导航

HEAS Data Platform · 材料科学计算数据库

RbPm2CoO5

Alexandria ALEX

Alex-ID: agm005145372 · 空间群: I4/mcm (#140)

基础信息

化学式
RbPm2CoO5
Alex-ID
agm005145372
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
265.66
ų
晶胞参数 a
6.8230
Å
晶胞参数 b
6.8230
Å
晶胞参数 c
7.4727
Å
α 角
117.16
°
β 角
117.16
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbPm2CoO5
Rb
2.00 · 11.1%
Pm
4.00 · 22.2%
Co
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1238
eV/atom
形成能
-2.6892
eV/atom
校正后总能量
-133.1726
eV
原始总能量
-122.4017
eV

电子结构

间接带隙
0.2986
eV
直接带隙
0.2986
eV
费米能级态密度
-0.3071
总磁矩
8.0604
μB

其他信息

原型 ID

ABC2D5_41_spg140

分解产物

RbCoO2 Pm2O3

计算时间

2023-01-17 09:45:42.147814

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: agm005145372).

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 agm005145372
data_agm005145372
_cell_length_a     6.82298
_cell_length_b     6.82298
_cell_length_c     7.47273
_cell_angle_alpha  117.16313
_cell_angle_beta   117.16313
_cell_angle_gamma  90.00000
_cell_volume       265.65952
_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
  Rb1 Rb 0.25000 0.25000 0.50000 1.00000
  Rb2 Rb 0.75000 0.75000 0.50000 1.00000
  Pm1 Pm 0.17913 0.32087 0.00000 1.00000
  Pm2 Pm 0.67913 0.17913 1.00000 1.00000
  Pm3 Pm 0.32087 0.82087 0.00000 1.00000
  Pm4 Pm 0.82087 0.67913 0.00000 1.00000
  Co1 Co 0.25000 0.75000 0.50000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  O1 O 0.99564 0.49564 0.26254 1.00000
  O2 O 0.73310 0.23310 0.73746 1.00000
  O3 O 0.00436 0.50436 0.73746 1.00000
  O4 O 0.23310 0.00436 0.73746 1.00000
  O5 O 0.50436 0.73310 0.73746 1.00000
  O6 O 0.76690 0.99564 0.26254 1.00000
  O7 O 0.49564 0.26690 0.26254 1.00000
  O8 O 0.26690 0.76690 0.26254 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
获取直接链接