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Pm8CuRh2

Alexandria ALEX

Alex-ID: agm006017641 · 空间群: Cm (#8)

基础信息

化学式
Pm8CuRh2
Alex-ID
agm006017641
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
322.03
ų
晶胞参数 a
6.3372
Å
晶胞参数 b
7.6001
Å
晶胞参数 c
7.6001
Å
α 角
112.10
°
β 角
100.09
°
γ 角
100.09
°

组成

元素组成(原子分数)
组成信息
化学式
Pm8CuRh2
Rh
2.00 · 18.2%
Cu
1.00 · 9.1%
Pm
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1415
eV/atom
形成能
-0.2119
eV/atom
校正后总能量
-59.1990
eV
原始总能量
-59.1990
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
11.5883
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C8_21_spg8

分解产物

Pm3Rh PmCu Pm

计算时间

2023-10-13 03:38:23.777287

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: agm006017641).

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 agm006017641
data_agm006017641
_cell_length_a     6.33717
_cell_length_b     7.60009
_cell_length_c     7.60009
_cell_angle_alpha  112.09559
_cell_angle_beta   100.09276
_cell_angle_gamma  100.09277
_cell_volume       322.03185
_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
  Rh1 Rh 0.48648 0.68927 0.32060 1.00000
  Rh2 Rh 0.48648 0.32060 0.68927 1.00000
  Cu1 Cu 0.18465 0.00821 0.00821 1.00000
  Pm1 Pm 0.59563 0.34763 0.08124 1.00000
  Pm2 Pm 0.59563 0.08124 0.34763 1.00000
  Pm3 Pm 0.17832 0.36513 0.36513 1.00000
  Pm4 Pm 0.98062 0.20904 0.78383 1.00000
  Pm5 Pm 0.98062 0.78383 0.20904 1.00000
  Pm6 Pm 0.79224 0.64751 0.64751 1.00000
  Pm7 Pm 0.35950 0.92595 0.65553 1.00000
  Pm8 Pm 0.35950 0.65553 0.92595 1.00000
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