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AcU(GeO4)2

Alexandria ALEX

Alex-ID: agm004886435 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式
AcU(GeO4)2
Alex-ID
agm004886435
元素数
4
位点数
12
空间群
I-4m2 (#119)
晶系
tetragonal
体积
176.34
ų
晶胞参数 a
6.1355
Å
晶胞参数 b
6.1355
Å
晶胞参数 c
6.1355
Å
α 角
106.57
°
β 角
106.57
°
γ 角
115.43
°

组成

元素组成（原子分数）
组成信息
化学式
AcU(GeO4)2
Ac
1.00 · 8.3%
U
1.00 · 8.3%
Ge
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0668
eV/atom
形成能
-2.9166
eV/atom
校正后总能量
-99.2957
eV
原始总能量
-93.6774
eV

电子结构

间接带隙
0.1661
eV
直接带隙
0.1840
eV
费米能级态密度
3.9387
总磁矩
1.0006
μB

其他信息

原型 ID

ABC2D8_565_spg119

分解产物

U3O8 Ac2Ge2O7 Ge GeO2

计算时间

2023-01-03 02:29:41.184163

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: agm004886435).

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 agm004886435
data_agm004886435
_cell_length_a     6.13554
_cell_length_b     6.13554
_cell_length_c     6.13554
_cell_angle_alpha  106.57467
_cell_angle_beta   106.57467
_cell_angle_gamma  115.43397
_cell_volume       176.34239
_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 0.25000 0.75000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.75000 0.25000 0.50000 1.00000
  Ge2 Ge 0.50000 0.50000 0.00000 1.00000
  O1 O 0.38903 0.08444 0.30459 1.00000
  O2 O 0.30853 0.47859 0.17006 1.00000
  O3 O 0.30853 0.13847 0.82994 1.00000
  O4 O 0.77985 0.08444 0.69541 1.00000
  O5 O 0.86153 0.69147 0.17006 1.00000
  O6 O 0.91556 0.22015 0.30459 1.00000
  O7 O 0.91556 0.61097 0.69541 1.00000
  O8 O 0.52141 0.69147 0.82994 1.00000
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