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LaH4Pd

Alexandria ALEX

Alex-ID: agm006575889 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
LaH4Pd
Alex-ID
agm006575889
元素数
3
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
197.16
ų
晶胞参数 a
6.5083
Å
晶胞参数 b
6.5083
Å
晶胞参数 c
6.5083
Å
α 角
60.50
°
β 角
60.50
°
γ 角
60.50
°

组成

元素组成（原子分数）
组成信息
化学式
LaH4Pd
La
3.00 · 16.7%
H
12.00 · 66.7%
Pd
3.00 · 16.7%

能量与稳定性

凸包上方能量
0.1955
eV/atom
形成能
-0.3911
eV/atom
校正后总能量
-76.2766
eV
原始总能量
-76.2766
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
6.1607
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_4196_spg166

分解产物

LaH4Pd

计算时间

2024-02-27 18:27:26.479453

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: agm006575889).

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 agm006575889
data_agm006575889
_cell_length_a     6.50834
_cell_length_b     6.50834
_cell_length_c     6.50834
_cell_angle_alpha  60.50340
_cell_angle_beta   60.50340
_cell_angle_gamma  60.50340
_cell_volume       197.15551
_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 0.39224 0.39224 0.39224 1.00000
  La2 La 0.60776 0.60776 0.60776 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  H1 H 0.72006 0.13523 0.72006 1.00000
  H2 H 0.14387 0.55558 0.14387 1.00000
  H3 H 0.55558 0.14387 0.14387 1.00000
  H4 H 0.13523 0.72006 0.72006 1.00000
  H5 H 0.14387 0.14387 0.55558 1.00000
  H6 H 0.72006 0.72006 0.13523 1.00000
  H7 H 0.27994 0.86477 0.27994 1.00000
  H8 H 0.85613 0.44442 0.85613 1.00000
  H9 H 0.44442 0.85613 0.85613 1.00000
  H10 H 0.86477 0.27994 0.27994 1.00000
  H11 H 0.85613 0.85613 0.44442 1.00000
  H12 H 0.27994 0.27994 0.86477 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
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