导航

HEAS Data Platform · 材料科学计算数据库

PrMg(CoO3)4

Alexandria ALEX

Alex-ID: agm005257586 · 空间群: Amm2 (#38)

基础信息

化学式
PrMg(CoO3)4
Alex-ID
agm005257586
元素数
4
位点数
18
空间群
Amm2 (#38)
晶系
orthorhombic
体积
200.13
ų
晶胞参数 a
5.1162
Å
晶胞参数 b
5.1162
Å
晶胞参数 c
7.6467
Å
α 角
90.00
°
β 角
90.00
°
γ 角
89.17
°

组成

元素组成(原子分数)
组成信息
化学式
PrMg(CoO3)4
Pr
1.00 · 5.6%
Mg
1.00 · 5.6%
Co
4.00 · 22.2%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.3379
eV/atom
形成能
-1.3707
eV/atom
校正后总能量
-119.0440
eV
原始总能量
-103.1205
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
11.2276
总磁矩
12.9462
μB

其他信息

原型 ID

ABC4D12_90_spg38

分解产物

Mg(CoO2)2 Co3O4 PrO2 CoO8

计算时间

2023-05-07 16:32:51.840186

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: agm005257586).

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 agm005257586
data_agm005257586
_cell_length_a     5.11616
_cell_length_b     5.11616
_cell_length_c     7.64668
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.16786
_cell_volume       200.13118
_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
  Pr1 Pr 0.02483 0.02483 0.50000 1.00000
  Mg1 Mg 0.48652 0.48652 0.00000 1.00000
  Co1 Co 0.99535 0.49793 0.76256 1.00000
  Co2 Co 0.99535 0.49793 0.23744 1.00000
  Co3 Co 0.49793 0.99535 0.23744 1.00000
  Co4 Co 0.49793 0.99535 0.76256 1.00000
  O1 O 0.79542 0.20248 0.75857 1.00000
  O2 O 0.20248 0.79542 0.75857 1.00000
  O3 O 0.20248 0.79542 0.24143 1.00000
  O4 O 0.79542 0.20248 0.24143 1.00000
  O5 O 0.29448 0.29448 0.69607 1.00000
  O6 O 0.69032 0.69032 0.81908 1.00000
  O7 O 0.69032 0.69032 0.18092 1.00000
  O8 O 0.29448 0.29448 0.30393 1.00000
  O9 O 0.09084 0.46372 0.00000 1.00000
  O10 O 0.94517 0.54065 0.50000 1.00000
  O11 O 0.46372 0.09084 0.00000 1.00000
  O12 O 0.54065 0.94517 0.50000 1.00000
获取直接链接