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CeTh2Pd3

Alexandria ALEX

Alex-ID: agm019648809 · 空间群: P-1 (#2)

基础信息

化学式
CeTh2Pd3
Alex-ID
agm019648809
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
294.37
ų
晶胞参数 a
5.9646
Å
晶胞参数 b
5.9168
Å
晶胞参数 c
8.9477
Å
α 角
73.81
°
β 角
80.21
°
γ 角
77.86
°

组成

元素组成(原子分数)
组成信息
化学式
CeTh2Pd3
Ce
2.00 · 16.7%
Th
4.00 · 33.3%
Pd
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0289
eV/atom
形成能
-0.7219
eV/atom
校正后总能量
-81.3768
eV
原始总能量
-81.3768
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
18.0511
总磁矩
1.9572
μB

其他信息

原型 ID

AB2C3_936_spg15

分解产物

ThPd CePd

计算时间

2025-04-15 08:26:44

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: agm019648809).

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 agm019648809
data_agm019648809
_cell_length_a     5.96456
_cell_length_b     5.91678
_cell_length_c     8.94767
_cell_angle_alpha  73.80725
_cell_angle_beta   80.20547
_cell_angle_gamma  77.86149
_cell_volume       294.36782
_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 0.79045 0.27635 0.03577 1.00000
  Ce2 Ce 0.20955 0.72365 0.96423 1.00000
  Th1 Th 0.87455 0.72545 0.63108 1.00000
  Th2 Th 0.44736 0.27233 0.70873 1.00000
  Th3 Th 0.55264 0.72767 0.29127 1.00000
  Th4 Th 0.12545 0.27455 0.36892 1.00000
  Pd1 Pd 0.69500 0.82680 0.94233 1.00000
  Pd2 Pd 0.30500 0.17320 0.05767 1.00000
  Pd3 Pd 0.96787 0.18366 0.71294 1.00000
  Pd4 Pd 0.63788 0.18209 0.39062 1.00000
  Pd5 Pd 0.36212 0.81791 0.60938 1.00000
  Pd6 Pd 0.03213 0.81634 0.28706 1.00000
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