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Pm2ReH6Pd

Alexandria ALEX

Alex-ID: agm007304337 · 空间群: C2/m (#12)

基础信息

化学式
Pm2ReH6Pd
Alex-ID
agm007304337
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
118.89
ų
晶胞参数 a
4.8067
Å
晶胞参数 b
4.8053
Å
晶胞参数 c
5.8488
Å
α 角
89.45
°
β 角
90.67
°
γ 角
118.35
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2ReH6Pd
Pm
2.00 · 20.0%
Re
1.00 · 10.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0863
eV/atom
形成能
-0.4937
eV/atom
校正后总能量
-51.5172
eV
原始总能量
-51.5172
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0419
eV
费米能级态密度
3.3252
总磁矩
0.7218
μB

其他信息

原型 ID

ABC2D6_0_spg164

分解产物

PmH3 Pm2HPd6 PmH4Pd Re

计算时间

2024-03-26 06:33:07.310879

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: agm007304337).

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 agm007304337
data_agm007304337
_cell_length_a     4.80670
_cell_length_b     4.80532
_cell_length_c     5.84876
_cell_angle_alpha  89.45073
_cell_angle_beta   90.67311
_cell_angle_gamma  118.34577
_cell_volume       118.88600
_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 0.34027 0.66041 0.23272 1.00000
  Pm2 Pm 0.66072 0.33859 0.76807 1.00000
  Re1 Re 0.00051 0.99951 0.00039 1.00000
  H1 H 0.16231 0.38305 0.87870 1.00000
  H2 H 0.13604 0.86308 0.75517 1.00000
  H3 H 0.83869 0.61593 0.12210 1.00000
  H4 H 0.38484 0.16214 0.12187 1.00000
  H5 H 0.86498 0.13593 0.24561 1.00000
  H6 H 0.61614 0.83685 0.87891 1.00000
  Pd1 Pd 0.00046 0.99954 0.50041 1.00000
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