导航

HEAS Data Platform · 材料科学计算数据库

Pr2CrSe4

Alexandria ALEX

Alex-ID: agm005485897 · 空间群: C2/m (#12)

基础信息

化学式
Pr2CrSe4
Alex-ID
agm005485897
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
193.24
ų
晶胞参数 a
7.3835
Å
晶胞参数 b
7.3835
Å
晶胞参数 c
7.5174
Å
α 角
61.47
°
β 角
61.47
°
γ 角
32.94
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2CrSe4
Pr
2.00 · 28.6%
Cr
1.00 · 14.3%
Se
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1463
eV/atom
形成能
-1.3352
eV/atom
校正后总能量
-42.5003
eV
原始总能量
-42.5003
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0082
eV
费米能级态密度
2.7856
总磁矩
4.0005
μB

其他信息

原型 ID

AB2C4_414_spg12

分解产物

Cr3Se4 Pr2Se3 Cr

计算时间

2023-03-17 23:01:46.739004

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: agm005485897).

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 agm005485897
data_agm005485897
_cell_length_a     7.38348
_cell_length_b     7.38348
_cell_length_c     7.51744
_cell_angle_alpha  61.46701
_cell_angle_beta   61.46701
_cell_angle_gamma  32.94224
_cell_volume       193.24263
_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
  Pr1 Pr 0.71463 0.71463 0.29196 1.00000
  Pr2 Pr 0.28537 0.28537 0.70804 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.62930 0.62930 0.99782 1.00000
  Se2 Se 0.37070 0.37070 0.00218 1.00000
  Se3 Se 0.89473 0.89473 0.39639 1.00000
  Se4 Se 0.10527 0.10527 0.60361 1.00000
获取直接链接