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Ce2PmThSe5

Alexandria ALEX

Alex-ID: agm005173829 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Ce2PmThSe5
Alex-ID
agm005173829
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
316.68
ų
晶胞参数 a
5.3528
Å
晶胞参数 b
5.3528
Å
晶胞参数 c
11.0525
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2PmThSe5
Ce
2.00 · 22.2%
Pm
1.00 · 11.1%
Th
1.00 · 11.1%
Se
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.7184
eV/atom
形成能
-1.0959
eV/atom
校正后总能量
-51.3569
eV
原始总能量
-51.3569
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
21.9590
总磁矩
3.6221
μB

其他信息

原型 ID

ABC2D5_27_spg123

分解产物

CeThSe3 Pm5Se6 Th7Se12 CeSe

计算时间

2023-01-19 13:54:20.686117

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: agm005173829).

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 agm005173829
data_agm005173829
_cell_length_a     5.35276
_cell_length_b     5.35276
_cell_length_c     11.05254
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.67730
_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 0.50000 0.50000 0.28516 1.00000
  Ce2 Ce 0.50000 0.50000 0.71484 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.75545 1.00000
  Se4 Se 0.00000 0.00000 0.24455 1.00000
  Se5 Se 0.50000 0.50000 0.00000 1.00000
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