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Mn3W2

Alexandria ALEX

Alex-ID: agm005506101 · 空间群: Fdd2 (#43)

基础信息

化学式
Mn3W2
Alex-ID
agm005506101
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
132.08
ų
晶胞参数 a
7.3253
Å
晶胞参数 b
6.5385
Å
晶胞参数 c
4.9591
Å
α 角
77.82
°
β 角
60.75
°
γ 角
41.43
°

组成

元素组成(原子分数)
组成信息
化学式
Mn3W2
Mn
6.00 · 60.0%
W
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.3212
eV/atom
形成能
0.2472
eV/atom
校正后总能量
-104.3584
eV
原始总能量
-104.3584
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0263
eV
费米能级态密度
13.3521
总磁矩
0.0031
μB

其他信息

原型 ID

A2B3_584_spg43

分解产物

Mn2W W

计算时间

2023-03-20 11:22:05.866455

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: agm005506101).

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 agm005506101
data_agm005506101
_cell_length_a     7.32526
_cell_length_b     6.53848
_cell_length_c     4.95906
_cell_angle_alpha  77.81789
_cell_angle_beta   60.74968
_cell_angle_gamma  41.43243
_cell_volume       132.07902
_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 0.81120 0.41607 0.29598 1.00000
  Mn2 Mn 0.47675 0.29598 0.41607 1.00000
  Mn3 Mn 0.83393 0.43880 0.77325 1.00000
  Mn4 Mn 0.95402 0.77325 0.43880 1.00000
  Mn5 Mn 0.96810 0.03190 0.03190 1.00000
  Mn6 Mn 0.21810 0.28190 0.28190 1.00000
  W1 W 0.25207 0.84543 0.41063 1.00000
  W2 W 0.49187 0.41063 0.84543 1.00000
  W3 W 0.40457 0.99793 0.75813 1.00000
  W4 W 0.83937 0.75813 0.99793 1.00000
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