Pm(CuO2)2

Alexandria ALEX

Alex-ID: agm005994076 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Pm(CuO2)2

Alex-ID

agm005994076

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

178.13

Å³

晶胞参数 a

6.3179

晶胞参数 b

5.6649

晶胞参数 c

6.7913

α 角

74.88

β 角

62.29

γ 角

55.87

组成

元素组成（原子分数）

组成信息

化学式

Pm(CuO2)2

2.00 · 14.3%

4.00 · 28.6%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.0920

eV/atom

形成能

-1.9258

eV/atom

校正后总能量

-92.7683

原始总能量

-87.1500

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

6.4684

总磁矩

0.7238

μB

其他信息

原型 ID

AB2C4_1279_spg141

分解产物

Pm(CuO2)2

计算时间

2023-10-14 08:21:59

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: agm005994076).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005994076
data_agm005994076
_cell_length_a     6.31793
_cell_length_b     5.66494
_cell_length_c     6.79126
_cell_angle_alpha  74.87541
_cell_angle_beta   62.28681
_cell_angle_gamma  55.87401
_cell_volume       178.12830
_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 0.74896 0.49999 0.50211 1.00000
  Pm2 Pm 0.00106 0.00002 0.99789 1.00000
  Cu1 Cu 0.87499 0.75002 0.75001 1.00000
  Cu2 Cu 0.37502 0.24997 0.24999 1.00000
  Cu3 Cu 0.37501 0.74999 0.25001 1.00000
  Cu4 Cu 0.37500 0.25002 0.74999 1.00000
  O1 O 0.60847 0.35201 0.26981 1.00000
  O2 O 0.14153 0.14795 0.23021 1.00000
  O3 O 0.23203 0.64714 0.72836 1.00000
  O4 O 0.03956 0.35293 0.72835 1.00000
  O5 O 0.12174 0.64794 0.26979 1.00000
  O6 O 0.51795 0.85290 0.77163 1.00000
  O7 O 0.71040 0.14712 0.77166 1.00000
  O8 O 0.62828 0.85201 0.23020 1.00000

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