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ReH6Pd

Alexandria ALEX

Alex-ID: agm076048587 · 空间群: Cm (#8)

基础信息

化学式
ReH6Pd
Alex-ID
agm076048587
元素数
3
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
53.38
ų
晶胞参数 a
4.2374
Å
晶胞参数 b
4.3979
Å
晶胞参数 c
4.2363
Å
α 角
58.14
°
β 角
57.38
°
γ 角
58.79
°

组成

元素组成(原子分数)
组成信息
化学式
ReH6Pd
Re
1.00 · 12.5%
H
6.00 · 75.0%
Pd
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.2451
eV/atom
形成能
0.1833
eV/atom
校正后总能量
-35.6134
eV
原始总能量
-35.6134
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
2.1464
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_4_spg166

分解产物

Re8H H4Pd H2

计算时间

2025-06-26 03:38:22

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: agm076048587).

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 agm076048587
data_agm076048587
_cell_length_a     4.23739
_cell_length_b     4.39787
_cell_length_c     4.23634
_cell_angle_alpha  58.14181
_cell_angle_beta   57.38074
_cell_angle_gamma  58.79378
_cell_volume       53.38155
_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
  Re1 Re 0.24249 0.26232 0.25805 1.00000
  H1 H 0.83501 0.65690 0.29419 1.00000
  H2 H 0.19972 0.28763 0.66847 1.00000
  H3 H 0.29640 0.66470 0.84290 1.00000
  H4 H 0.65259 0.30069 0.20907 1.00000
  H5 H 0.81890 0.18585 0.68061 1.00000
  H6 H 0.22225 0.87384 0.27797 1.00000
  Pd1 Pd 0.73264 0.76808 0.76874 1.00000
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