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AcPu2VO8

Alexandria ALEX

Alex-ID: agm004906342 · 空间群: Cmmm (#65)

基础信息

化学式
AcPu2VO8
Alex-ID
agm004906342
元素数
4
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
177.80
ų
晶胞参数 a
5.0319
Å
晶胞参数 b
5.0315
Å
晶胞参数 c
7.0289
Å
α 角
90.00
°
β 角
90.00
°
γ 角
87.56
°

组成

元素组成(原子分数)
组成信息
化学式
AcPu2VO8
Ac
1.00 · 8.3%
Pu
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
0.2382
eV/atom
形成能
-3.1799
eV/atom
校正后总能量
-119.7154
eV
原始总能量
-112.4150
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
9.4966
总磁矩
8.0000
μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

AcVO4 PuO2

计算时间

2023-01-07 06:29:24.049532

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: agm004906342).

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 agm004906342
data_agm004906342
_cell_length_a     5.03192
_cell_length_b     5.03150
_cell_length_c     7.02891
_cell_angle_alpha  89.99582
_cell_angle_beta   89.99639
_cell_angle_gamma  87.55678
_cell_volume       177.79698
_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
  Pu1 Pu 0.49999 0.49999 0.76405 1.00000
  Pu2 Pu 0.50001 0.50001 0.23595 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20125 0.79605 0.21106 1.00000
  O2 O 0.70167 0.70360 0.99998 1.00000
  O3 O 0.79867 0.20388 0.21107 1.00000
  O4 O 0.79875 0.20395 0.78894 1.00000
  O5 O 0.29833 0.29640 0.00002 1.00000
  O6 O 0.20133 0.79612 0.78893 1.00000
  O7 O 0.66685 0.67090 0.50001 1.00000
  O8 O 0.33315 0.32910 0.49999 1.00000
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