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LaGa(H4Pt)2

Alexandria ALEX

Alex-ID: agm007606504 · 空间群: P1 (#1)

基础信息

化学式
LaGa(H4Pt)2
Alex-ID
agm007606504
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
124.01
ų
晶胞参数 a
4.5719
Å
晶胞参数 b
4.8865
Å
晶胞参数 c
7.1147
Å
α 角
74.91
°
β 角
116.92
°
γ 角
118.80
°

组成

元素组成(原子分数)
组成信息
化学式
LaGa(H4Pt)2
La
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0702
eV/atom
形成能
-0.3686
eV/atom
校正后总能量
-50.4742
eV
原始总能量
-50.4742
eV

电子结构

间接带隙
0.5313
eV
直接带隙
0.8435
eV
费米能级态密度
-0.0312
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_327_spg155

分解产物

LaH6Pt H2 GaPt

计算时间

2025-04-28 18:37:24

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: agm007606504).

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 agm007606504
data_agm007606504
_cell_length_a     4.57194
_cell_length_b     4.88647
_cell_length_c     7.11467
_cell_angle_alpha  74.90634
_cell_angle_beta   116.91528
_cell_angle_gamma  118.80317
_cell_volume       124.01190
_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 0.98511 0.48692 0.50935 1.00000
  Ga1 Ga 0.84178 0.77643 0.98653 1.00000
  H1 H 0.37820 0.17451 0.52863 1.00000
  H2 H 0.49611 0.44903 0.82771 1.00000
  H3 H 0.54452 0.78723 0.44365 1.00000
  H4 H 0.91718 0.24961 0.86839 1.00000
  H5 H 0.41614 0.49409 0.17857 1.00000
  H6 H 0.02345 0.91439 0.70965 1.00000
  H7 H 0.49857 0.20230 0.18368 1.00000
  H8 H 0.93779 0.01625 0.28694 1.00000
  Pt1 Pt 0.46926 0.08990 0.78317 1.00000
  Pt2 Pt 0.49190 0.85934 0.19373 1.00000
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