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KMg3Bi2

Alexandria ALEX

Alex-ID: agm005809149 · 空间群: C2/m (#12)

基础信息

化学式
KMg3Bi2
Alex-ID
agm005809149
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
389.92
ų
晶胞参数 a
4.7055
Å
晶胞参数 b
9.7450
Å
晶胞参数 c
9.7407
Å
α 角
115.08
°
β 角
90.00
°
γ 角
103.97
°

组成

元素组成(原子分数)
组成信息
化学式
KMg3Bi2
K
2.00 · 16.7%
Mg
6.00 · 50.0%
Bi
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0458
eV/atom
形成能
-0.2896
eV/atom
校正后总能量
-30.7712
eV
原始总能量
-30.7712
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1357
eV
费米能级态密度
2.1182
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_927_spg12

分解产物

KMgBi KMg4Bi3 Mg

计算时间

2023-08-22 14:51:04.877080

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: agm005809149).

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 agm005809149
data_agm005809149
_cell_length_a     4.70550
_cell_length_b     9.74498
_cell_length_c     9.74075
_cell_angle_alpha  115.07634
_cell_angle_beta   90.00034
_cell_angle_gamma  103.97081
_cell_volume       389.92447
_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 0.85975 0.71950 0.94042 1.00000
  K2 K 0.14025 0.28050 0.05958 1.00000
  Mg1 Mg 0.32141 0.64282 0.55347 1.00000
  Mg2 Mg 0.95970 0.91941 0.60704 1.00000
  Mg3 Mg 0.58185 0.16370 0.63739 1.00000
  Mg4 Mg 0.41815 0.83630 0.36261 1.00000
  Mg5 Mg 0.04030 0.08059 0.39296 1.00000
  Mg6 Mg 0.67859 0.35718 0.44653 1.00000
  Bi1 Bi 0.48691 0.97382 0.81216 1.00000
  Bi2 Bi 0.51309 0.02618 0.18784 1.00000
  Bi3 Bi 0.79760 0.59519 0.32311 1.00000
  Bi4 Bi 0.20240 0.40481 0.67689 1.00000
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