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KAs2PH6

Alexandria ALEX

Alex-ID: agm004970592 · 空间群: Pnnm (#58)

基础信息

化学式
KAs2PH6
Alex-ID
agm004970592
元素数
4
位点数
20
空间群
Pnnm (#58)
晶系
orthorhombic
体积
298.29
ų
晶胞参数 a
6.2676
Å
晶胞参数 b
7.5114
Å
晶胞参数 c
6.3361
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KAs2PH6
K
2.00 · 10.0%
As
4.00 · 20.0%
P
2.00 · 10.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.2913
eV/atom
形成能
0.0945
eV/atom
校正后总能量
-68.6096
eV
原始总能量
-68.6096
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0538
eV
费米能级态密度
5.2590
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1223_spg58

分解产物

KPH6 AsH PH4 K3As7

计算时间

2022-07-23 14:11:40.519610

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: agm004970592).

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 agm004970592
data_agm004970592
_cell_length_a     6.26760
_cell_length_b     7.51138
_cell_length_c     6.33609
_cell_angle_alpha  89.99990
_cell_angle_beta   89.99794
_cell_angle_gamma  90.00000
_cell_volume       298.29257
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  As1 As 1.00000 0.95848 0.18856 1.00000
  As2 As 0.50000 0.54151 0.68857 1.00000
  As3 As 0.00000 0.04152 0.81144 1.00000
  As4 As 0.50000 0.45849 0.31143 1.00000
  P1 P 0.50000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  H1 H 0.18203 0.45838 0.15487 1.00000
  H2 H 0.68204 0.04162 0.65488 1.00000
  H3 H 0.81797 0.54162 0.84513 1.00000
  H4 H 0.31796 0.95838 0.34512 1.00000
  H5 H 0.50001 0.65925 0.25230 1.00000
  H6 H 0.00001 0.84075 0.75230 1.00000
  H7 H 0.49999 0.34075 0.74770 1.00000
  H8 H 0.99999 0.15925 0.24770 1.00000
  H9 H 0.81797 0.45837 0.15488 1.00000
  H10 H 0.31797 0.04163 0.65488 1.00000
  H11 H 0.18203 0.54163 0.84512 1.00000
  H12 H 0.68203 0.95837 0.34512 1.00000
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