V2ReMo4

Alexandria ALEX

Alex-ID: agm003444501 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

V2ReMo4

Alex-ID

agm003444501

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

225.95

Å³

晶胞参数 a

5.3166

晶胞参数 b

5.3166

晶胞参数 c

8.5263

α 角

90.00

β 角

90.00

γ 角

110.36

组成

元素组成（原子分数）

组成信息

化学式

V2ReMo4

4.00 · 28.6%

2.00 · 14.3%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.4505

eV/atom

形成能

0.2692

eV/atom

校正后总能量

-144.2511

原始总能量

-144.2512

电子结构

间接带隙

0.0000

直接带隙

0.0127

费米能级态密度

11.7715

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_1659_spg65

分解产物

V6Re5Mo V3Re2Mo VMo6

计算时间

2022-02-20 04:08:51.150901

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: agm003444501).

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 agm003444501
data_agm003444501
_cell_length_a     5.31662
_cell_length_b     5.31662
_cell_length_c     8.52634
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.36151
_cell_volume       225.95050
_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 0.25369 0.74632 0.00000 1.00000
  V2 V 0.74631 0.25368 0.00000 1.00000
  V3 V 0.25368 0.74631 0.50000 1.00000
  V4 V 0.74632 0.25369 0.50000 1.00000
  Re1 Re 0.50000 0.50000 0.25000 1.00000
  Re2 Re 0.50000 0.50000 0.75000 1.00000
  Mo1 Mo 0.76697 0.76697 0.00000 1.00000
  Mo2 Mo 0.23303 0.23303 0.00000 1.00000
  Mo3 Mo 0.23303 0.23303 0.50000 1.00000
  Mo4 Mo 0.76697 0.76697 0.50000 1.00000
  Mo5 Mo 0.50000 0.00000 0.25001 1.00000
  Mo6 Mo 0.00000 0.50000 0.24999 1.00000
  Mo7 Mo 0.50000 0.00000 0.74999 1.00000
  Mo8 Mo 0.00000 0.50000 0.75001 1.00000

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