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Cs2KCuBr5

Alexandria ALEX

Alex-ID: agm005151371 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Cs2KCuBr5
Alex-ID
agm005151371
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
773.44
ų
晶胞参数 a
4.6469
Å
晶胞参数 b
10.9018
Å
晶胞参数 c
15.6263
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.31
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2KCuBr5
Cs
4.00 · 22.2%
K
2.00 · 11.1%
Cu
2.00 · 11.1%
Br
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0518
eV/atom
形成能
-1.2402
eV/atom
校正后总能量
-53.0025
eV
原始总能量
-53.0025
eV

电子结构

间接带隙
0.0358
eV
直接带隙
0.0358
eV
费米能级态密度
14.7174
总磁矩
2.4134
μB

其他信息

原型 ID

ABC2D5_218_spg36

分解产物

CsCuBr3 KBr CsBr

计算时间

2023-01-09 14:59:50.395118

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: agm005151371).

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 agm005151371
data_agm005151371
_cell_length_a     4.64694
_cell_length_b     10.90184
_cell_length_c     15.62631
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.30562
_cell_volume       773.44348
_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
  Cs1 Cs 0.86586 0.73173 0.85064 1.00000
  Cs2 Cs 0.13103 0.26206 0.69607 1.00000
  Cs3 Cs 0.13414 0.26827 0.35064 1.00000
  Cs4 Cs 0.86897 0.73794 0.19607 1.00000
  K1 K 0.80448 0.60897 0.55036 1.00000
  K2 K 0.19552 0.39103 0.05036 1.00000
  Cu1 Cu 0.56598 0.13196 0.88904 1.00000
  Cu2 Cu 0.43402 0.86804 0.38904 1.00000
  Br1 Br 0.34722 0.69445 0.02635 1.00000
  Br2 Br 0.67711 0.35422 0.89498 1.00000
  Br3 Br 0.49408 0.98816 0.77475 1.00000
  Br4 Br 0.30155 0.60309 0.69425 1.00000
  Br5 Br 0.95517 0.91034 0.44753 1.00000
  Br6 Br 0.65278 0.30555 0.52635 1.00000
  Br7 Br 0.32289 0.64578 0.39498 1.00000
  Br8 Br 0.50592 0.01184 0.27475 1.00000
  Br9 Br 0.69845 0.39691 0.19425 1.00000
  Br10 Br 0.04483 0.08966 0.94753 1.00000
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