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VZnMo

Alexandria ALEX

Alex-ID: agm005693583 · 空间群: R3m (#160)

基础信息

化学式
VZnMo
Alex-ID
agm005693583
元素数
3
位点数
6
空间群
R3m (#160)
晶系
trigonal
体积
97.24
ų
晶胞参数 a
4.2014
Å
晶胞参数 b
4.2032
Å
晶胞参数 c
6.8061
Å
α 角
71.99
°
β 角
90.01
°
γ 角
60.01
°

组成

元素组成(原子分数)
组成信息
化学式
VZnMo
V
2.00 · 33.3%
Zn
2.00 · 33.3%
Mo
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.4262
eV/atom
形成能
0.3315
eV/atom
校正后总能量
-40.4671
eV
原始总能量
-40.4671
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
6.2186
总磁矩
1.8401
μB

其他信息

原型 ID

ABC_7870_spg166

分解产物

V3Zn12Mo V2Mo3 VMo

计算时间

2023-06-18 14:04:44.742679

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: agm005693583).

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 agm005693583
data_agm005693583
_cell_length_a     4.20138
_cell_length_b     4.20316
_cell_length_c     6.80608
_cell_angle_alpha  71.98654
_cell_angle_beta   90.01056
_cell_angle_gamma  60.01382
_cell_volume       97.23593
_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
  V1 V 0.63337 0.83261 0.59087 1.00000
  V2 V 0.48551 0.12808 0.14848 1.00000
  Zn1 Zn 0.77062 0.55764 0.00444 1.00000
  Zn2 Zn 0.05307 0.99276 0.85175 1.00000
  Mo1 Mo 0.91389 0.27171 0.43242 1.00000
  Mo2 Mo 0.20081 0.69788 0.29314 1.00000
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