KS14Br

Alexandria ALEX

Alex-ID: agm005753416 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

KS14Br

Alex-ID

agm005753416

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

1,229.24

Å³

晶胞参数 a

12.3339

晶胞参数 b

12.3339

晶胞参数 c

12.3339

α 角

119.36

β 角

128.40

γ 角

83.60

组成

元素组成（原子分数）

组成信息

化学式

KS14Br

2.00 · 6.3%

28.00 · 87.5%

2.00 · 6.3%

能量与稳定性

凸包上方能量

0.0063

eV/atom

形成能

-0.6700

eV/atom

校正后总能量

-142.5590

原始总能量

-123.9821

电子结构

间接带隙

1.0110

直接带隙

1.0134

费米能级态密度

-0.2893

总磁矩

0.0028

μB

其他信息

原型 ID

ABC14_132_spg74

分解产物

KS12 KS6Br S8Br

计算时间

2023-07-24 04:46:01.654561

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: agm005753416).

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 agm005753416
data_agm005753416
_cell_length_a     12.33392
_cell_length_b     12.33392
_cell_length_c     12.33392
_cell_angle_alpha  119.36137
_cell_angle_beta   128.40275
_cell_angle_gamma  83.59811
_cell_volume       1229.24245
_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 0.00000 0.50000 0.00000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  S1 S 0.55767 0.80865 0.74902 1.00000
  S2 S 0.44233 0.19135 0.25098 1.00000
  S3 S 0.55963 0.30865 0.25098 1.00000
  S4 S 0.44037 0.69135 0.74902 1.00000
  S5 S 0.21442 0.43711 0.77730 1.00000
  S6 S 0.78558 0.56289 0.22270 1.00000
  S7 S 0.15981 0.93711 0.22270 1.00000
  S8 S 0.84019 0.06289 0.77730 1.00000
  S9 S 0.41328 0.33469 0.07859 1.00000
  S10 S 0.58672 0.66531 0.92141 1.00000
  S11 S 0.75610 0.83469 0.92141 1.00000
  S12 S 0.24390 0.16531 0.07859 1.00000
  S13 S 0.79782 0.25773 0.12802 1.00000
  S14 S 0.20218 0.33020 0.45991 1.00000
  S15 S 0.62971 0.75773 0.45991 1.00000
  S16 S 0.37029 0.83020 0.12802 1.00000
  S17 S 0.20218 0.74227 0.87198 1.00000
  S18 S 0.79782 0.66980 0.54009 1.00000
  S19 S 0.37029 0.24227 0.54009 1.00000
  S20 S 0.62971 0.16980 0.87198 1.00000
  S21 S 0.27753 0.80588 0.20832 1.00000
  S22 S 0.72247 0.93079 0.52835 1.00000
  S23 S 0.09756 0.30588 0.52835 1.00000
  S24 S 0.90244 0.43079 0.20832 1.00000
  S25 S 0.72247 0.19412 0.79168 1.00000
  S26 S 0.27753 0.06921 0.47165 1.00000
  S27 S 0.90244 0.69412 0.47165 1.00000
  S28 S 0.09756 0.56921 0.79168 1.00000
  Br1 Br 0.88555 0.25000 0.63555 1.00000
  Br2 Br 0.11445 0.75000 0.36445 1.00000

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