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KS3Br

Alexandria ALEX

Alex-ID: agm018930367 · 空间群: P-1 (#2)

基础信息

化学式
KS3Br
Alex-ID
agm018930367
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
333.35
ų
晶胞参数 a
5.9390
Å
晶胞参数 b
6.5203
Å
晶胞参数 c
8.9677
Å
α 角
103.55
°
β 角
99.00
°
γ 角
89.19
°

组成

元素组成(原子分数)
组成信息
化学式
KS3Br
K
2.00 · 20.0%
S
6.00 · 60.0%
Br
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0273
eV/atom
形成能
-1.0244
eV/atom
校正后总能量
-40.5584
eV
原始总能量
-36.5776
eV

电子结构

间接带隙
2.3717
eV
直接带隙
2.4997
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_1077_spg11

分解产物

KS6Br KBr

计算时间

2024-12-09 19:07:21

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: agm018930367).

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 agm018930367
data_agm018930367
_cell_length_a     5.93900
_cell_length_b     6.52028
_cell_length_c     8.96775
_cell_angle_alpha  103.55159
_cell_angle_beta   98.99697
_cell_angle_gamma  89.18684
_cell_volume       333.35362
_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
  K1 K 0.25573 0.27386 0.07576 1.00000
  K2 K 0.74427 0.72614 0.92424 1.00000
  S1 S 0.18876 0.70498 0.44623 1.00000
  S2 S 0.81124 0.29502 0.55377 1.00000
  S3 S 0.15598 0.34140 0.63981 1.00000
  S4 S 0.84402 0.65860 0.36019 1.00000
  S5 S 0.79524 0.33552 0.32705 1.00000
  S6 S 0.20476 0.66448 0.67295 1.00000
  Br1 Br 0.28167 0.77819 0.08772 1.00000
  Br2 Br 0.71833 0.22181 0.91228 1.00000
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