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Ga3H12Se

Alexandria ALEX

Alex-ID: agm006404153 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ga3H12Se
Alex-ID
agm006404153
Elements
3
Sites
32
Space group
P-1 (#2)
Crystal system
triclinic
Volume
418.67
ų
Cell a
10.4787
Å
Cell b
6.7356
Å
Cell c
6.3156
Å
α angle
81.73
°
β angle
101.54
°
γ angle
105.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3H12Se
Ga
6.00 · 18.8%
H
24.00 · 75.0%
Se
2.00 · 6.3%

Energy & Stability

Energy above hull
0.1483
eV/atom
Formation energy
0.0582
eV/atom
Corrected total energy
-101.0475
eV
Raw total energy
-101.0475
eV

Electronic Structure

Indirect band gap
0.7734
eV
Direct band gap
0.8833
eV
DOS at Fermi level
-0.0827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_361_spg2

Decomposition

GaH6 GaSe

Computed at

2024-01-30 10:51:49

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: agm006404153).

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 agm006404153
data_agm006404153
_cell_length_a     10.47866
_cell_length_b     6.73565
_cell_length_c     6.31565
_cell_angle_alpha  81.72959
_cell_angle_beta   101.54290
_cell_angle_gamma  105.63785
_cell_volume       418.66602
_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 0.83896 0.01425 0.11302 1.00000
  Ga2 Ga 0.74866 0.53260 0.06617 1.00000
  Ga3 Ga 0.55873 0.92526 0.37167 1.00000
  Ga4 Ga 0.44127 0.07474 0.62833 1.00000
  Ga5 Ga 0.25134 0.46740 0.93383 1.00000
  Ga6 Ga 0.16104 0.98575 0.88698 1.00000
  H1 H 0.98730 0.10126 0.23575 1.00000
  H2 H 0.14466 0.24405 0.86955 1.00000
  H3 H 0.72961 0.97593 0.27421 1.00000
  H4 H 0.79268 0.06386 0.86615 1.00000
  H5 H 0.44258 0.83748 0.58031 1.00000
  H6 H 0.60376 0.51883 0.09655 1.00000
  H7 H 0.92905 0.31541 0.51395 1.00000
  H8 H 0.83242 0.36703 0.14598 1.00000
  H9 H 0.66517 0.75204 0.59180 1.00000
  H10 H 0.46038 0.83061 0.16766 1.00000
  H11 H 0.88292 0.75208 0.69198 1.00000
  H12 H 0.07176 0.74689 0.37731 1.00000
  H13 H 0.92824 0.25311 0.62269 1.00000
  H14 H 0.11708 0.24792 0.30802 1.00000
  H15 H 0.53962 0.16939 0.83234 1.00000
  H16 H 0.33483 0.24796 0.40820 1.00000
  H17 H 0.16758 0.63297 0.85402 1.00000
  H18 H 0.07095 0.68459 0.48605 1.00000
  H19 H 0.39624 0.48117 0.90345 1.00000
  H20 H 0.55742 0.16252 0.41969 1.00000
  H21 H 0.27039 0.02407 0.72579 1.00000
  H22 H 0.20732 0.93614 0.13385 1.00000
  H23 H 0.85534 0.75595 0.13045 1.00000
  H24 H 0.01270 0.89874 0.76425 1.00000
  Se1 Se 0.75250 0.58157 0.65983 1.00000
  Se2 Se 0.24750 0.41843 0.34017 1.00000
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