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AcHo2(ThU)2

Alexandria ALEX

Alex-ID: agm011576858 · 空间群: C2/m (#12)

基础信息

化学式
AcHo2(ThU)2
Alex-ID
agm011576858
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
225.38
ų
晶胞参数 a
9.4861
Å
晶胞参数 b
9.4861
Å
晶胞参数 c
8.9666
Å
α 角
49.07
°
β 角
49.07
°
γ 角
22.03
°

组成

元素组成(原子分数)
组成信息
化学式
AcHo2(ThU)2
Ac
1.00 · 14.3%
Ho
2.00 · 28.6%
Th
2.00 · 28.6%
U
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.3631
eV/atom
形成能
0.3531
eV/atom
校正后总能量
-48.2152
eV
原始总能量
-48.2152
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
14.2524
总磁矩
1.1831
μB

其他信息

原型 ID

AB2C2D2_70_spg2

分解产物

Ac HoTh U

计算时间

2024-06-04 08:06:55.088450

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: agm011576858).

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 agm011576858
data_agm011576858
_cell_length_a     9.48606
_cell_length_b     9.48606
_cell_length_c     8.96660
_cell_angle_alpha  49.06583
_cell_angle_beta   49.06583
_cell_angle_gamma  22.03266
_cell_volume       225.38251
_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
  Ho1 Ho 0.63839 0.63839 0.60950 1.00000
  Ho2 Ho 0.36161 0.36161 0.39050 1.00000
  Th1 Th 0.09316 0.09316 0.00332 1.00000
  Th2 Th 0.90684 0.90684 0.99668 1.00000
  U1 U 0.72052 0.72052 0.12269 1.00000
  U2 U 0.27948 0.27948 0.87731 1.00000
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