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Ce2Pr2Se7

Alexandria ALEX

Alex-ID: agm003320439 · 空间群: Cmmm (#65)

基础信息

化学式
Ce2Pr2Se7
Alex-ID
agm003320439
元素数
3
位点数
11
空间群
Cmmm (#65)
晶系
orthorhombic
体积
343.44
ų
晶胞参数 a
7.0056
Å
晶胞参数 b
7.0279
Å
晶胞参数 c
7.0056
Å
α 角
89.99
°
β 角
95.32
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Pr2Se7
Ce
2.00 · 18.2%
Pr
2.00 · 18.2%
Se
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1951
eV/atom
形成能
-1.5701
eV/atom
校正后总能量
-63.1407
eV
原始总能量
-63.1407
eV

电子结构

间接带隙
0.2719
eV
直接带隙
0.3212
eV
费米能级态密度
-0.5233
总磁矩
0.2933
μB

其他信息

原型 ID

A2B2C7_126_spg65

分解产物

CePr2Se5 CeSe2

计算时间

2022-01-26 14:55:37.483615

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: agm003320439).

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 agm003320439
data_agm003320439
_cell_length_a     7.00565
_cell_length_b     7.02788
_cell_length_c     7.00565
_cell_angle_alpha  89.98844
_cell_angle_beta   95.32184
_cell_angle_gamma  90.01156
_cell_volume       343.43524
_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
  Ce1 Ce 0.73182 0.99997 0.26818 1.00000
  Ce2 Ce 0.26818 0.00003 0.73182 1.00000
  Pr1 Pr 0.73138 0.50000 0.73138 1.00000
  Pr2 Pr 0.26862 0.50000 0.26862 1.00000
  Se1 Se 0.99978 0.25699 0.50035 1.00000
  Se2 Se 0.50035 0.74301 0.99978 1.00000
  Se3 Se 0.00022 0.74301 0.49965 1.00000
  Se4 Se 0.49965 0.25699 0.00022 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
  Se6 Se 0.50023 0.76112 0.49977 1.00000
  Se7 Se 0.49977 0.23888 0.50023 1.00000
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