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Pm8HPd5

Alexandria ALEX

Alex-ID: agm003681925 · 空间群: I-4 (#82)

基础信息

化学式
Pm8HPd5
Alex-ID
agm003681925
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
355.08
ų
晶胞参数 a
7.7323
Å
晶胞参数 b
7.7323
Å
晶胞参数 c
7.7323
Å
α 角
111.07
°
β 角
106.31
°
γ 角
111.07
°

组成

元素组成(原子分数)
组成信息
化学式
Pm8HPd5
Pm
8.00 · 57.1%
H
1.00 · 7.1%
Pd
5.00 · 35.7%

能量与稳定性

凸包上方能量
0.1113
eV/atom
形成能
-0.5646
eV/atom
校正后总能量
-75.1129
eV
原始总能量
-75.1129
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
12.6807
总磁矩
0.0001
μB

其他信息

原型 ID

AB5C8_67_spg82

分解产物

PmH2 Pm7Pd3 PmPd

计算时间

2022-04-10 10:01:09.063403

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: agm003681925).

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 agm003681925
data_agm003681925
_cell_length_a     7.73233
_cell_length_b     7.73233
_cell_length_c     7.73233
_cell_angle_alpha  111.07352
_cell_angle_beta   106.31206
_cell_angle_gamma  111.07352
_cell_volume       355.07830
_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 0.16020 0.74910 0.99794 1.00000
  Pm2 Pm 0.00206 0.16226 0.75116 1.00000
  Pm3 Pm 0.71292 0.23139 0.33760 1.00000
  Pm4 Pm 0.66240 0.37532 0.89379 1.00000
  Pm5 Pm 0.51847 0.62468 0.28708 1.00000
  Pm6 Pm 0.58890 0.83774 0.83980 1.00000
  Pm7 Pm 0.24884 0.25090 0.41110 1.00000
  Pm8 Pm 0.10621 0.76861 0.48153 1.00000
  H1 H 0.25000 0.50000 0.75000 1.00000
  Pd1 Pd 0.01209 0.35991 0.14554 1.00000
  Pd2 Pd 0.85446 0.86656 0.21437 1.00000
  Pd3 Pd 0.78563 0.64009 0.65219 1.00000
  Pd4 Pd 0.50000 0.00000 0.50000 1.00000
  Pd5 Pd 0.34781 0.13344 0.98791 1.00000
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