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PmReMo

Alexandria ALEX

Alex-ID: agm005697755 · 空间群: Imma (#74)

基础信息

化学式
PmReMo
Alex-ID
agm005697755
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
119.78
ų
晶胞参数 a
5.4844
Å
晶胞参数 b
5.5288
Å
晶胞参数 c
5.5288
Å
α 角
60.86
°
β 角
60.27
°
γ 角
60.27
°

组成

元素组成(原子分数)
组成信息
化学式
PmReMo
Pm
2.00 · 33.3%
Re
2.00 · 33.3%
Mo
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0719
eV/atom
形成能
0.0665
eV/atom
校正后总能量
-55.6605
eV
原始总能量
-55.6605
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0117
eV
费米能级态密度
4.4231
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_63_spg74

分解产物

ReMo3 Re24Mo5 Pm

计算时间

2023-06-17 20:47:15.918668

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: agm005697755).

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 agm005697755
data_agm005697755
_cell_length_a     5.48437
_cell_length_b     5.52884
_cell_length_c     5.52884
_cell_angle_alpha  60.85692
_cell_angle_beta   60.26571
_cell_angle_gamma  60.26571
_cell_volume       119.77569
_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 0.87687 0.37313 0.37313 1.00000
  Pm2 Pm 0.12313 0.62687 0.62687 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
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