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LaH8Pd2Pb

Alexandria ALEX

Alex-ID: agm007452829 · 空间群: C2 (#5)

基础信息

化学式
LaH8Pd2Pb
Alex-ID
agm007452829
元素数
4
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
132.70
ų
晶胞参数 a
4.8349
Å
晶胞参数 b
4.8349
Å
晶胞参数 c
7.5514
Å
α 角
61.82
°
β 角
118.18
°
γ 角
114.81
°

组成

元素组成(原子分数)
组成信息
化学式
LaH8Pd2Pb
La
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
0.1420
eV/atom
形成能
-0.2097
eV/atom
校正后总能量
-47.4555
eV
原始总能量
-47.4555
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
2.6320
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_45_spg166

分解产物

La(H3Pd)2 PdPb2 H6Pb LaH4Pd

计算时间

2025-05-28 04:07:11

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: agm007452829).

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 agm007452829
data_agm007452829
_cell_length_a     4.83486
_cell_length_b     4.83486
_cell_length_c     7.55136
_cell_angle_alpha  61.82301
_cell_angle_beta   118.17699
_cell_angle_gamma  114.80809
_cell_volume       132.69739
_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
  La1 La 0.11357 0.11357 0.00000 1.00000
  H1 H 0.67855 0.40538 0.21290 1.00000
  H2 H 0.75154 0.39938 0.61592 1.00000
  H3 H 0.40538 0.67855 0.78710 1.00000
  H4 H 0.39938 0.75154 0.38408 1.00000
  H5 H 0.58775 0.17262 0.93446 1.00000
  H6 H 0.61273 0.98163 0.07936 1.00000
  H7 H 0.98163 0.61273 0.92064 1.00000
  H8 H 0.17262 0.58775 0.06554 1.00000
  Pd1 Pd 0.58349 0.55273 0.69905 1.00000
  Pd2 Pd 0.55273 0.58349 0.30095 1.00000
  Pb1 Pb 0.07178 0.07178 0.50000 1.00000
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