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Ga2Si2H5

Alexandria ALEX

Alex-ID: agm007369022 · Space group: P-1 (#2)

Basic Information

Formula
Ga2Si2H5
Alex-ID
agm007369022
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
128.30
ų
Cell a
2.6954
Å
Cell b
6.2914
Å
Cell c
8.0002
Å
α angle
106.27
°
β angle
99.83
°
γ angle
86.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Si2H5
Ga
2.00 · 22.2%
Si
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2420
eV/atom
Formation energy
0.1756
eV/atom
Corrected total energy
-31.5234
eV
Raw total energy
-31.5234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_114_spg12

Decomposition

SiH4 Ga Si

Computed at

2024-02-09 06:05:08

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007369022).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007369022
data_agm007369022
_cell_length_a     2.69543
_cell_length_b     6.29139
_cell_length_c     8.00020
_cell_angle_alpha  106.27425
_cell_angle_beta   99.82569
_cell_angle_gamma  86.31033
_cell_volume       128.30130
_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 0.08961 0.14214 0.22598 1.00000
  Ga2 Ga 0.91035 0.85784 0.77394 1.00000
  Si1 Si 0.67068 0.79559 0.27518 1.00000
  Si2 Si 0.32932 0.20442 0.72483 1.00000
  H1 H 0.64414 0.56472 0.15360 1.00000
  H2 H 0.35591 0.43525 0.84648 1.00000
  H3 H 0.76995 0.77142 0.46207 1.00000
  H4 H 0.23006 0.22868 0.53796 1.00000
  H5 H 0.99998 0.99994 0.99997 1.00000
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