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Mn5V6Re

Alexandria ALEX

Alex-ID: agm006115064 · 空间群: Immm (#71)

基础信息

化学式
Mn5V6Re
Alex-ID
agm006115064
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
147.47
ų
晶胞参数 a
4.1223
Å
晶胞参数 b
5.8210
Å
晶胞参数 c
7.1055
Å
α 角
114.18
°
β 角
106.86
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mn5V6Re
Re
1.00 · 8.3%
Mn
5.00 · 41.7%
V
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0007
eV/atom
形成能
-0.2692
eV/atom
校正后总能量
-116.2381
eV
原始总能量
-116.2381
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0316
eV
费米能级态密度
5.5034
总磁矩
0.0001
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

MnV VRe

计算时间

2023-09-11 08:21:53.369603

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: agm006115064).

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 agm006115064
data_agm006115064
_cell_length_a     4.12235
_cell_length_b     5.82099
_cell_length_c     7.10552
_cell_angle_alpha  114.18053
_cell_angle_beta   106.86300
_cell_angle_gamma  89.99949
_cell_volume       147.47145
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.66865 0.16865 0.33730 1.00000
  Mn2 Mn 0.33323 0.33323 0.66646 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.66677 0.66677 0.33354 1.00000
  Mn5 Mn 0.33135 0.83135 0.66270 1.00000
  V1 V 0.83055 0.57703 0.66111 1.00000
  V2 V 0.83056 0.08407 0.66111 1.00000
  V3 V 0.50001 0.74323 0.00000 1.00000
  V4 V 0.49999 0.25677 1.00000 1.00000
  V5 V 0.16944 0.91593 0.33889 1.00000
  V6 V 0.16945 0.42297 0.33889 1.00000
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