V3Mo2Ru

Alexandria ALEX

Alex-ID: agm005708634 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

V3Mo2Ru

Alex-ID

agm005708634

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

170.69

Å³

晶胞参数 a

4.3207

晶胞参数 b

6.8249

晶胞参数 c

6.1006

α 角

90.00

β 角

90.00

γ 角

71.59

组成

元素组成（原子分数）

组成信息

化学式

V3Mo2Ru

6.00 · 50.0%

4.00 · 33.3%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0131

eV/atom

形成能

-0.2297

eV/atom

校正后总能量

-119.3446

原始总能量

-119.3446

电子结构

间接带隙

0.0000

直接带隙

0.0026

费米能级态密度

7.6176

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2157_spg65

分解产物

V3Mo2Ru

计算时间

2023-08-29 23:03:30.621722

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: agm005708634).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005708634
data_agm005708634
_cell_length_a     4.32071
_cell_length_b     6.82491
_cell_length_c     6.10059
_cell_angle_alpha  89.99907
_cell_angle_beta   89.99785
_cell_angle_gamma  71.59060
_cell_volume       170.69025
_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 0.83311 0.33396 0.74961 1.00000
  V2 V 0.49994 0.00000 0.24947 1.00000
  V3 V 0.16689 0.66604 0.25039 1.00000
  V4 V 0.83298 0.33396 0.25039 1.00000
  V5 V 0.16702 0.66604 0.74961 1.00000
  V6 V 0.50006 1.00000 0.75053 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.00000 0.50000 1.00000
  Mo3 Mo 0.33260 0.33479 0.50000 1.00000
  Mo4 Mo 0.66740 0.66521 0.50000 1.00000
  Ru1 Ru 0.33227 0.33546 1.00000 1.00000
  Ru2 Ru 0.66773 0.66454 0.00000 1.00000

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