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Ac4UO10

Alexandria ALEX

Alex-ID: agm005995053 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式
Ac4UO10
Alex-ID
agm005995053
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
243.17
ų
晶胞参数 a
5.8108
Å
晶胞参数 b
7.0916
Å
晶胞参数 c
7.0916
Å
α 角
80.34
°
β 角
65.81
°
γ 角
65.81
°

组成

元素组成（原子分数）
组成信息
化学式
Ac4UO10
Ac
4.00 · 26.7%
U
1.00 · 6.7%
O
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.0868
eV/atom
形成能
-3.5426
eV/atom
校正后总能量
-130.4437
eV
原始总能量
-123.4208
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
12.2119
总磁矩
2.0711
μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

Ac2UO6 Ac6UO12 AcO3

计算时间

2023-08-08 09:46:54.041866

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: agm005995053).

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 agm005995053
data_agm005995053
_cell_length_a     5.81080
_cell_length_b     7.09155
_cell_length_c     7.09155
_cell_angle_alpha  80.33697
_cell_angle_beta   65.81406
_cell_angle_gamma  65.81407
_cell_volume       243.17490
_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 0.40005 0.80044 0.39945 1.00000
  Ac2 Ac 0.79951 0.60055 0.80044 1.00000
  Ac3 Ac 0.20049 0.39945 0.19956 1.00000
  Ac4 Ac 0.59995 0.19956 0.60055 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.68436 0.27082 0.91332 1.00000
  O3 O 0.04482 0.08668 0.27082 1.00000
  O4 O 0.40232 0.91332 0.72918 1.00000
  O5 O 0.86850 0.72918 0.08668 1.00000
  O6 O 0.31564 0.72918 0.08668 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.13150 0.27082 0.91332 1.00000
  O9 O 0.59768 0.08668 0.27082 1.00000
  O10 O 0.95518 0.91332 0.72918 1.00000
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