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MnVN2

Alexandria ALEX

Alex-ID: agm005234604 · 空间群: Pna2_1 (#33)

基础信息

化学式
MnVN2
Alex-ID
agm005234604
元素数
3
位点数
16
空间群
Pna2_1 (#33)
晶系
orthorhombic
体积
171.04
ų
晶胞参数 a
5.2558
Å
晶胞参数 b
5.3440
Å
晶胞参数 c
6.0897
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
MnVN2
Mn
4.00 · 25.0%
V
4.00 · 25.0%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2076
eV/atom
形成能
-0.7033
eV/atom
校正后总能量
-148.0250
eV
原始总能量
-148.0250
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0084
eV
费米能级态密度
11.8050
总磁矩
9.7356
μB

其他信息

原型 ID

ABC2_123_spg33

分解产物

VN MnN

计算时间

2023-05-07 07:56:44.581497

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: agm005234604).

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 agm005234604
data_agm005234604
_cell_length_a     5.25577
_cell_length_b     5.34402
_cell_length_c     6.08968
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.04067
_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
  Mn1 Mn 0.58931 0.99799 0.87487 1.00000
  Mn2 Mn 0.41069 0.49799 0.12513 1.00000
  Mn3 Mn 0.91069 0.49799 0.37487 1.00000
  Mn4 Mn 0.08931 0.99799 0.62513 1.00000
  V1 V 0.58933 0.00799 0.37514 1.00000
  V2 V 0.41067 0.50799 0.62486 1.00000
  V3 V 0.91067 0.50799 0.87514 1.00000
  V4 V 0.08933 0.00799 0.12486 1.00000
  N1 N 0.57785 0.35750 0.86967 1.00000
  N2 N 0.42215 0.85750 0.13033 1.00000
  N3 N 0.92215 0.85750 0.36967 1.00000
  N4 N 0.07785 0.35750 0.63033 1.00000
  N5 N 0.57515 0.35853 0.37938 1.00000
  N6 N 0.42485 0.85853 0.62062 1.00000
  N7 N 0.92485 0.85853 0.87938 1.00000
  N8 N 0.07515 0.35853 0.12062 1.00000
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