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Pm2Cu2RhO6

Alexandria ALEX

Alex-ID: agm004570822 · 空间群: R-3m (#166)

基础信息

化学式
Pm2Cu2RhO6
Alex-ID
agm004570822
元素数
4
位点数
11
空间群
R-3m (#166)
晶系
trigonal
体积
147.04
ų
晶胞参数 a
5.7989
Å
晶胞参数 b
5.7989
Å
晶胞参数 c
6.0582
Å
α 角
61.41
°
β 角
61.41
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Cu2RhO6
Pm
2.00 · 18.2%
Cu
2.00 · 18.2%
Rh
1.00 · 9.1%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.3181
eV/atom
形成能
-1.9443
eV/atom
校正后总能量
-76.3096
eV
原始总能量
-72.0959
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
9.4365
总磁矩
0.8366
μB

其他信息

原型 ID

AB2C2D6_26_spg166

分解产物

CuO Pm2Rh2O7 Pm2O3 Cu

计算时间

2022-06-24 12:27:45.896976

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: agm004570822).

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 agm004570822
data_agm004570822
_cell_length_a     5.79888
_cell_length_b     5.79888
_cell_length_c     6.05818
_cell_angle_alpha  61.40608
_cell_angle_beta   61.40608
_cell_angle_gamma  60.00000
_cell_volume       147.03669
_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
  Pm1 Pm 0.79030 0.79030 0.62909 1.00000
  Pm2 Pm 0.20970 0.20970 0.37091 1.00000
  Cu1 Cu 0.41303 0.41303 0.76092 1.00000
  Cu2 Cu 0.58697 0.58697 0.23908 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  O1 O 0.76043 0.76043 0.27603 1.00000
  O2 O 0.20310 0.76043 0.27603 1.00000
  O3 O 0.76043 0.20310 0.27603 1.00000
  O4 O 0.23957 0.79690 0.72397 1.00000
  O5 O 0.79690 0.23957 0.72397 1.00000
  O6 O 0.23957 0.23957 0.72397 1.00000
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