Pr6ZnCo2

Alexandria ALEX

Alex-ID: agm003498549 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pr6ZnCo2

Alex-ID

agm003498549

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

250.37

Å³

晶胞参数 a

4.7260

晶胞参数 b

6.4368

晶胞参数 c

8.9623

α 角

98.50

β 角

90.00

γ 角

111.54

组成

元素组成（原子分数）

组成信息

化学式

Pr6ZnCo2

6.00 · 66.7%

1.00 · 11.1%

2.00 · 22.2%

能量与稳定性

凸包上方能量

0.0845

eV/atom

形成能

-0.0157

eV/atom

校正后总能量

-44.3711

原始总能量

-44.3711

电子结构

间接带隙

0.0000

直接带隙

0.0064

费米能级态密度

9.0719

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_761_spg12

分解产物

Pr4Co Pr4ZnCo PrCo

计算时间

2022-02-24 04:36:53.103410

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: agm003498549).

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 agm003498549
data_agm003498549
_cell_length_a     4.72596
_cell_length_b     6.43676
_cell_length_c     8.96231
_cell_angle_alpha  98.50442
_cell_angle_beta   90.00000
_cell_angle_gamma  111.53730
_cell_volume       250.37111
_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 0.09009 0.18019 0.85221 1.00000
  Pr2 Pr 0.62708 0.25416 0.17293 1.00000
  Pr3 Pr 0.37292 0.74584 0.82707 1.00000
  Pr4 Pr 0.66899 0.33798 0.59479 1.00000
  Pr5 Pr 0.33101 0.66202 0.40521 1.00000
  Pr6 Pr 0.90991 0.81981 0.14779 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.73567 0.47134 0.89484 1.00000
  Co2 Co 0.26433 0.52866 0.10516 1.00000

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