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Na3(PrSe2)2

Alexandria ALEX

Alex-ID: agm005693150 · 空间群: P-3m1 (#164)

基础信息

化学式
Na3(PrSe2)2
Alex-ID
agm005693150
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
276.43
ų
晶胞参数 a
4.2873
Å
晶胞参数 b
4.2873
Å
晶胞参数 c
17.3659
Å
α 角
90.04
°
β 角
89.96
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Na3(PrSe2)2
Na
3.00 · 33.3%
Pr
2.00 · 22.2%
Se
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0578
eV/atom
形成能
-1.4599
eV/atom
校正后总能量
-40.6267
eV
原始总能量
-40.6267
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
2.3391
总磁矩
0.0003
μB

其他信息

原型 ID

A2B3C4_352_spg164

分解产物

NaPr3Se4 NaPrSe2 Na2Se

计算时间

2023-06-27 11:11:52.426602

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: agm005693150).

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 agm005693150
data_agm005693150
_cell_length_a     4.28727
_cell_length_b     4.28727
_cell_length_c     17.36591
_cell_angle_alpha  90.03573
_cell_angle_beta   89.96425
_cell_angle_gamma  120.00123
_cell_volume       276.42973
_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 0.66597 0.33403 0.40012 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.33403 0.66597 0.59988 1.00000
  Pr1 Pr 0.66715 0.33285 0.79798 1.00000
  Pr2 Pr 0.33285 0.66715 0.20202 1.00000
  Se1 Se 0.33365 0.66635 0.89413 1.00000
  Se2 Se 0.99937 0.00063 0.30172 1.00000
  Se3 Se 0.00063 0.99937 0.69828 1.00000
  Se4 Se 0.66635 0.33365 0.10587 1.00000
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