Pr8P11Rh18

Alexandria ALEX

Alex-ID: agm008290120 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式

Pr8P11Rh18

Alex-ID

agm008290120

元素数

位点数

空间群

P-6m2 (#187)

晶系

hexagonal

体积

1,290.45

Å³

晶胞参数 a

19.2704

晶胞参数 b

19.2704

晶胞参数 c

4.0126

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

Pr8P11Rh18

16.00 · 21.6%

22.00 · 29.7%

36.00 · 48.6%

能量与稳定性

凸包上方能量

0.0058

eV/atom

形成能

-1.0543

eV/atom

校正后总能量

-538.2299

原始总能量

-538.2299

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

32.9992

总磁矩

0.0000

μB

其他信息

原型 ID

A8B11C18_0_spg187

分解产物

Pr7P12Rh17 Pr2P4Rh7 PrPRh2

计算时间

2024-11-08 18:28:44.492463

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: agm008290120).

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 agm008290120
data_agm008290120
_cell_length_a     19.27041
_cell_length_b     19.27041
_cell_length_c     4.01263
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1290.45055
_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 0.28135 0.14067 0.50000 1.00000
  Pr2 Pr 0.85933 0.14067 0.50000 1.00000
  Pr3 Pr 0.85933 0.71865 0.50000 1.00000
  Pr4 Pr 0.86099 0.93050 0.50000 1.00000
  Pr5 Pr 0.06950 0.93050 0.50000 1.00000
  Pr6 Pr 0.06950 0.13901 0.50000 1.00000
  Pr7 Pr 0.89181 0.44590 0.00000 1.00000
  Pr8 Pr 0.55410 0.44590 0.00000 1.00000
  Pr9 Pr 0.55410 0.10819 0.00000 1.00000
  Pr10 Pr 0.12022 0.66454 0.00000 1.00000
  Pr11 Pr 0.33546 0.45568 0.00000 1.00000
  Pr12 Pr 0.12022 0.45568 0.00000 1.00000
  Pr13 Pr 0.54432 0.87978 0.00000 1.00000
  Pr14 Pr 0.33546 0.87978 0.00000 1.00000
  Pr15 Pr 0.54432 0.66454 0.00000 1.00000
  Pr16 Pr 0.33333 0.66667 0.00000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.62093 0.81046 0.50000 1.00000
  P3 P 0.18954 0.81046 0.50000 1.00000
  P4 P 0.18954 0.37907 0.50000 1.00000
  P5 P 0.00391 0.78751 0.00000 1.00000
  P6 P 0.21249 0.21640 0.00000 1.00000
  P7 P 0.00391 0.21640 0.00000 1.00000
  P8 P 0.78360 0.99609 0.00000 1.00000
  P9 P 0.21249 0.99609 0.00000 1.00000
  P10 P 0.78360 0.78751 0.00000 1.00000
  P11 P 0.41623 0.20812 0.00000 1.00000
  P12 P 0.79188 0.20812 0.00000 1.00000
  P13 P 0.79188 0.58377 0.00000 1.00000
  P14 P 0.62164 0.02064 0.50000 1.00000
  P15 P 0.97936 0.60101 0.50000 1.00000
  P16 P 0.62164 0.60101 0.50000 1.00000
  P17 P 0.39899 0.37836 0.50000 1.00000
  P18 P 0.97936 0.37836 0.50000 1.00000
  P19 P 0.39899 0.02064 0.50000 1.00000
  P20 P 0.18986 0.59493 0.50000 1.00000
  P21 P 0.40507 0.59493 0.50000 1.00000
  P22 P 0.40507 0.81014 0.50000 1.00000
  Rh1 Rh 0.75826 0.37913 0.50000 1.00000
  Rh2 Rh 0.62087 0.37913 0.50000 1.00000
  Rh3 Rh 0.62087 0.24174 0.50000 1.00000
  Rh4 Rh 0.04402 0.74941 0.50000 1.00000
  Rh5 Rh 0.25059 0.29461 0.50000 1.00000
  Rh6 Rh 0.04402 0.29461 0.50000 1.00000
  Rh7 Rh 0.70539 0.95598 0.50000 1.00000
  Rh8 Rh 0.25059 0.95598 0.50000 1.00000
  Rh9 Rh 0.70539 0.74941 0.50000 1.00000
  Rh10 Rh 0.70077 0.05625 0.00000 1.00000
  Rh11 Rh 0.94375 0.64452 0.00000 1.00000
  Rh12 Rh 0.70077 0.64452 0.00000 1.00000
  Rh13 Rh 0.35548 0.29923 0.00000 1.00000
  Rh14 Rh 0.94375 0.29923 0.00000 1.00000
  Rh15 Rh 0.35548 0.05625 0.00000 1.00000
  Rh16 Rh 0.70052 0.85026 0.00000 1.00000
  Rh17 Rh 0.14974 0.85026 0.00000 1.00000
  Rh18 Rh 0.14974 0.29948 0.00000 1.00000
  Rh19 Rh 0.14899 0.07450 0.00000 1.00000
  Rh20 Rh 0.92550 0.07450 0.00000 1.00000
  Rh21 Rh 0.92550 0.85101 0.00000 1.00000
  Rh22 Rh 0.48171 0.74086 0.50000 1.00000
  Rh23 Rh 0.25914 0.74086 0.50000 1.00000
  Rh24 Rh 0.25914 0.51829 0.50000 1.00000
  Rh25 Rh 0.70123 0.15805 0.50000 1.00000
  Rh26 Rh 0.84195 0.54318 0.50000 1.00000
  Rh27 Rh 0.70123 0.54318 0.50000 1.00000
  Rh28 Rh 0.45682 0.29877 0.50000 1.00000
  Rh29 Rh 0.84195 0.29877 0.50000 1.00000
  Rh30 Rh 0.45682 0.15805 0.50000 1.00000
  Rh31 Rh 0.54777 0.27388 0.00000 1.00000
  Rh32 Rh 0.72612 0.27388 0.00000 1.00000
  Rh33 Rh 0.72612 0.45223 0.00000 1.00000
  Rh34 Rh 0.03773 0.51886 0.50000 1.00000
  Rh35 Rh 0.48114 0.51886 0.50000 1.00000
  Rh36 Rh 0.48114 0.96227 0.50000 1.00000

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