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KPBr2

Alexandria ALEX

Alex-ID: agm004144192 · 空间群: R-3m (#166)

基础信息

化学式
KPBr2
Alex-ID
agm004144192
元素数
3
位点数
4
空间群
R-3m (#166)
晶系
trigonal
体积
119.93
ų
晶胞参数 a
6.7799
Å
晶胞参数 b
6.7799
Å
晶胞参数 c
6.7799
Å
α 角
40.77
°
β 角
40.77
°
γ 角
40.77
°

组成

元素组成(原子分数)
组成信息
化学式
KPBr2
Br
2.00 · 50.0%
K
1.00 · 25.0%
P
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.7831
eV/atom
形成能
-0.2100
eV/atom
校正后总能量
-10.6978
eV
原始总能量
-10.6978
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1058
eV
费米能级态密度
2.8571
总磁矩
0.5755
μB

其他信息

原型 ID

ABC2_5_spg166

分解产物

PBr3 P KBr

计算时间

2023-03-16 09:39:15.123640

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: agm004144192).

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 agm004144192
data_agm004144192
_cell_length_a     6.77990
_cell_length_b     6.77990
_cell_length_c     6.77990
_cell_angle_alpha  40.77031
_cell_angle_beta   40.77031
_cell_angle_gamma  40.77031
_cell_volume       119.92801
_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
  Br1 Br 0.02046 0.02046 0.02046 1.00000
  Br2 Br 0.47954 0.47954 0.47954 1.00000
  K1 K 0.25000 0.25000 0.25000 1.00000
  P1 P 0.75000 0.75000 0.75000 1.00000
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