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CaPm4PrSe8

Alexandria ALEX

Alex-ID: agm004918924 · 空间群: R3m (#160)

基础信息

化学式
CaPm4PrSe8
Alex-ID
agm004918924
元素数
4
位点数
14
空间群
R3m (#160)
晶系
trigonal
体积
461.46
ų
晶胞参数 a
8.6604
Å
晶胞参数 b
8.6604
Å
晶胞参数 c
8.6876
Å
α 角
60.10
°
β 角
60.10
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaPm4PrSe8
Ca
1.00 · 7.1%
Pm
4.00 · 28.6%
Pr
1.00 · 7.1%
Se
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1182
eV/atom
形成能
-1.7974
eV/atom
校正后总能量
-78.8773
eV
原始总能量
-78.8773
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
3.9425
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D8_5_spg160

分解产物

Pm5Se6 PmPrSe3 Pm2Se3 CaSe

计算时间

2022-07-02 10:41:03.977129

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: agm004918924).

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 agm004918924
data_agm004918924
_cell_length_a     8.66041
_cell_length_b     8.66041
_cell_length_c     8.68759
_cell_angle_alpha  60.10343
_cell_angle_beta   60.10343
_cell_angle_gamma  60.00000
_cell_volume       461.46453
_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 0.37451 0.37451 0.87646 1.00000
  Pm1 Pm 0.62539 0.62539 0.12383 1.00000
  Pm2 Pm 0.00200 0.49380 0.50220 1.00000
  Pm3 Pm 0.49380 0.00200 0.50220 1.00000
  Pm4 Pm 0.00200 0.00200 0.50220 1.00000
  Pr1 Pr 0.00203 0.00203 0.99390 1.00000
  Se1 Se 0.24398 0.77407 0.73796 1.00000
  Se2 Se 0.77407 0.24398 0.73796 1.00000
  Se3 Se 0.24398 0.24398 0.73796 1.00000
  Se4 Se 0.24138 0.24138 0.27585 1.00000
  Se5 Se 0.75575 0.22706 0.26143 1.00000
  Se6 Se 0.22706 0.75575 0.26143 1.00000
  Se7 Se 0.75575 0.75575 0.26143 1.00000
  Se8 Se 0.75827 0.75827 0.72518 1.00000
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