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PmH8Pd2Pb

Alexandria ALEX

Alex-ID: agm007474687 · 空间群: C2/m (#12)

基础信息

化学式
PmH8Pd2Pb
Alex-ID
agm007474687
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
131.13
ų
晶胞参数 a
4.1897
Å
晶胞参数 b
4.5763
Å
晶胞参数 c
8.0562
Å
α 角
89.06
°
β 角
74.73
°
γ 角
62.47
°

组成

元素组成(原子分数)
组成信息
化学式
PmH8Pd2Pb
Pm
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%
Pb
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1317
eV/atom
形成能
-0.2027
eV/atom
校正后总能量
-47.1948
eV
原始总能量
-47.1948
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
0.7490
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_105_spg5

分解产物

H2Pd3Pb PmH4Pd H6Pb PdPb

计算时间

2025-05-27 08:45:07

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: agm007474687).

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 agm007474687
data_agm007474687
_cell_length_a     4.18970
_cell_length_b     4.57632
_cell_length_c     8.05618
_cell_angle_alpha  89.05503
_cell_angle_beta   74.72991
_cell_angle_gamma  62.46518
_cell_volume       131.12868
_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 0.00000 0.50000 0.50000 1.00000
  H1 H 0.66176 0.62323 0.05115 1.00000
  H2 H 0.31063 0.16620 0.21482 1.00000
  H3 H 0.33824 0.37677 0.94885 1.00000
  H4 H 0.68937 0.83380 0.78518 1.00000
  H5 H 0.34619 0.61375 0.69365 1.00000
  H6 H 0.65381 0.38625 0.30635 1.00000
  H7 H 0.67730 0.11680 0.52665 1.00000
  H8 H 0.32270 0.88320 0.47335 1.00000
  Pd1 Pd 0.51491 0.22690 0.74105 1.00000
  Pd2 Pd 0.48509 0.77310 0.25895 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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