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Ca5P3H

Alexandria ALEX

Alex-ID: agm005285432 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
Ca5P3H
Alex-ID
agm005285432
元素数
3
位点数
18
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
387.59
ų
晶胞参数 a
8.2620
Å
晶胞参数 b
8.2620
Å
晶胞参数 c
6.5565
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ca5P3H
Ca
10.00 · 55.6%
P
6.00 · 33.3%
H
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.0915
eV/atom
校正后总能量
-78.6056
eV
原始总能量
-78.6056
eV

电子结构

间接带隙
0.6652
eV
直接带隙
0.7708
eV
费米能级态密度
-0.0480
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_8_spg193

分解产物

Ca5P3H

计算时间

2023-05-07 14:01:00.010117

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: agm005285432).

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 agm005285432
data_agm005285432
_cell_length_a     8.26199
_cell_length_b     8.26199
_cell_length_c     6.55650
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       387.58988
_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
  Ca1 Ca 0.33333 0.66667 0.50000 1.00000
  Ca2 Ca 0.66667 0.33333 0.50000 1.00000
  Ca3 Ca 0.66667 0.33333 0.00000 1.00000
  Ca4 Ca 0.33333 0.66667 0.00000 1.00000
  Ca5 Ca 0.24897 0.00000 0.75000 1.00000
  Ca6 Ca 0.75103 0.75103 0.75000 1.00000
  Ca7 Ca 0.00000 0.24897 0.75000 1.00000
  Ca8 Ca 0.75103 0.00000 0.25000 1.00000
  Ca9 Ca 0.24897 0.24897 0.25000 1.00000
  Ca10 Ca 0.00000 0.75103 0.25000 1.00000
  P1 P 0.60908 0.00000 0.75000 1.00000
  P2 P 0.39092 0.39092 0.75000 1.00000
  P3 P 0.00000 0.60908 0.75000 1.00000
  P4 P 0.39092 0.00000 0.25000 1.00000
  P5 P 0.60908 0.60908 0.25000 1.00000
  P6 P 0.00000 0.39092 0.25000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
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