V7ReB5

Alexandria ALEX

Alex-ID: agm003679548 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式

V7ReB5

Alex-ID

agm003679548

元素数

位点数

空间群

Imm2 (#44)

晶系

orthorhombic

体积

138.01

Å³

晶胞参数 a

4.8014

晶胞参数 b

5.8773

晶胞参数 c

5.8773

α 角

82.78

β 角

65.89

γ 角

65.89

组成

元素组成（原子分数）

组成信息

化学式

V7ReB5

7.00 · 53.8%

1.00 · 7.7%

5.00 · 38.5%

能量与稳定性

凸包上方能量

0.5693

eV/atom

形成能

-0.1601

eV/atom

校正后总能量

-111.7474

原始总能量

-111.7474

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.0282

总磁矩

0.0000

μB

其他信息

原型 ID

AB5C7_33_spg44

分解产物

V3Re2 V3B2 VB

计算时间

2022-04-10 06:09:03.475409

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: agm003679548).

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 agm003679548
data_agm003679548
_cell_length_a     4.80138
_cell_length_b     5.87733
_cell_length_c     5.87733
_cell_angle_alpha  82.77607
_cell_angle_beta   65.89153
_cell_angle_gamma  65.89153
_cell_volume       138.01413
_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 0.72569 0.27431 0.27431 1.00000
  V2 V 0.39373 0.60627 0.60627 1.00000
  V3 V 0.95544 0.36453 0.72460 1.00000
  V4 V 0.95544 0.72460 0.36453 1.00000
  V5 V 0.23047 0.26953 0.26953 1.00000
  V6 V 0.50685 0.81140 0.17490 1.00000
  V7 V 0.50685 0.17490 0.81140 1.00000
  Re1 Re 0.06741 0.93259 0.93259 1.00000
  B1 B 0.41357 0.99882 0.53759 1.00000
  B2 B 0.05001 0.99882 0.53759 1.00000
  B3 B 0.41357 0.53759 0.99882 1.00000
  B4 B 0.05001 0.53759 0.99882 1.00000
  B5 B 0.73095 0.76905 0.76905 1.00000

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