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Li3CaP2

Alexandria ALEX

Alex-ID: agm005769737 · 空间群: Immm (#71)

基础信息

化学式
Li3CaP2
Alex-ID
agm005769737
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
206.35
ų
晶胞参数 a
4.1292
Å
晶胞参数 b
7.8530
Å
晶胞参数 c
7.8513
Å
α 角
58.20
°
β 角
74.75
°
γ 角
74.76
°

组成

元素组成(原子分数)
组成信息
化学式
Li3CaP2
Li
6.00 · 50.0%
Ca
2.00 · 16.7%
P
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0428
eV/atom
形成能
-0.7947
eV/atom
校正后总能量
-46.6634
eV
原始总能量
-46.6634
eV

电子结构

间接带隙
0.9218
eV
直接带隙
1.1353
eV
费米能级态密度
-0.0168
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_848_spg71

分解产物

Li4Ca3P4 Li3P LiP

计算时间

2023-08-22 09:20:07.788732

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: agm005769737).

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 agm005769737
data_agm005769737
_cell_length_a     4.12920
_cell_length_b     7.85297
_cell_length_c     7.85133
_cell_angle_alpha  58.19960
_cell_angle_beta   74.75412
_cell_angle_gamma  74.75736
_cell_volume       206.34547
_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
  Li1 Li 0.33642 0.47704 0.85012 1.00000
  Li2 Li 0.99983 0.33744 0.66289 1.00000
  Li3 Li 0.66331 0.15066 0.52273 1.00000
  Li4 Li 0.33669 0.84934 0.47727 1.00000
  Li5 Li 0.00017 0.66256 0.33711 1.00000
  Li6 Li 0.66358 0.52296 0.14988 1.00000
  Ca1 Ca 0.86138 0.13834 0.13889 1.00000
  Ca2 Ca 0.13862 0.86166 0.86111 1.00000
  P1 P 0.49994 0.14711 0.85301 1.00000
  P2 P 0.50006 0.85289 0.14699 1.00000
  P3 P 0.80813 0.69182 0.69192 1.00000
  P4 P 0.19187 0.30818 0.30808 1.00000
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