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Ga12SiH4

Alexandria ALEX

Alex-ID: agm099656774 · Space group: P1 (#1)

Basic Information

Formula
Ga12SiH4
Alex-ID
agm099656774
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
299.74
ų
Cell a
4.4368
Å
Cell b
9.0800
Å
Cell c
7.4431
Å
α angle
91.50
°
β angle
89.80
°
γ angle
90.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga12SiH4
Ga
12.00 · 70.6%
Si
1.00 · 5.9%
H
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1803
eV/atom
Formation energy
0.1522
eV/atom
Corrected total energy
-52.1463
eV
Raw total energy
-52.1463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1113
eV
DOS at Fermi level
3.5450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

SiH4 Ga

Computed at

2025-04-15 15:34:26

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: agm099656774).

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 agm099656774
data_agm099656774
_cell_length_a     4.43679
_cell_length_b     9.08004
_cell_length_c     7.44312
_cell_angle_alpha  91.49686
_cell_angle_beta   89.80458
_cell_angle_gamma  90.51453
_cell_volume       299.73958
_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 0.60857 0.06632 0.90801 1.00000
  Ga2 Ga 0.49593 0.09895 0.25467 1.00000
  Ga3 Ga 0.48680 0.47590 0.67179 1.00000
  Ga4 Ga 0.51139 0.53964 0.32278 1.00000
  Ga5 Ga 0.50636 0.82053 0.11273 1.00000
  Ga6 Ga 0.39625 0.87700 0.47049 1.00000
  Ga7 Ga 0.47856 0.38646 0.01059 1.00000
  Ga8 Ga 0.46904 0.16863 0.60512 1.00000
  Ga9 Ga 0.00654 0.79902 0.88758 1.00000
  Ga10 Ga 0.00496 0.68950 0.24756 1.00000
  Ga11 Ga 0.98075 0.32976 0.60196 1.00000
  Ga12 Ga 0.00125 0.22197 0.21195 1.00000
  Si1 Si 0.50692 0.74131 0.74289 1.00000
  H1 H 0.98638 0.99320 0.89041 1.00000
  H2 H 0.01284 0.84170 0.41453 1.00000
  H3 H 0.05742 0.33313 0.02972 1.00000
  H4 H 0.99006 0.36699 0.36722 1.00000
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