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K3In2P3

Alexandria ALEX

Alex-ID: agm009985342 · 空间群: Cmcm (#63)

基础信息

化学式
K3In2P3
Alex-ID
agm009985342
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
454.68
ų
晶胞参数 a
6.3761
Å
晶胞参数 b
6.3761
Å
晶胞参数 c
14.9754
Å
α 角
90.00
°
β 角
90.00
°
γ 角
131.68
°

组成

元素组成(原子分数)
组成信息
化学式
K3In2P3
K
6.00 · 37.5%
In
4.00 · 25.0%
P
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.1736
eV/atom
形成能
-0.2022
eV/atom
校正后总能量
-53.3859
eV
原始总能量
-53.3859
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0382
eV
费米能级态密度
6.4362
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_119_spg63

分解产物

K3InP2 K2P3 KInP

计算时间

2024-03-31 16:13:11

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: agm009985342).

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 agm009985342
data_agm009985342
_cell_length_a     6.37609
_cell_length_b     6.37609
_cell_length_c     14.97542
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.68380
_cell_volume       454.68232
_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 0.07445 0.92555 0.87830 1.00000
  K2 K 0.92555 0.07445 0.37830 1.00000
  K3 K 0.07445 0.92555 0.62170 1.00000
  K4 K 0.92555 0.07445 0.12170 1.00000
  K5 K 0.38108 0.61892 0.75000 1.00000
  K6 K 0.61892 0.38108 0.25000 1.00000
  In1 In 0.22200 0.77800 0.41617 1.00000
  In2 In 0.77800 0.22200 0.91617 1.00000
  In3 In 0.22200 0.77800 0.08383 1.00000
  In4 In 0.77800 0.22200 0.58383 1.00000
  P1 P 0.41298 0.58702 0.97196 1.00000
  P2 P 0.58702 0.41298 0.47196 1.00000
  P3 P 0.41298 0.58702 0.52804 1.00000
  P4 P 0.58702 0.41298 0.02804 1.00000
  P5 P 0.69300 0.30700 0.75000 1.00000
  P6 P 0.30700 0.69300 0.25000 1.00000
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