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Al3V8

Alexandria ALEX

Alex-ID: agm005536331 · 空间群: Immm (#71)

基础信息

化学式
Al3V8
Alex-ID
agm005536331
元素数
2
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
152.93
ų
晶胞参数 a
2.5532
Å
晶胞参数 b
4.3225
Å
晶胞参数 c
14.0827
Å
α 角
98.83
°
β 角
95.20
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Al3V8
Al
3.00 · 27.3%
V
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0802
eV/atom
形成能
-0.0830
eV/atom
校正后总能量
-85.0982
eV
原始总能量
-85.0982
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
8.4130
总磁矩
0.0000
μB

其他信息

原型 ID

A3B8_11_spg2

分解产物

AlV3 AlV

计算时间

2023-05-28 04:26:09.265063

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: agm005536331).

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 agm005536331
data_agm005536331
_cell_length_a     2.55317
_cell_length_b     4.32252
_cell_length_c     14.08267
_cell_angle_alpha  98.82814
_cell_angle_beta   95.20097
_cell_angle_gamma  90.00000
_cell_volume       152.92955
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.13562 0.63562 0.27123 1.00000
  Al3 Al 0.86438 0.36438 0.72877 1.00000
  V1 V 0.72577 0.72577 0.45154 1.00000
  V2 V 0.27423 0.27423 0.54846 1.00000
  V3 V 0.54516 0.54517 0.09034 1.00000
  V4 V 0.45484 0.45483 0.90966 1.00000
  V5 V 0.41037 0.91037 0.82074 1.00000
  V6 V 0.58963 0.08963 0.17926 1.00000
  V7 V 0.31891 0.81891 0.63782 1.00000
  V8 V 0.68109 0.18109 0.36218 1.00000
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