导航

HEAS Data Platform · 材料科学计算数据库

Mn3V2InN6

Alexandria ALEX

Alex-ID: agm041817175 · 空间群: C2/m (#12)

基础信息

化学式
Mn3V2InN6
Alex-ID
agm041817175
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
118.55
ų
晶胞参数 a
5.2233
Å
晶胞参数 b
5.2233
Å
晶胞参数 c
5.2110
Å
α 角
78.88
°
β 角
78.88
°
γ 角
116.37
°

组成

元素组成(原子分数)
组成信息
化学式
Mn3V2InN6
Mn
3.00 · 25.0%
V
2.00 · 16.7%
In
1.00 · 8.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.3379
eV/atom
形成能
-0.3607
eV/atom
校正后总能量
-100.5582
eV
原始总能量
-100.5582
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0197
eV
费米能级态密度
5.4005
总磁矩
9.6901
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

MnN VN InN

计算时间

2024-08-08 02:57:05.888731

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: agm041817175).

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 agm041817175
data_agm041817175
_cell_length_a     5.22332
_cell_length_b     5.22332
_cell_length_c     5.21104
_cell_angle_alpha  78.88022
_cell_angle_beta   78.88022
_cell_angle_gamma  116.36917
_cell_volume       118.55043
_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 0.83497 0.16503 0.00000 1.00000
  Mn2 Mn 0.16503 0.83497 0.00000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  V1 V 0.64151 0.35849 0.50000 1.00000
  V2 V 0.35849 0.64151 0.50000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  N1 N 0.53892 0.88649 0.74319 1.00000
  N2 N 0.74542 0.74542 0.22815 1.00000
  N3 N 0.46108 0.11351 0.25681 1.00000
  N4 N 0.88649 0.53892 0.74319 1.00000
  N5 N 0.25458 0.25458 0.77185 1.00000
  N6 N 0.11351 0.46108 0.25681 1.00000
获取直接链接