导航

HEAS Data Platform · 材料科学计算数据库

MnNb2CrN4

Alexandria ALEX

Alex-ID: agm017497268 · 空间群: Imma (#74)

基础信息

化学式
MnNb2CrN4
Alex-ID
agm017497268
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
161.58
ų
晶胞参数 a
6.1147
Å
晶胞参数 b
6.1147
Å
晶胞参数 c
6.1147
Å
α 角
120.38
°
β 角
119.68
°
γ 角
89.95
°

组成

元素组成(原子分数)
组成信息
化学式
MnNb2CrN4
Mn
2.00 · 12.5%
Nb
4.00 · 25.0%
Cr
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1920
eV/atom
形成能
-0.7501
eV/atom
校正后总能量
-153.4856
eV
原始总能量
-153.4856
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
9.6283
总磁矩
11.3738
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

Nb5N6 Mn2N MnN CrN

计算时间

2024-08-08 01:25:15.994419

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: agm017497268).

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 agm017497268
data_agm017497268
_cell_length_a     6.11468
_cell_length_b     6.11468
_cell_length_c     6.11468
_cell_angle_alpha  120.38016
_cell_angle_beta   119.68071
_cell_angle_gamma  89.94836
_cell_volume       161.57925
_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 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  Nb4 Nb 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  N1 N 0.23556 0.24396 0.99160 1.00000
  N2 N 0.75236 0.24396 0.50840 1.00000
  N3 N 0.24764 0.75604 0.49160 1.00000
  N4 N 0.76444 0.75604 0.00840 1.00000
  N5 N 0.75477 0.76941 0.51464 1.00000
  N6 N 0.75477 0.24013 0.98536 1.00000
  N7 N 0.24523 0.75987 0.01464 1.00000
  N8 N 0.24523 0.23059 0.48536 1.00000
获取直接链接