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CePuTe3Pd

Alexandria ALEX

Alex-ID: agm053534656 · 空间群: Cmcm (#63)

基础信息

化学式
CePuTe3Pd
Alex-ID
agm053534656
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
339.40
ų
晶胞参数 a
7.4082
Å
晶胞参数 b
7.4082
Å
晶胞参数 c
11.1598
Å
α 角
90.00
°
β 角
90.00
°
γ 角
146.35
°

组成

元素组成(原子分数)
组成信息
化学式
CePuTe3Pd
Ce
2.00 · 16.7%
Pu
2.00 · 16.7%
Te
6.00 · 50.0%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0050
eV/atom
形成能
-1.0617
eV/atom
校正后总能量
-82.5073
eV
原始总能量
-82.5073
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0088
eV
费米能级态密度
38.2325
总磁矩
12.0003
μB

其他信息

原型 ID

ABCD3_0_spg63

分解产物

Ce2Te3Pd Ce3Te4Pd3 Pu3Te4 Te2Pd3

计算时间

2025-03-02 01:15:45

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: agm053534656).

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 agm053534656
data_agm053534656
_cell_length_a     7.40823
_cell_length_b     7.40823
_cell_length_c     11.15981
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.34779
_cell_volume       339.40135
_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 0.75996 0.24004 0.75000 1.00000
  Ce2 Ce 0.24004 0.75996 0.25000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.65101 0.34899 0.43406 1.00000
  Te2 Te 0.09407 0.90593 0.75000 1.00000
  Te3 Te 0.34899 0.65101 0.93406 1.00000
  Te4 Te 0.34899 0.65101 0.56594 1.00000
  Te5 Te 0.65101 0.34899 0.06594 1.00000
  Te6 Te 0.90593 0.09407 0.25000 1.00000
  Pd1 Pd 0.47371 0.52629 0.75000 1.00000
  Pd2 Pd 0.52629 0.47371 0.25000 1.00000
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