Pr3CO2

Alexandria ALEX

Alex-ID: agm005641856 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Pr3CO2

Alex-ID

agm005641856

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

425.51

Å³

晶胞参数 a

6.3777

晶胞参数 b

6.3777

晶胞参数 c

11.6956

α 角

100.45

β 角

100.45

γ 角

109.57

组成

元素组成（原子分数）

组成信息

化学式

Pr3CO2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.1545

eV/atom

校正后总能量

-185.6771

原始总能量

-180.0588

电子结构

间接带隙

0.0000

直接带隙

0.0044

费米能级态密度

2.1229

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

Pr3CO2

计算时间

2023-08-07 08:57:08.114443

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: agm005641856).

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 agm005641856
data_agm005641856
_cell_length_a     6.37771
_cell_length_b     6.37771
_cell_length_c     11.69564
_cell_angle_alpha  100.44726
_cell_angle_beta   100.44726
_cell_angle_gamma  109.56903
_cell_volume       425.50624
_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 0.16613 0.66887 0.83171 1.00000
  Pr2 Pr 0.66558 0.16284 0.83171 1.00000
  Pr3 Pr 0.08387 0.08113 0.66829 1.00000
  Pr4 Pr 0.58442 0.58716 0.66829 1.00000
  Pr5 Pr 0.00407 0.50407 0.50000 1.00000
  Pr6 Pr 0.49593 0.99593 0.50000 1.00000
  Pr7 Pr 0.41284 0.41558 0.33171 1.00000
  Pr8 Pr 0.91887 0.91613 0.33171 1.00000
  Pr9 Pr 0.83716 0.33442 0.16829 1.00000
  Pr10 Pr 0.33113 0.83387 0.16829 1.00000
  Pr11 Pr 0.24593 0.24593 0.00000 1.00000
  Pr12 Pr 0.75407 0.75407 1.00000 1.00000
  C1 C 0.91705 0.91705 0.83410 1.00000
  C2 C 0.33295 0.83295 0.66590 1.00000
  C3 C 0.16705 0.66705 0.33410 1.00000
  C4 C 0.08295 0.08295 0.16590 1.00000
  O1 O 0.00224 0.50224 0.00448 1.00000
  O2 O 0.41322 0.41322 0.82644 1.00000
  O3 O 0.83678 0.33678 0.67356 1.00000
  O4 O 0.24776 0.24776 0.49552 1.00000
  O5 O 0.75224 0.75224 0.50448 1.00000
  O6 O 0.66322 0.16322 0.32644 1.00000
  O7 O 0.58678 0.58678 0.17356 1.00000
  O8 O 0.49776 0.99776 0.99552 1.00000

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