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Ga3H12Ir

Alexandria ALEX

Alex-ID: agm079378942 · 空间群: P1 (#1)

基础信息

化学式
Ga3H12Ir
Alex-ID
agm079378942
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
202.52
ų
晶胞参数 a
7.5253
Å
晶胞参数 b
6.2534
Å
晶胞参数 c
6.3205
Å
α 角
101.24
°
β 角
117.41
°
γ 角
116.93
°

组成

元素组成(原子分数)
组成信息
化学式
Ga3H12Ir
Ga
3.00 · 18.8%
H
12.00 · 75.0%
Ir
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0683
eV/atom
形成能
-0.0268
eV/atom
校正后总能量
-57.2553
eV
原始总能量
-57.2553
eV

电子结构

间接带隙
2.1499
eV
直接带隙
2.3284
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C12_902_spg1

分解产物

Ga3Ir GaH9 GaH6Ir

计算时间

2025-05-28 16:37:47

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: agm079378942).

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 agm079378942
data_agm079378942
_cell_length_a     7.52529
_cell_length_b     6.25344
_cell_length_c     6.32049
_cell_angle_alpha  101.24326
_cell_angle_beta   117.41102
_cell_angle_gamma  116.93155
_cell_volume       202.51678
_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 0.65856 0.21190 0.46054 1.00000
  Ga2 Ga 0.56976 0.67247 0.10679 1.00000
  Ga3 Ga 0.19500 0.76668 0.55509 1.00000
  H1 H 0.84862 0.78353 0.22088 1.00000
  H2 H 0.30319 0.96934 0.16709 1.00000
  H3 H 0.42616 0.71592 0.85485 1.00000
  H4 H 0.50365 0.19239 0.98930 1.00000
  H5 H 0.10374 0.12830 0.12263 1.00000
  H6 H 0.61036 0.90082 0.36086 1.00000
  H7 H 0.08306 0.21281 0.02676 1.00000
  H8 H 0.21588 0.25707 0.79095 1.00000
  H9 H 0.68332 0.26899 0.72931 1.00000
  H10 H 0.90995 0.40461 0.48964 1.00000
  H11 H 0.05138 0.85925 0.75719 1.00000
  H12 H 0.53379 0.47939 0.33592 1.00000
  Ir1 Ir 0.30359 0.17653 0.03220 1.00000
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