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Na3Mn2VSe6

Alexandria ALEX

Alex-ID: agm004637293 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Na3Mn2VSe6
Alex-ID
agm004637293
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
258.44
ų
晶胞参数 a
6.6086
Å
晶胞参数 b
6.6086
Å
晶胞参数 c
7.1820
Å
α 角
98.82
°
β 角
98.82
°
γ 角
120.03
°

组成

元素组成（原子分数）
组成信息
化学式
Na3Mn2VSe6
Na
3.00 · 25.0%
Mn
2.00 · 16.7%
V
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7705
eV/atom
校正后总能量
-61.6043
eV
原始总能量
-61.6043
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
5.2034
总磁矩
10.0006
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Na3Mn2VSe6

计算时间

2022-06-28 01:26:23.700121

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: agm004637293).

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 agm004637293
data_agm004637293
_cell_length_a     6.60856
_cell_length_b     6.60856
_cell_length_c     7.18201
_cell_angle_alpha  98.82456
_cell_angle_beta   98.82456
_cell_angle_gamma  120.03055
_cell_volume       258.44443
_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 0.16806 0.83194 0.50000 1.00000
  Na2 Na 0.83194 0.16806 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.33347 0.66653 0.00000 1.00000
  Mn2 Mn 0.66653 0.33347 0.00000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93214 0.60142 0.79769 1.00000
  Se2 Se 0.73685 0.73685 0.20299 1.00000
  Se3 Se 0.06786 0.39858 0.20231 1.00000
  Se4 Se 0.60142 0.93214 0.79769 1.00000
  Se5 Se 0.26315 0.26315 0.79701 1.00000
  Se6 Se 0.39858 0.06786 0.20231 1.00000
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