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Mn(V3W)2

Alexandria ALEX

Alex-ID: agm005690971 · 空间群: C2/m (#12)

基础信息

化学式
Mn(V3W)2
Alex-ID
agm005690971
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
125.02
ų
晶胞参数 a
2.9230
Å
晶胞参数 b
6.6030
Å
晶胞参数 c
7.3471
Å
α 角
63.30
°
β 角
85.84
°
γ 角
80.71
°

组成

元素组成(原子分数)
组成信息
化学式
Mn(V3W)2
Mn
1.00 · 11.1%
V
6.00 · 66.7%
W
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1737
eV/atom
形成能
0.0557
eV/atom
校正后总能量
-89.2864
eV
原始总能量
-89.2864
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.5493
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_733_spg12

分解产物

Mn2V5 MnV4 V3W2

计算时间

2023-07-09 20:12:25.240147

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: agm005690971).

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 agm005690971
data_agm005690971
_cell_length_a     2.92305
_cell_length_b     6.60296
_cell_length_c     7.34710
_cell_angle_alpha  63.29750
_cell_angle_beta   85.83849
_cell_angle_gamma  80.70641
_cell_volume       125.01873
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.16378 0.82322 0.67809 1.00000
  V2 V 0.83622 0.17678 0.32191 1.00000
  V3 V 0.32799 0.32837 1.00000 1.00000
  V4 V 0.16378 0.50131 0.32191 1.00000
  V5 V 0.83622 0.49869 0.67809 1.00000
  V6 V 0.67201 0.67163 0.00000 1.00000
  W1 W 0.50000 0.83776 0.32447 1.00000
  W2 W 0.50000 0.16224 0.67553 1.00000
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