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CePr2Th3

Alexandria ALEX

Alex-ID: agm034646512 · 空间群: C2/m (#12)

基础信息

化学式
CePr2Th3
Alex-ID
agm034646512
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
390.72
ų
晶胞参数 a
8.0281
Å
晶胞参数 b
8.0281
Å
晶胞参数 c
10.1427
Å
α 角
89.86
°
β 角
90.14
°
γ 角
143.29
°

组成

元素组成(原子分数)
组成信息
化学式
CePr2Th3
Ce
2.00 · 16.7%
Pr
4.00 · 33.3%
Th
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0731
eV/atom
形成能
0.0539
eV/atom
校正后总能量
-74.8914
eV
原始总能量
-74.8913
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0144
eV
费米能级态密度
19.3461
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C3_6687_spg12

分解产物

Pr CeTh3

计算时间

2025-04-13 14:41:50

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: agm034646512).

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 agm034646512
data_agm034646512
_cell_length_a     8.02811
_cell_length_b     8.02811
_cell_length_c     10.14274
_cell_angle_alpha  89.86243
_cell_angle_beta   90.13757
_cell_angle_gamma  143.29491
_cell_volume       390.71563
_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 0.58405 0.41595 0.11492 1.00000
  Ce2 Ce 0.41595 0.58405 0.88508 1.00000
  Pr1 Pr 0.08928 0.91072 0.36393 1.00000
  Pr2 Pr 0.91072 0.08928 0.63607 1.00000
  Pr3 Pr 0.41197 0.58803 0.36534 1.00000
  Pr4 Pr 0.58803 0.41197 0.63466 1.00000
  Th1 Th 0.91646 0.08354 0.11744 1.00000
  Th2 Th 0.08354 0.91646 0.88256 1.00000
  Th3 Th 0.25017 0.74983 0.11899 1.00000
  Th4 Th 0.74983 0.25017 0.88101 1.00000
  Th5 Th 0.25015 0.74985 0.63175 1.00000
  Th6 Th 0.74985 0.25015 0.36825 1.00000
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