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BeV3Ni5

Alexandria ALEX

Alex-ID: agm072201431 · 空间群: Fmm2 (#42)

基础信息

化学式
BeV3Ni5
Alex-ID
agm072201431
元素数
3
位点数
9
空间群
Fmm2 (#42)
晶系
orthorhombic
体积
101.53
ų
晶胞参数 a
7.5825
Å
晶胞参数 b
5.6281
Å
晶胞参数 c
5.6619
Å
α 角
84.38
°
β 角
47.62
°
γ 角
48.00
°

组成

元素组成(原子分数)
组成信息
化学式
BeV3Ni5
Be
1.00 · 11.1%
V
3.00 · 33.3%
Ni
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1146
eV/atom
形成能
-0.1643
eV/atom
校正后总能量
-61.4800
eV
原始总能量
-61.4800
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.3526
总磁矩
-0.0001
μB

其他信息

原型 ID

AB3C5_1094_spg42

分解产物

V3Ni2 Be2VNi3 VNi2

计算时间

2024-09-23 15:22:50.755906

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: agm072201431).

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 agm072201431
data_agm072201431
_cell_length_a     7.58253
_cell_length_b     5.62809
_cell_length_c     5.66190
_cell_angle_alpha  84.38322
_cell_angle_beta   47.61913
_cell_angle_gamma  47.99765
_cell_volume       101.53481
_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
  Be1 Be 0.09065 0.90935 0.09065 1.00000
  V1 V 0.77243 0.22757 0.77243 1.00000
  V2 V 0.43880 0.89142 0.10858 1.00000
  V3 V 0.10858 0.56120 0.43880 1.00000
  Ni1 Ni 0.44762 0.55238 0.44762 1.00000
  Ni2 Ni 0.77802 0.89001 0.10999 1.00000
  Ni3 Ni 0.77051 0.55890 0.44110 1.00000
  Ni4 Ni 0.10999 0.22198 0.77802 1.00000
  Ni5 Ni 0.44110 0.22949 0.77051 1.00000
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