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Pr2Si7Rh12

Alexandria ALEX

Alex-ID: agm024981313 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Pr2Si7Rh12
Alex-ID
agm024981313
元素数
3
位点数
21
空间群
P-6 (#174)
晶系
hexagonal
体积
321.85
ų
晶胞参数 a
9.7813
Å
晶胞参数 b
9.7813
Å
晶胞参数 c
3.8844
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
Pr2Si7Rh12
Pr
2.00 · 9.5%
Si
7.00 · 33.3%
Rh
12.00 · 57.1%

能量与稳定性

凸包上方能量
0.0012
eV/atom
形成能
-0.9384
eV/atom
校正后总能量
-155.4519
eV
原始总能量
-155.4519
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
10.6424
总磁矩
0.0000
μB

其他信息

原型 ID

A2B7C12_10_spg174

分解产物

Pr2Si7Rh12

计算时间

2024-12-12 03:55:53

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: agm024981313).

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 agm024981313
data_agm024981313
_cell_length_a     9.78131
_cell_length_b     9.78131
_cell_length_c     3.88439
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       321.84557
_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 0.66667 0.33333 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.33333 0.66667 0.50000 1.00000
  Si2 Si 0.93757 0.55841 0.50000 1.00000
  Si3 Si 0.44159 0.37916 0.50000 1.00000
  Si4 Si 0.62084 0.06243 0.50000 1.00000
  Si5 Si 0.72957 0.77120 0.00000 1.00000
  Si6 Si 0.22880 0.95837 0.00000 1.00000
  Si7 Si 0.04163 0.27043 0.00000 1.00000
  Rh1 Rh 0.95077 0.72413 0.00000 1.00000
  Rh2 Rh 0.27587 0.22664 0.00000 1.00000
  Rh3 Rh 0.77336 0.04923 0.00000 1.00000
  Rh4 Rh 0.09209 0.53532 0.00000 1.00000
  Rh5 Rh 0.46468 0.55677 0.00000 1.00000
  Rh6 Rh 0.44323 0.90791 0.00000 1.00000
  Rh7 Rh 0.18504 0.79086 0.50000 1.00000
  Rh8 Rh 0.20914 0.39419 0.50000 1.00000
  Rh9 Rh 0.60581 0.81496 0.50000 1.00000
  Rh10 Rh 0.71106 0.60171 0.50000 1.00000
  Rh11 Rh 0.39829 0.10935 0.50000 1.00000
  Rh12 Rh 0.89065 0.28894 0.50000 1.00000
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