Navigation

HEAS Data Platform · Materials Science Database

ScGaH6

Alexandria ALEX

Alex-ID: agm076285587 · Space group: P1 (#1)

Basic Information

Formula
ScGaH6
Alex-ID
agm076285587
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
73.49
ų
Cell a
3.8508
Å
Cell b
5.5040
Å
Cell c
4.6426
Å
α angle
77.96
°
β angle
128.55
°
γ angle
107.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScGaH6
Sc
1.00 · 12.5%
Ga
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1630
eV/atom
Formation energy
-0.1570
eV/atom
Corrected total energy
-30.0553
eV
Raw total energy
-30.0553
eV

Electronic Structure

Indirect band gap
1.4282
eV
Direct band gap
2.4262
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1_spg225

Decomposition

GaH6 ScH3 Ga

Computed at

2025-06-26 04:44:36

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: agm076285587).

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 agm076285587
data_agm076285587
_cell_length_a     3.85080
_cell_length_b     5.50404
_cell_length_c     4.64255
_cell_angle_alpha  77.96108
_cell_angle_beta   128.54661
_cell_angle_gamma  107.16615
_cell_volume       73.48952
_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
  Sc1 Sc 0.50491 0.34394 0.54624 1.00000
  Ga1 Ga 0.26310 0.84352 0.99407 1.00000
  H1 H 0.74650 0.68367 0.79313 1.00000
  H2 H 0.87433 0.28971 0.08738 1.00000
  H3 H 0.26839 0.98239 0.65822 1.00000
  H4 H 0.61053 0.65918 0.24232 1.00000
  H5 H 0.12220 0.41409 0.66320 1.00000
  H6 H 0.36004 0.03350 0.26544 1.00000
Get direct link