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Ca4PrSe5

Alexandria ALEX

Alex-ID: agm065378751 · 空间群: Immm (#71)

基础信息

化学式
Ca4PrSe5
Alex-ID
agm065378751
元素数
3
位点数
10
空间群
Immm (#71)
晶系
orthorhombic
体积
266.31
ų
晶胞参数 a
11.2150
Å
晶胞参数 b
11.2150
Å
晶胞参数 c
11.2150
Å
α 角
158.41
°
β 角
149.08
°
γ 角
38.02
°

组成

元素组成(原子分数)
组成信息
化学式
Ca4PrSe5
Ca
4.00 · 40.0%
Pr
1.00 · 10.0%
Se
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0203
eV/atom
形成能
-1.9683
eV/atom
校正后总能量
-49.9285
eV
原始总能量
-49.9285
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
2.6367
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_216_spg12

分解产物

CaPr4Se5 CaSe

计算时间

2025-03-25 05:03:13

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: agm065378751).

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 agm065378751
data_agm065378751
_cell_length_a     11.21499
_cell_length_b     11.21499
_cell_length_c     11.21499
_cell_angle_alpha  158.41004
_cell_angle_beta   149.08251
_cell_angle_gamma  38.02434
_cell_volume       266.31259
_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 0.89871 0.39871 0.50000 1.00000
  Ca2 Ca 0.29867 0.79867 0.50000 1.00000
  Ca3 Ca 0.70133 0.20133 0.50000 1.00000
  Ca4 Ca 0.10129 0.60129 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.60267 0.60267 0.00000 1.00000
  Se2 Se 0.80048 0.80048 0.00000 1.00000
  Se3 Se 0.19952 0.19952 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.00000 1.00000
  Se5 Se 0.39733 0.39733 0.00000 1.00000
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