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Na2MnSe4

Alexandria ALEX

Alex-ID: agm096437231 · 空间群: P1 (#1)

基础信息

化学式
Na2MnSe4
Alex-ID
agm096437231
元素数
3
位点数
7
空间群
P1 (#1)
晶系
triclinic
体积
202.37
ų
晶胞参数 a
4.9824
Å
晶胞参数 b
5.5676
Å
晶胞参数 c
7.9640
Å
α 角
69.39
°
β 角
78.22
°
γ 角
84.68
°

组成

元素组成(原子分数)
组成信息
化学式
Na2MnSe4
Na
2.00 · 28.6%
Mn
1.00 · 14.3%
Se
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1170
eV/atom
形成能
-0.5561
eV/atom
校正后总能量
-29.6628
eV
原始总能量
-29.6628
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
1.8639
总磁矩
3.8717
μB

其他信息

原型 ID

AB2C4_134_spg38

分解产物

MnSe2 NaSe

计算时间

2025-04-10 22:37:51

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: agm096437231).

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 agm096437231
data_agm096437231
_cell_length_a     4.98239
_cell_length_b     5.56758
_cell_length_c     7.96399
_cell_angle_alpha  69.39078
_cell_angle_beta   78.21865
_cell_angle_gamma  84.67669
_cell_volume       202.37290
_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 0.20097 0.65727 0.90972 1.00000
  Na2 Na 0.72058 0.40174 0.43075 1.00000
  Mn1 Mn 0.53491 0.08161 0.03837 1.00000
  Se1 Se 0.25734 0.74248 0.26398 1.00000
  Se2 Se 0.72076 0.94440 0.78279 1.00000
  Se3 Se 0.29802 0.23489 0.27701 1.00000
  Se4 Se 0.76742 0.43761 0.79737 1.00000
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