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AcU2VO8

Alexandria ALEX

Alex-ID: agm004906339 · 空间群: Cmmm (#65)

基础信息

化学式
AcU2VO8
Alex-ID
agm004906339
元素数
4
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
183.35
ų
晶胞参数 a
5.0849
Å
晶胞参数 b
5.0885
Å
晶胞参数 c
7.0975
Å
α 角
90.00
°
β 角
90.00
°
γ 角
86.75
°

组成

元素组成(原子分数)
组成信息
化学式
AcU2VO8
Ac
1.00 · 8.3%
U
2.00 · 16.7%
V
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0825
eV/atom
形成能
-3.4535
eV/atom
校正后总能量
-116.9111
eV
原始总能量
-109.6108
eV

电子结构

间接带隙
0.0396
eV
直接带隙
0.0396
eV
费米能级态密度
5.1797
总磁矩
4.0004
μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

U2O5 AcUO4 V2O3

计算时间

2023-01-07 06:25:24.992513

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: agm004906339).

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 agm004906339
data_agm004906339
_cell_length_a     5.08493
_cell_length_b     5.08851
_cell_length_c     7.09751
_cell_angle_alpha  89.99877
_cell_angle_beta   89.99816
_cell_angle_gamma  86.75394
_cell_volume       183.35134
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  U1 U 0.49999 0.50000 0.76188 1.00000
  U2 U 0.50001 0.50000 0.23812 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  O1 O 0.19759 0.80026 0.21108 1.00000
  O2 O 0.68695 0.68848 1.00000 1.00000
  O3 O 0.80241 0.19972 0.21109 1.00000
  O4 O 0.80241 0.19974 0.78892 1.00000
  O5 O 0.31305 0.31152 0.00000 1.00000
  O6 O 0.19759 0.80028 0.78891 1.00000
  O7 O 0.66792 0.67116 0.50000 1.00000
  O8 O 0.33208 0.32884 0.50000 1.00000
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