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Ca2(PH3)3

Alexandria ALEX

Alex-ID: agm006201508 · 空间群: P1 (#1)

基础信息

化学式
Ca2(PH3)3
Alex-ID
agm006201508
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
195.73
ų
晶胞参数 a
9.2372
Å
晶胞参数 b
4.2474
Å
晶胞参数 c
5.9051
Å
α 角
83.91
°
β 角
79.64
°
γ 角
118.28
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2(PH3)3
Ca
2.00 · 14.3%
P
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.0761
eV/atom
形成能
-0.3156
eV/atom
校正后总能量
-53.8099
eV
原始总能量
-53.8099
eV

电子结构

间接带隙
2.1616
eV
直接带隙
2.4819
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_941_spg2

分解产物

PH4 CaH10 CaPH

计算时间

2024-02-02 07:30:06

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: agm006201508).

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 agm006201508
data_agm006201508
_cell_length_a     9.23719
_cell_length_b     4.24738
_cell_length_c     5.90505
_cell_angle_alpha  83.90738
_cell_angle_beta   79.64124
_cell_angle_gamma  118.28480
_cell_volume       195.73393
_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 0.33884 0.67313 0.90609 1.00000
  Ca2 Ca 0.51756 0.32312 0.22565 1.00000
  P1 P 0.23397 0.55394 0.45165 1.00000
  P2 P 0.97652 0.53690 0.03920 1.00000
  P3 P 0.62327 0.56900 0.64888 1.00000
  H1 H 0.91799 0.62045 0.25257 1.00000
  H2 H 0.95044 0.77931 0.88783 1.00000
  H3 H 0.64811 0.28079 0.75174 1.00000
  H4 H 0.32139 0.14079 0.01861 1.00000
  H5 H 0.80190 0.81501 0.54868 1.00000
  H6 H 0.25440 0.25465 0.54686 1.00000
  H7 H 0.05457 0.35890 0.55876 1.00000
  H8 H 0.81446 0.22182 0.05372 1.00000
  H9 H 0.54659 0.87220 0.10978 1.00000
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