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Pm4ErRh3

Alexandria ALEX

Alex-ID: agm017275402 · 空间群: P-1 (#2)

基础信息

化学式
Pm4ErRh3
Alex-ID
agm017275402
元素数
3
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
414.20
ų
晶胞参数 a
6.5302
Å
晶胞参数 b
7.4516
Å
晶胞参数 c
8.8484
Å
α 角
87.83
°
β 角
78.76
°
γ 角
78.76
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4ErRh3
Pm
8.00 · 50.0%
Er
2.00 · 12.5%
Rh
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0117
eV/atom
形成能
-0.6500
eV/atom
校正后总能量
-101.6392
eV
原始总能量
-101.6392
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0481
eV
费米能级态密度
11.6872
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_157_spg140

分解产物

Er5Rh3 Pm5Rh3

计算时间

2025-02-06 12:10:49

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: agm017275402).

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 agm017275402
data_agm017275402
_cell_length_a     6.53017
_cell_length_b     7.45163
_cell_length_c     8.84837
_cell_angle_alpha  87.83332
_cell_angle_beta   78.75738
_cell_angle_gamma  78.75904
_cell_volume       414.20171
_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 0.60680 0.09296 0.67526 1.00000
  Pm2 Pm 0.39320 0.90704 0.32474 1.00000
  Pm3 Pm 0.43272 0.28455 0.05594 1.00000
  Pm4 Pm 0.00275 0.30762 0.84040 1.00000
  Pm5 Pm 0.56728 0.71545 0.94406 1.00000
  Pm6 Pm 0.99725 0.69238 0.15960 1.00000
  Pm7 Pm 0.11944 0.82091 0.74071 1.00000
  Pm8 Pm 0.88056 0.17909 0.25929 1.00000
  Er1 Er 0.26818 0.45266 0.46351 1.00000
  Er2 Er 0.73182 0.54734 0.53649 1.00000
  Rh1 Rh 0.21915 0.99762 0.01623 1.00000
  Rh2 Rh 0.78085 0.00238 0.98377 1.00000
  Rh3 Rh 0.60399 0.53226 0.24129 1.00000
  Rh4 Rh 0.39601 0.46774 0.75871 1.00000
  Rh5 Rh 0.96805 0.81950 0.45838 1.00000
  Rh6 Rh 0.03195 0.18050 0.54162 1.00000
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