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Ce3Th2UP6

Alexandria ALEX

Alex-ID: agm004621279 · 空间群: C2/m (#12)

基础信息

化学式
Ce3Th2UP6
Alex-ID
agm004621279
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
289.81
ų
晶胞参数 a
4.0793
Å
晶胞参数 b
8.1928
Å
晶胞参数 c
9.1377
Å
α 角
102.87
°
β 角
102.90
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3Th2UP6
Ce
3.00 · 25.0%
Th
2.00 · 16.7%
U
1.00 · 8.3%
P
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0123
eV/atom
形成能
-1.4271
eV/atom
校正后总能量
-93.5186
eV
原始总能量
-93.5186
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
19.1512
总磁矩
3.8850
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Ce2ThP3 CeThP2 UP

计算时间

2022-06-28 19:07:54.114486

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: agm004621279).

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 agm004621279
data_agm004621279
_cell_length_a     4.07932
_cell_length_b     8.19285
_cell_length_c     9.13773
_cell_angle_alpha  102.87061
_cell_angle_beta   102.89784
_cell_angle_gamma  90.00000
_cell_volume       289.81251
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.83262 0.16545 0.66523 1.00000
  Ce3 Ce 0.16738 0.83455 0.33477 1.00000
  Th1 Th 0.83430 0.66734 0.66860 1.00000
  Th2 Th 0.16570 0.33266 0.33140 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  P1 P 0.33676 0.92094 0.67351 1.00000
  P2 P 0.66615 0.58615 0.33230 1.00000
  P3 P 0.66324 0.07906 0.32649 1.00000
  P4 P 0.99848 0.24032 0.99696 1.00000
  P5 P 0.00152 0.75968 0.00304 1.00000
  P6 P 0.33385 0.41385 0.66770 1.00000
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