Pr6ZnRh3

Alexandria ALEX

Alex-ID: agm005990700 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Pr6ZnRh3

Alex-ID

agm005990700

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

564.39

Å³

晶胞参数 a

4.4470

晶胞参数 b

10.8915

晶胞参数 c

12.4970

α 角

111.18

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pr6ZnRh3

12.00 · 60.0%

2.00 · 10.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.0834

eV/atom

形成能

-0.4279

eV/atom

校正后总能量

-112.6301

原始总能量

-112.6300

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

18.2890

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_56_spg11

分解产物

Pr5Rh3 Pr2ZnRh Pr7Rh3

计算时间

2023-09-24 01:17:02

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: agm005990700).

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 agm005990700
data_agm005990700
_cell_length_a     4.44702
_cell_length_b     10.89146
_cell_length_c     12.49701
_cell_angle_alpha  111.18350
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       564.38576
_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 0.75000 0.47714 0.61052 1.00000
  Pr2 Pr 0.25000 0.52286 0.38948 1.00000
  Pr3 Pr 0.75000 0.86900 0.09836 1.00000
  Pr4 Pr 0.25000 0.13100 0.90164 1.00000
  Pr5 Pr 0.75000 0.41099 0.07309 1.00000
  Pr6 Pr 0.25000 0.58901 0.92691 1.00000
  Pr7 Pr 0.75000 0.73877 0.30825 1.00000
  Pr8 Pr 0.25000 0.26123 0.69175 1.00000
  Pr9 Pr 0.75000 0.11995 0.43292 1.00000
  Pr10 Pr 0.25000 0.88005 0.56708 1.00000
  Pr11 Pr 0.75000 0.83527 0.79884 1.00000
  Pr12 Pr 0.25000 0.16473 0.20116 1.00000
  Zn1 Zn 0.75000 0.07519 0.70763 1.00000
  Zn2 Zn 0.25000 0.92481 0.29237 1.00000
  Rh1 Rh 0.75000 0.40786 0.82675 1.00000
  Rh2 Rh 0.25000 0.59214 0.17325 1.00000
  Rh3 Rh 0.75000 0.69073 0.52277 1.00000
  Rh4 Rh 0.25000 0.30927 0.47723 1.00000
  Rh5 Rh 0.75000 0.10932 0.04280 1.00000
  Rh6 Rh 0.25000 0.89068 0.95720 1.00000

获取直接链接