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KMnAs2

Alexandria ALEX

Alex-ID: agm005750125 · 空间群: C2/c (#15)

基础信息

化学式
KMnAs2
Alex-ID
agm005750125
元素数
3
位点数
8
空间群
C2/c (#15)
晶系
monoclinic
体积
207.42
ų
晶胞参数 a
6.0718
Å
晶胞参数 b
6.1572
Å
晶胞参数 c
7.1325
Å
α 角
102.56
°
β 角
115.19
°
γ 角
59.27
°

组成

元素组成(原子分数)
组成信息
化学式
KMnAs2
K
2.00 · 25.0%
Mn
2.00 · 25.0%
As
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1327
eV/atom
形成能
-0.2319
eV/atom
校正后总能量
-40.9965
eV
原始总能量
-40.9965
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0193
eV
费米能级态密度
2.7766
总磁矩
5.2513
μB

其他信息

原型 ID

ABC2_2029_spg15

分解产物

MnAs KAs

计算时间

2023-07-12 04:12:48.655983

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: agm005750125).

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 agm005750125
data_agm005750125
_cell_length_a     6.07176
_cell_length_b     6.15725
_cell_length_c     7.13252
_cell_angle_alpha  102.56116
_cell_angle_beta   115.19113
_cell_angle_gamma  59.27268
_cell_volume       207.41585
_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 0.08504 0.25000 0.67008 1.00000
  K2 K 0.91496 0.75000 0.32992 1.00000
  Mn1 Mn 0.74941 0.25000 0.99881 1.00000
  Mn2 Mn 0.25059 0.75000 0.00119 1.00000
  As1 As 0.77684 0.87436 0.80931 1.00000
  As2 As 0.53247 0.62564 0.80931 1.00000
  As3 As 0.22316 0.12564 0.19069 1.00000
  As4 As 0.46753 0.37436 0.19069 1.00000
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