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MnV3Co7

Alexandria ALEX

Alex-ID: agm003583000 · 空间群: C2/m (#12)

基础信息

化学式
MnV3Co7
Alex-ID
agm003583000
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
135.16
ų
晶胞参数 a
4.4951
Å
晶胞参数 b
6.2381
Å
晶胞参数 c
6.2381
Å
α 角
84.54
°
β 角
117.81
°
γ 角
117.81
°

组成

元素组成(原子分数)
组成信息
化学式
MnV3Co7
Mn
1.00 · 9.1%
V
3.00 · 27.3%
Co
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.4639
eV/atom
形成能
0.2986
eV/atom
校正后总能量
-83.1077
eV
原始总能量
-83.1077
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
13.5390
总磁矩
5.7415
μB

其他信息

原型 ID

AB3C7_117_spg12

分解产物

VCo3 MnV Mn

计算时间

2022-04-07 14:45:50.073632

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: agm003583000).

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 agm003583000
data_agm003583000
_cell_length_a     4.49511
_cell_length_b     6.23812
_cell_length_c     6.23812
_cell_angle_alpha  84.53634
_cell_angle_beta   117.80953
_cell_angle_gamma  117.80953
_cell_volume       135.16398
_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 0.76995 0.23005 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  V3 V 0.00000 0.23005 0.76995 1.00000
  Co1 Co 0.29411 0.18718 0.18718 1.00000
  Co2 Co 0.32226 0.04435 0.59532 1.00000
  Co3 Co 0.67774 0.40468 0.95565 1.00000
  Co4 Co 0.32226 0.59532 0.04435 1.00000
  Co5 Co 0.00000 0.50000 0.50000 1.00000
  Co6 Co 0.67774 0.95565 0.40468 1.00000
  Co7 Co 0.70589 0.81282 0.81282 1.00000
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