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Pm(DyRh)3

Alexandria ALEX

Alex-ID: agm003545809 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pm(DyRh)3
Alex-ID
agm003545809
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
330.20
ų
晶胞参数 a
6.9190
Å
晶胞参数 b
6.9190
Å
晶胞参数 c
6.9430
Å
α 角
90.63
°
β 角
90.63
°
γ 角
96.50
°

组成

元素组成（原子分数）
组成信息
化学式
Pm(DyRh)3
Pm
2.00 · 14.3%
Dy
6.00 · 42.9%
Rh
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1084
eV/atom
形成能
-0.6648
eV/atom
校正后总能量
-90.5400
eV
原始总能量
-90.5400
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0721
eV
费米能级态密度
8.9929
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_288_spg12

分解产物

Dy5Rh3 Pm8DyRh6 DyRh

计算时间

2022-04-04 05:30:07.973970

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: agm003545809).

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 agm003545809
data_agm003545809
_cell_length_a     6.91899
_cell_length_b     6.91899
_cell_length_c     6.94297
_cell_angle_alpha  90.62534
_cell_angle_beta   90.62534
_cell_angle_gamma  96.49732
_cell_volume       330.19722
_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
  Pm1 Pm 0.73951 0.73951 0.88397 1.00000
  Pm2 Pm 0.26049 0.26049 0.11603 1.00000
  Dy1 Dy 0.67750 0.67750 0.38459 1.00000
  Dy2 Dy 0.18340 0.81660 0.50000 1.00000
  Dy3 Dy 0.81660 0.18340 0.50000 1.00000
  Dy4 Dy 0.24219 0.75781 0.00000 1.00000
  Dy5 Dy 0.75781 0.24219 0.00000 1.00000
  Dy6 Dy 0.32250 0.32250 0.61541 1.00000
  Rh1 Rh 0.94519 0.94519 0.20297 1.00000
  Rh2 Rh 0.00209 0.49635 0.73113 1.00000
  Rh3 Rh 0.49635 0.00209 0.73113 1.00000
  Rh4 Rh 0.99791 0.50365 0.26887 1.00000
  Rh5 Rh 0.50365 0.99791 0.26887 1.00000
  Rh6 Rh 0.05481 0.05481 0.79703 1.00000
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