导航

HEAS Data Platform · 材料科学计算数据库

Mn3Nb2RhN6

Alexandria ALEX

Alex-ID: agm035673292 · 空间群: C2/m (#12)

基础信息

化学式
Mn3Nb2RhN6
Alex-ID
agm035673292
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
127.05
ų
晶胞参数 a
6.2711
Å
晶胞参数 b
6.2711
Å
晶胞参数 c
7.2605
Å
α 角
67.46
°
β 角
67.46
°
γ 角
28.98
°

组成

元素组成(原子分数)
组成信息
化学式
Mn3Nb2RhN6
Mn
3.00 · 25.0%
Nb
2.00 · 16.7%
Rh
1.00 · 8.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1573
eV/atom
形成能
-0.5360
eV/atom
校正后总能量
-109.1461
eV
原始总能量
-109.1461
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0060
eV
费米能级态密度
4.8779
总磁矩
3.5073
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Nb5N6 MnN Rh RhN2

计算时间

2024-10-15 02:37:26.707628

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: agm035673292).

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 agm035673292
data_agm035673292
_cell_length_a     6.27115
_cell_length_b     6.27115
_cell_length_c     7.26046
_cell_angle_alpha  67.46089
_cell_angle_beta   67.46089
_cell_angle_gamma  28.98286
_cell_volume       127.04996
_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 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.83689 0.83689 0.94445 1.00000
  Mn3 Mn 0.16311 0.16311 0.05555 1.00000
  Nb1 Nb 0.84632 0.84632 0.31323 1.00000
  Nb2 Nb 0.15368 0.15368 0.68677 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  N1 N 0.31100 0.31100 0.10637 1.00000
  N2 N 0.66235 0.66235 0.48996 1.00000
  N3 N 0.68900 0.68900 0.89363 1.00000
  N4 N 0.96731 0.96731 0.70443 1.00000
  N5 N 0.03269 0.03269 0.29557 1.00000
  N6 N 0.33765 0.33765 0.51004 1.00000
获取直接链接