Cu5PdO8
Alexandria ALEXAlex-ID: agm071461692 · 空间群: P4_332 (#212)
基础信息
化学式
Cu5PdO8
Alex-ID
agm071461692
元素数
3
位点数
56
空间群
P4_332 (#212)
晶系
cubic
体积
596.70
ų
晶胞参数 a
8.4188
Å
晶胞参数 b
8.4188
Å
晶胞参数 c
8.4188
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Cu5PdO8
Cu
20.00 · 35.7%
Pd
4.00 · 7.1%
O
32.00 · 57.1%
能量与稳定性
凸包上方能量
0.0313
eV/atom
形成能
-0.8349
eV/atom
校正后总能量
-309.3868
eV
原始总能量
-286.9135
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
44.0842
总磁矩
17.1914
μB
其他信息
原型 ID
AB5C8_9_spg212
分解产物
Cu5O6 CuPdO3 CuO5
计算时间
2024-09-10 09:49:25.688874
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: agm071461692).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm071461692
data_agm071461692
_cell_length_a 8.41884
_cell_length_b 8.41884
_cell_length_c 8.41884
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 596.70053
_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
Cu1 Cu 0.37168 0.62500 0.87832 1.00000
Cu2 Cu 0.87500 0.12168 0.87168 1.00000
Cu3 Cu 0.37500 0.37832 0.12832 1.00000
Cu4 Cu 0.87168 0.87500 0.12168 1.00000
Cu5 Cu 0.62168 0.62832 0.12500 1.00000
Cu6 Cu 0.62832 0.12500 0.62168 1.00000
Cu7 Cu 0.12168 0.87168 0.87500 1.00000
Cu8 Cu 0.12832 0.37500 0.37832 1.00000
Cu9 Cu 0.62500 0.87832 0.37168 1.00000
Cu10 Cu 0.12500 0.62168 0.62832 1.00000
Cu11 Cu 0.87832 0.37168 0.62500 1.00000
Cu12 Cu 0.37832 0.12832 0.37500 1.00000
Cu13 Cu 0.50201 0.99799 0.00201 1.00000
Cu14 Cu 0.25201 0.74799 0.24799 1.00000
Cu15 Cu 0.74799 0.24799 0.25201 1.00000
Cu16 Cu 0.49799 0.49799 0.49799 1.00000
Cu17 Cu 0.99799 0.00201 0.50201 1.00000
Cu18 Cu 0.24799 0.25201 0.74799 1.00000
Cu19 Cu 0.00201 0.50201 0.99799 1.00000
Cu20 Cu 0.75201 0.75201 0.75201 1.00000
Pd1 Pd 0.87500 0.62500 0.37500 1.00000
Pd2 Pd 0.62500 0.37500 0.87500 1.00000
Pd3 Pd 0.37500 0.87500 0.62500 1.00000
Pd4 Pd 0.12500 0.12500 0.12500 1.00000
O1 O 0.61575 0.38715 0.11712 1.00000
O2 O 0.11285 0.88288 0.11575 1.00000
O3 O 0.63715 0.36575 0.63288 1.00000
O4 O 0.38715 0.11712 0.61575 1.00000
O5 O 0.36575 0.63288 0.63715 1.00000
O6 O 0.61285 0.61712 0.88425 1.00000
O7 O 0.36712 0.13715 0.13425 1.00000
O8 O 0.61712 0.88425 0.61285 1.00000
O9 O 0.63398 0.86602 0.13398 1.00000
O10 O 0.13715 0.13425 0.36712 1.00000
O11 O 0.88398 0.88398 0.88398 1.00000
O12 O 0.38398 0.61602 0.11602 1.00000
O13 O 0.86602 0.13398 0.63398 1.00000
O14 O 0.88288 0.11575 0.11285 1.00000
O15 O 0.38425 0.88715 0.38288 1.00000
O16 O 0.11712 0.61575 0.38715 1.00000
O17 O 0.13425 0.36712 0.13715 1.00000
O18 O 0.11602 0.38398 0.61602 1.00000
O19 O 0.61602 0.11602 0.38398 1.00000
O20 O 0.36285 0.86575 0.86712 1.00000
O21 O 0.11575 0.11285 0.88288 1.00000
O22 O 0.38288 0.38425 0.88715 1.00000
O23 O 0.13398 0.63398 0.86602 1.00000
O24 O 0.36602 0.36602 0.36602 1.00000
O25 O 0.63425 0.13288 0.86285 1.00000
O26 O 0.88715 0.38288 0.38425 1.00000
O27 O 0.86575 0.86712 0.36285 1.00000
O28 O 0.86712 0.36285 0.86575 1.00000
O29 O 0.13288 0.86285 0.63425 1.00000
O30 O 0.63288 0.63715 0.36575 1.00000
O31 O 0.86285 0.63425 0.13288 1.00000
O32 O 0.88425 0.61285 0.61712 1.00000
