Navigation

HEAS Data Platform · Materials Science Database

ScSiBr

Alexandria ALEX

Alex-ID: agm005677929 · Space group: R-3m (#166)

Basic Information

Formula
ScSiBr
Alex-ID
agm005677929
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
141.52
ų
Cell a
3.9215
Å
Cell b
3.9215
Å
Cell c
10.8616
Å
α angle
90.19
°
β angle
100.20
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSiBr
Sc
2.00 · 33.3%
Si
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-1.0551
eV/atom
Corrected total energy
-33.1856
eV
Raw total energy
-33.1856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
1.7920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_317_spg166

Decomposition

ScSi Si ScBr3

Computed at

2023-06-18 11:02:46.419814

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: agm005677929).

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 agm005677929
data_agm005677929
_cell_length_a     3.92149
_cell_length_b     3.92149
_cell_length_c     10.86160
_cell_angle_alpha  90.19060
_cell_angle_beta   100.20379
_cell_angle_gamma  120.00816
_cell_volume       141.52297
_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 0.89012 0.44345 0.33357 1.00000
  Sc2 Sc 0.10988 0.55655 0.66643 1.00000
  Si1 Si 0.32454 0.16213 0.48668 1.00000
  Si2 Si 0.67546 0.83787 0.51332 1.00000
  Br1 Br 0.54958 0.27792 0.82751 1.00000
  Br2 Br 0.45042 0.72208 0.17249 1.00000
Get direct link