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Ca4Pa3P8

Alexandria ALEX

Alex-ID: agm005706404 · 空间群: R-3m (#166)

基础信息

化学式
Ca4Pa3P8
Alex-ID
agm005706404
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
414.77
ų
晶胞参数 a
8.1430
Å
晶胞参数 b
8.1430
Å
晶胞参数 c
8.6181
Å
α 角
61.81
°
β 角
61.81
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca4Pa3P8
Ca
4.00 · 26.7%
Pa
3.00 · 20.0%
P
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.3179
eV/atom
形成能
-0.9039
eV/atom
校正后总能量
-93.3416
eV
原始总能量
-93.3416
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
14.2285
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C8_7_spg166

分解产物

Ca2PaP3 PaP2

计算时间

2023-06-29 18:33:30.747029

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: agm005706404).

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 agm005706404
data_agm005706404
_cell_length_a     8.14298
_cell_length_b     8.14298
_cell_length_c     8.61812
_cell_angle_alpha  61.80747
_cell_angle_beta   61.80747
_cell_angle_gamma  59.99998
_cell_volume       414.76675
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.35343 0.35343 0.93972 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Ca4 Ca 0.64657 0.64657 0.06028 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  P1 P 0.22809 0.22809 0.31572 1.00000
  P2 P 0.22189 0.74784 0.28243 1.00000
  P3 P 0.74784 0.74784 0.28243 1.00000
  P4 P 0.74784 0.22189 0.28243 1.00000
  P5 P 0.77191 0.77191 0.68428 1.00000
  P6 P 0.77811 0.25216 0.71757 1.00000
  P7 P 0.25216 0.25216 0.71757 1.00000
  P8 P 0.25216 0.77811 0.71757 1.00000
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