Pr2Mg(CuO3)2

Alexandria ALEX

Alex-ID: agm004570811 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Pr2Mg(CuO3)2

Alex-ID

agm004570811

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

150.16

Å³

晶胞参数 a

5.7537

晶胞参数 b

5.7537

晶胞参数 c

6.2022

α 角

62.36

β 角

62.36

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Pr2Mg(CuO3)2

2.00 · 18.2%

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.3427

eV/atom

形成能

-2.2467

eV/atom

校正后总能量

-73.9451

原始总能量

-69.7313

电子结构

间接带隙

0.0000

直接带隙

0.1583

费米能级态密度

3.5929

总磁矩

2.0494

μB

其他信息

原型 ID

AB2C2D6_26_spg166

分解产物

Pr2CuO4 MgO CuO

计算时间

2022-06-24 15:49:06.147929

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: agm004570811).

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 agm004570811
data_agm004570811
_cell_length_a     5.75371
_cell_length_b     5.75371
_cell_length_c     6.20218
_cell_angle_alpha  62.36446
_cell_angle_beta   62.36446
_cell_angle_gamma  60.00000
_cell_volume       150.16004
_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 0.79033 0.79033 0.62902 1.00000
  Pr2 Pr 0.20967 0.20967 0.37098 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.41787 0.41787 0.74638 1.00000
  Cu2 Cu 0.58213 0.58213 0.25362 1.00000
  O1 O 0.75963 0.75963 0.27367 1.00000
  O2 O 0.20707 0.75963 0.27367 1.00000
  O3 O 0.75963 0.20707 0.27367 1.00000
  O4 O 0.24037 0.79293 0.72633 1.00000
  O5 O 0.79293 0.24037 0.72633 1.00000
  O6 O 0.24037 0.24037 0.72633 1.00000

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