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Sc(GaH2)4

Alexandria ALEX

Alex-ID: agm097655933 · Space group: Cm (#8)

Basic Information

Formula
Sc(GaH2)4
Alex-ID
agm097655933
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
148.45
ų
Cell a
5.1727
Å
Cell b
5.6873
Å
Cell c
5.6820
Å
α angle
116.80
°
β angle
85.06
°
γ angle
94.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(GaH2)4
Sc
1.00 · 7.7%
Ga
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1706
eV/atom
Formation energy
-0.0296
eV/atom
Corrected total energy
-44.7518
eV
Raw total energy
-44.7518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_825_spg8

Decomposition

GaH6 ScH3 Ga

Computed at

2025-04-29 23:34:37

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: agm097655933).

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 agm097655933
data_agm097655933
_cell_length_a     5.17268
_cell_length_b     5.68735
_cell_length_c     5.68200
_cell_angle_alpha  116.79875
_cell_angle_beta   85.05501
_cell_angle_gamma  94.84139
_cell_volume       148.45405
_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 0.56280 0.09197 0.90733 1.00000
  Ga1 Ga 0.02327 0.93114 0.06817 1.00000
  Ga2 Ga 0.00488 0.42521 0.56518 1.00000
  Ga3 Ga 0.03242 0.44996 0.07718 1.00000
  Ga4 Ga 0.03268 0.91551 0.54828 1.00000
  H1 H 0.60247 0.89009 0.11808 1.00000
  H2 H 0.59856 0.68191 0.68881 1.00000
  H3 H 0.44240 0.29265 0.30794 1.00000
  H4 H 0.36153 0.41943 0.99348 1.00000
  H5 H 0.43592 0.89311 0.11495 1.00000
  H6 H 0.44249 0.69142 0.71647 1.00000
  H7 H 0.59869 0.32003 0.31644 1.00000
  H8 H 0.36188 0.99758 0.57769 1.00000
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