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GaH6PtAu

Alexandria ALEX

Alex-ID: agm007664895 · 空间群: P1 (#1)

基础信息

化学式
GaH6PtAu
Alex-ID
agm007664895
元素数
4
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
106.41
ų
晶胞参数 a
5.1263
Å
晶胞参数 b
4.8841
Å
晶胞参数 c
5.3591
Å
α 角
95.78
°
β 角
86.65
°
γ 角
127.15
°

组成

元素组成(原子分数)
组成信息
化学式
GaH6PtAu
Ga
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%
Au
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1667
eV/atom
形成能
0.0016
eV/atom
校正后总能量
-31.8190
eV
原始总能量
-31.8190
eV

电子结构

间接带隙
0.6160
eV
直接带隙
1.8699
eV
费米能级态密度
-0.0059
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_169_spg1

分解产物

H6Au GaPt

计算时间

2024-02-08 03:32:05

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: agm007664895).

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 agm007664895
data_agm007664895
_cell_length_a     5.12629
_cell_length_b     4.88410
_cell_length_c     5.35915
_cell_angle_alpha  95.78008
_cell_angle_beta   86.64604
_cell_angle_gamma  127.14546
_cell_volume       106.41038
_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
  Ga1 Ga 0.37705 0.76780 0.49589 1.00000
  H1 H 0.93782 0.60260 0.50987 1.00000
  H2 H 0.45936 0.17315 0.68943 1.00000
  H3 H 0.21225 0.52562 0.88779 1.00000
  H4 H 0.92578 0.71440 0.93570 1.00000
  H5 H 0.72594 0.11098 0.98930 1.00000
  H6 H 0.90162 0.09011 0.60630 1.00000
  Pt1 Pt 0.85458 0.36016 0.75719 1.00000
  Au1 Au 0.60563 0.65513 0.12873 1.00000
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