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Sc2GaH7

Alexandria ALEX

Alex-ID: agm006200966 · Space group: R-3m (#166)

Basic Information

Formula
Sc2GaH7
Alex-ID
agm006200966
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
105.17
ų
Cell a
4.8304
Å
Cell b
4.8303
Å
Cell c
5.9037
Å
α angle
114.11
°
β angle
65.86
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2GaH7
Sc
2.00 · 20.0%
H
7.00 · 70.0%
Ga
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3579
eV/atom
Formation energy
-0.1434
eV/atom
Corrected total energy
-39.8047
eV
Raw total energy
-39.8047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
3.3379
Total magnetisation
0.6036
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

GaH6 ScH3 Ga

Computed at

2023-12-05 00:43:00

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: agm006200966).

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 agm006200966
data_agm006200966
_cell_length_a     4.83039
_cell_length_b     4.83028
_cell_length_c     5.90373
_cell_angle_alpha  114.11451
_cell_angle_beta   65.86229
_cell_angle_gamma  119.99768
_cell_volume       105.17107
_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 0.35020 0.97877 0.86596 1.00000
  Sc2 Sc 0.59626 0.73265 0.12771 1.00000
  H1 H 0.09286 0.77574 0.17772 1.00000
  H2 H 0.85356 0.93571 0.81590 1.00000
  H3 H 0.39350 0.47574 0.81594 1.00000
  H4 H 0.09282 0.23583 0.17764 1.00000
  H5 H 0.47310 0.85570 0.49683 1.00000
  H6 H 0.55306 0.23586 0.17766 1.00000
  H7 H 0.85372 0.47570 0.81601 1.00000
  Ga1 Ga 0.97331 0.35569 0.99680 1.00000
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