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MnNb3Ru2

Alexandria ALEX

Alex-ID: agm021007671 · 空间群: Imma (#74)

基础信息

化学式
MnNb3Ru2
Alex-ID
agm021007671
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
187.42
ų
晶胞参数 a
7.7544
Å
晶胞参数 b
7.7544
Å
晶胞参数 c
7.7544
Å
α 角
146.82
°
β 角
132.19
°
γ 角
59.43
°

组成

元素组成(原子分数)
组成信息
化学式
MnNb3Ru2
Mn
2.00 · 16.7%
Nb
6.00 · 50.0%
Ru
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0552
eV/atom
形成能
-0.1679
eV/atom
校正后总能量
-117.8761
eV
原始总能量
-117.8761
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
11.3320
总磁矩
1.4522
μB

其他信息

原型 ID

AB2C3_2251_spg2

分解产物

Nb5Ru3 MnNb2Ru3 Mn2Nb

计算时间

2025-04-14 04:04:45

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: agm021007671).

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 agm021007671
data_agm021007671
_cell_length_a     7.75443
_cell_length_b     7.75443
_cell_length_c     7.75443
_cell_angle_alpha  146.82040
_cell_angle_beta   132.18883
_cell_angle_gamma  59.43368
_cell_volume       187.41667
_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 0.90440 0.15440 0.75000 1.00000
  Mn2 Mn 0.09560 0.84560 0.25000 1.00000
  Nb1 Nb 0.84450 0.32845 0.51605 1.00000
  Nb2 Nb 0.68760 0.67155 0.01605 1.00000
  Nb3 Nb 0.50000 0.00000 0.50000 1.00000
  Nb4 Nb 0.15550 0.67155 0.48395 1.00000
  Nb5 Nb 0.00000 0.00000 0.00000 1.00000
  Nb6 Nb 0.31240 0.32845 0.98395 1.00000
  Ru1 Ru 0.58363 0.83363 0.75000 1.00000
  Ru2 Ru 0.25532 0.50532 0.75000 1.00000
  Ru3 Ru 0.41637 0.16637 0.25000 1.00000
  Ru4 Ru 0.74468 0.49468 0.25000 1.00000
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