导航

HEAS Data Platform · 材料科学计算数据库

Pr8As11Rh18

Alexandria ALEX

Alex-ID: agm008290123 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式
Pr8As11Rh18
Alex-ID
agm008290123
元素数
3
位点数
74
空间群
P-6m2 (#187)
晶系
hexagonal
体积
1,390.53
ų
晶胞参数 a
19.8408
Å
晶胞参数 b
19.8408
Å
晶胞参数 c
4.0788
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr8As11Rh18
Pr
16.00 · 21.6%
As
22.00 · 29.7%
Rh
36.00 · 48.6%

能量与稳定性

凸包上方能量
0.0036
eV/atom
形成能
-0.8977
eV/atom
校正后总能量
-509.9162
eV
原始总能量
-509.9162
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
36.1219
总磁矩
0.0000
μB

其他信息

原型 ID

A8B11C18_0_spg187

分解产物

PrAsRh2 Pr7As12Rh17 PrRh2

计算时间

2024-11-14 05:17:55.410688

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: agm008290123).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm008290123
data_agm008290123
_cell_length_a     19.84080
_cell_length_b     19.84080
_cell_length_c     4.07879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1390.52966
_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 0.61471 0.80735 0.50000 1.00000
  Pr2 Pr 0.19265 0.80735 0.50000 1.00000
  Pr3 Pr 0.19265 0.38529 0.50000 1.00000
  Pr4 Pr 0.19341 0.59671 0.50000 1.00000
  Pr5 Pr 0.40329 0.59671 0.50000 1.00000
  Pr6 Pr 0.40329 0.80659 0.50000 1.00000
  Pr7 Pr 0.21929 0.10964 0.00000 1.00000
  Pr8 Pr 0.89036 0.10964 0.00000 1.00000
  Pr9 Pr 0.89036 0.78071 0.00000 1.00000
  Pr10 Pr 0.45369 0.33148 0.00000 1.00000
  Pr11 Pr 0.66852 0.12221 0.00000 1.00000
  Pr12 Pr 0.45369 0.12221 0.00000 1.00000
  Pr13 Pr 0.87779 0.54631 0.00000 1.00000
  Pr14 Pr 0.66852 0.54631 0.00000 1.00000
  Pr15 Pr 0.87779 0.33148 0.00000 1.00000
  Pr16 Pr 0.66667 0.33333 0.00000 1.00000
  As1 As 0.33333 0.66667 0.00000 1.00000
  As2 As 0.95316 0.47658 0.50000 1.00000
  As3 As 0.52342 0.47658 0.50000 1.00000
  As4 As 0.52342 0.04684 0.50000 1.00000
  As5 As 0.33619 0.45425 0.00000 1.00000
  As6 As 0.54575 0.88193 0.00000 1.00000
  As7 As 0.33619 0.88193 0.00000 1.00000
  As8 As 0.11807 0.66381 0.00000 1.00000
  As9 As 0.54575 0.66381 0.00000 1.00000
  As10 As 0.11807 0.45425 0.00000 1.00000
  As11 As 0.74963 0.87481 0.00000 1.00000
  As12 As 0.12519 0.87481 0.00000 1.00000
  As13 As 0.12519 0.25037 0.00000 1.00000
  As14 As 0.95313 0.68802 0.50000 1.00000
  As15 As 0.31198 0.26512 0.50000 1.00000
  As16 As 0.95313 0.26512 0.50000 1.00000
  As17 As 0.73488 0.04687 0.50000 1.00000
  As18 As 0.31198 0.04687 0.50000 1.00000
  As19 As 0.73488 0.68802 0.50000 1.00000
  As20 As 0.52327 0.26164 0.50000 1.00000
  As21 As 0.73836 0.26164 0.50000 1.00000
  As22 As 0.73836 0.47673 0.50000 1.00000
  Rh1 Rh 0.08951 0.04476 0.50000 1.00000
  Rh2 Rh 0.95524 0.04476 0.50000 1.00000
  Rh3 Rh 0.95524 0.91049 0.50000 1.00000
  Rh4 Rh 0.37685 0.41420 0.50000 1.00000
  Rh5 Rh 0.58580 0.96265 0.50000 1.00000
  Rh6 Rh 0.37685 0.96265 0.50000 1.00000
  Rh7 Rh 0.03735 0.62315 0.50000 1.00000
  Rh8 Rh 0.58580 0.62315 0.50000 1.00000
  Rh9 Rh 0.03735 0.41420 0.50000 1.00000
  Rh10 Rh 0.03511 0.72562 0.00000 1.00000
  Rh11 Rh 0.27438 0.30949 0.00000 1.00000
  Rh12 Rh 0.03511 0.30949 0.00000 1.00000
  Rh13 Rh 0.69051 0.96489 0.00000 1.00000
  Rh14 Rh 0.27438 0.96489 0.00000 1.00000
  Rh15 Rh 0.69051 0.72562 0.00000 1.00000
  Rh16 Rh 0.03496 0.51748 0.00000 1.00000
  Rh17 Rh 0.48252 0.51748 0.00000 1.00000
  Rh18 Rh 0.48252 0.96504 0.00000 1.00000
  Rh19 Rh 0.48109 0.74054 0.00000 1.00000
  Rh20 Rh 0.25946 0.74054 0.00000 1.00000
  Rh21 Rh 0.25946 0.51891 0.00000 1.00000
  Rh22 Rh 0.81362 0.40681 0.50000 1.00000
  Rh23 Rh 0.59319 0.40681 0.50000 1.00000
  Rh24 Rh 0.59319 0.18638 0.50000 1.00000
  Rh25 Rh 0.03277 0.82846 0.50000 1.00000
  Rh26 Rh 0.17154 0.20431 0.50000 1.00000
  Rh27 Rh 0.03277 0.20431 0.50000 1.00000
  Rh28 Rh 0.79569 0.96723 0.50000 1.00000
  Rh29 Rh 0.17154 0.96723 0.50000 1.00000
  Rh30 Rh 0.79569 0.82846 0.50000 1.00000
  Rh31 Rh 0.88535 0.94268 0.00000 1.00000
  Rh32 Rh 0.05732 0.94268 0.00000 1.00000
  Rh33 Rh 0.05732 0.11465 0.00000 1.00000
  Rh34 Rh 0.37414 0.18707 0.50000 1.00000
  Rh35 Rh 0.81293 0.18707 0.50000 1.00000
  Rh36 Rh 0.81293 0.62586 0.50000 1.00000
获取直接链接