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PaCu(AuO3)2

Alexandria ALEX

Alex-ID: agm004975552 · 空间群: C2/c (#15)

基础信息

化学式
PaCu(AuO3)2
Alex-ID
agm004975552
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
265.42
ų
晶胞参数 a
5.9094
Å
晶胞参数 b
7.7890
Å
晶胞参数 c
7.7890
Å
α 角
57.47
°
β 角
65.20
°
γ 角
65.20
°

组成

元素组成(原子分数)
组成信息
化学式
PaCu(AuO3)2
Pa
2.00 · 10.0%
Cu
2.00 · 10.0%
Au
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1494
eV/atom
形成能
-1.6462
eV/atom
校正后总能量
-132.8489
eV
原始总能量
-124.4215
eV

电子结构

间接带隙
0.1678
eV
直接带隙
0.3233
eV
费米能级态密度
7.1956
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1578_spg15

分解产物

CuAuO2 Pa2O5 Au2O3

计算时间

2022-07-29 19:01:02.383595

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: agm004975552).

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 agm004975552
data_agm004975552
_cell_length_a     5.90940
_cell_length_b     7.78900
_cell_length_c     7.78900
_cell_angle_alpha  57.46631
_cell_angle_beta   65.19569
_cell_angle_gamma  65.19569
_cell_volume       265.41783
_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
  Pa1 Pa 0.25000 0.33112 0.66888 1.00000
  Pa2 Pa 0.75000 0.66888 0.33112 1.00000
  Cu1 Cu 0.25000 0.86915 0.13085 1.00000
  Cu2 Cu 0.75000 0.13085 0.86915 1.00000
  Au1 Au 0.23663 0.82465 0.69503 1.00000
  Au2 Au 0.26337 0.30497 0.17535 1.00000
  Au3 Au 0.76337 0.17535 0.30497 1.00000
  Au4 Au 0.73663 0.69503 0.82465 1.00000
  O1 O 0.11083 0.05847 0.78313 1.00000
  O2 O 0.38917 0.21687 0.94153 1.00000
  O3 O 0.88917 0.94153 0.21687 1.00000
  O4 O 0.61083 0.78313 0.05847 1.00000
  O5 O 0.34469 0.98003 0.36641 1.00000
  O6 O 0.15531 0.63359 0.01997 1.00000
  O7 O 0.65531 0.01997 0.63359 1.00000
  O8 O 0.84469 0.36641 0.98003 1.00000
  O9 O 0.88431 0.60045 0.59715 1.00000
  O10 O 0.61569 0.40285 0.39955 1.00000
  O11 O 0.11569 0.39955 0.40285 1.00000
  O12 O 0.38431 0.59715 0.60045 1.00000
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