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Mn5(VH)2

Alexandria ALEX

Alex-ID: agm007162767 · 空间群: C2/m (#12)

基础信息

化学式
Mn5(VH)2
Alex-ID
agm007162767
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
86.12
ų
晶胞参数 a
4.2163
Å
晶胞参数 b
4.2163
Å
晶胞参数 c
6.1947
Å
α 角
73.97
°
β 角
106.03
°
γ 角
124.60
°

组成

元素组成(原子分数)
组成信息
化学式
Mn5(VH)2
Mn
5.00 · 55.6%
V
2.00 · 22.2%
H
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1103
eV/atom
形成能
-0.0657
eV/atom
校正后总能量
-71.1560
eV
原始总能量
-71.1560
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0161
eV
费米能级态密度
5.9338
总磁矩
4.6954
μB

其他信息

原型 ID

A2B2C5_199_spg12

分解产物

Mn2H MnV Mn4H3

计算时间

2025-05-26 20:25:28

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: agm007162767).

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 agm007162767
data_agm007162767
_cell_length_a     4.21628
_cell_length_b     4.21628
_cell_length_c     6.19473
_cell_angle_alpha  73.97311
_cell_angle_beta   106.02689
_cell_angle_gamma  124.60280
_cell_volume       86.12438
_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 0.60063 0.39937 0.73095 1.00000
  Mn2 Mn 0.39937 0.60063 0.26905 1.00000
  Mn3 Mn 0.87686 0.12314 0.58013 1.00000
  Mn4 Mn 0.12314 0.87686 0.41987 1.00000
  Mn5 Mn 0.00000 0.00000 0.00000 1.00000
  V1 V 0.70309 0.29691 0.14244 1.00000
  V2 V 0.29691 0.70309 0.85756 1.00000
  H1 H 0.63391 0.36609 0.43669 1.00000
  H2 H 0.36609 0.63391 0.56331 1.00000
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