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Mn(VRh2)2

Alexandria ALEX

Alex-ID: agm005993632 · 空间群: Cmmm (#65)

基础信息

化学式
Mn(VRh2)2
Alex-ID
agm005993632
元素数
3
位点数
7
空间群
Cmmm (#65)
晶系
orthorhombic
体积
102.02
ų
晶胞参数 a
3.8849
Å
晶胞参数 b
5.1832
Å
晶胞参数 c
5.1832
Å
α 角
102.19
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mn(VRh2)2
Mn
1.00 · 14.3%
V
2.00 · 28.6%
Rh
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.2357
eV/atom
形成能
-0.1144
eV/atom
校正后总能量
-57.6133
eV
原始总能量
-57.6133
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0202
eV
费米能级态密度
7.1592
总磁矩
2.7069
μB

其他信息

原型 ID

AB2C4_2467_spg65

分解产物

MnV2Rh3 VRh3 MnRh

计算时间

2023-10-16 10:26:28

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: agm005993632).

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 agm005993632
data_agm005993632
_cell_length_a     3.88489
_cell_length_b     5.18322
_cell_length_c     5.18322
_cell_angle_alpha  102.19241
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       102.01642
_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
  V1 V 0.00000 0.73673 0.26327 1.00000
  V2 V 0.00000 0.26327 0.73673 1.00000
  Rh1 Rh 0.00000 0.78280 0.78280 1.00000
  Rh2 Rh 0.00000 0.21720 0.21720 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
  Rh4 Rh 0.50000 0.50000 0.00000 1.00000
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