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Na4Ce3PmSe8

Alexandria ALEX

Alex-ID: agm087239166 · 空间群: R-3m (#166)

基础信息

化学式
Na4Ce3PmSe8
Alex-ID
agm087239166
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
444.69
ų
晶胞参数 a
8.5449
Å
晶胞参数 b
8.5449
Å
晶胞参数 c
8.5449
Å
α 角
60.35
°
β 角
60.35
°
γ 角
60.35
°

组成

元素组成(原子分数)
组成信息
化学式
Na4Ce3PmSe8
Na
4.00 · 25.0%
Ce
3.00 · 18.8%
Pm
1.00 · 6.3%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0028
eV/atom
形成能
-1.6321
eV/atom
校正后总能量
-81.8672
eV
原始总能量
-81.8672
eV

电子结构

间接带隙
0.0044
eV
直接带隙
0.0311
eV
费米能级态密度
19.6730
总磁矩
3.0119
μB

其他信息

原型 ID

AB3C4D8_146_spg166

分解产物

NaCeSe2 NaPmSe2

计算时间

2025-03-16 08:19:31

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: agm087239166).

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 agm087239166
data_agm087239166
_cell_length_a     8.54490
_cell_length_b     8.54490
_cell_length_c     8.54490
_cell_angle_alpha  60.35269
_cell_angle_beta   60.35269
_cell_angle_gamma  60.35269
_cell_volume       444.69021
_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
  Na1 Na 0.00000 0.50000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.74449 0.26448 0.74449 1.00000
  Se2 Se 0.25551 0.73552 0.25551 1.00000
  Se3 Se 0.26448 0.74449 0.74449 1.00000
  Se4 Se 0.73552 0.25551 0.25551 1.00000
  Se5 Se 0.74449 0.74449 0.26448 1.00000
  Se6 Se 0.25551 0.25551 0.73552 1.00000
  Se7 Se 0.25453 0.25453 0.25453 1.00000
  Se8 Se 0.74547 0.74547 0.74547 1.00000
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