00 · 16.7%

13.00 · 54.2%

7.00 · 29.2%

能量与稳定性

凸包上方能量

0.0595

eV/atom

形成能

-1.1653

eV/atom

校正后总能量

-76.1470

原始总能量

-76.1470

电子结构

间接带隙

0.6449

直接带隙

0.6886

费米能级态密度

-0.5407

总磁矩

0.0000

μB

其他信息

原型 ID

A4B7C13_2_spg1

分解产物

SbBr3 Br SbF3

计算时间

2024-12-03 05:49:47

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: agm008587307).

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 agm008587307
data_agm008587307
_cell_length_a     7.74799
_cell_length_b     10.86057
_cell_length_c     11.10347
_cell_angle_alpha  83.10421
_cell_angle_beta   112.19039
_cell_angle_gamma  109.40089
_cell_volume       815.98909
_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
  Sb1 Sb 0.80808 0.74998 0.83846 1.00000
  Sb2 Sb 0.21807 0.24808 0.16392 1.00000
  Sb3 Sb 0.02557 0.83651 0.24951 1.00000
  Sb4 Sb 0.96348 0.15684 0.76108 1.00000
  Br1 Br 0.63866 0.72260 0.59687 1.00000
  Br2 Br 0.30660 0.28616 0.40011 1.00000
  Br3 Br 0.14044 0.75380 0.84887 1.00000
  Br4 Br 0.54049 0.23611 0.16984 1.00000
  Br5 Br 0.14168 0.90970 0.47906 1.00000
  Br6 Br 0.75894 0.09025 0.52972 1.00000
  Br7 Br 0.88184 0.59688 0.27582 1.00000
  Br8 Br 0.01482 0.39640 0.72998 1.00000
  Br9 Br 0.68105 0.51946 0.90137 1.00000
  Br10 Br 0.25895 0.47860 0.08802 1.00000
  Br11 Br 0.71174 0.89357 0.16409 1.00000
  Br12 Br 0.34989 0.83294 0.24989 1.00000
  Br13 Br 0.28760 0.15354 0.76337 1.00000
  F1 F 0.94775 0.80737 0.03205 1.00000
  F2 F 0.11409 0.18355 0.96486 1.00000
  F3 F 0.92477 0.95849 0.81583 1.00000
  F4 F 0.14837 0.04806 0.19101 1.00000
  F5 F 0.60251 0.80090 0.85316 1.00000
  F6 F 0.94291 0.21291 0.12378 1.00000
  F7 F 0.74068 0.12729 0.80933 1.00000

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