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ScGaBr

Alexandria ALEX

Alex-ID: agm002016596 · Space group: R-3m (#166)

Basic Information

Formula
ScGaBr
Alex-ID
agm002016596
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
149.45
ų
Cell a
3.9828
Å
Cell b
3.9830
Å
Cell c
11.1056
Å
α angle
80.02
°
β angle
79.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScGaBr
Sc
2.00 · 33.3%
Ga
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-1.0562
eV/atom
Corrected total energy
-28.4044
eV
Raw total energy
-28.4044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5844
eV
DOS at Fermi level
1.6718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_317_spg166

Decomposition

ScGa Sc3Ga5 ScBr3

Computed at

2021-11-13 04:05:52.516758

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: agm002016596).

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 agm002016596
data_agm002016596
_cell_length_a     3.98283
_cell_length_b     3.98297
_cell_length_c     11.10559
_cell_angle_alpha  80.01704
_cell_angle_beta   79.90608
_cell_angle_gamma  60.00116
_cell_volume       149.44977
_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 0.05924 0.55725 0.32009 1.00000
  Sc2 Sc 0.94076 0.44275 0.67991 1.00000
  Ga1 Ga 0.34519 0.84479 0.46405 1.00000
  Ga2 Ga 0.65481 0.15521 0.53595 1.00000
  Br1 Br 0.22443 0.72801 0.83076 1.00000
  Br2 Br 0.77557 0.27199 0.16924 1.00000
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