Navigation

HEAS Data Platform · Materials Science Database

ScBr2

Alexandria ALEX

Alex-ID: agm005456435 · Space group: Fd-3m (#227)

Basic Information

Formula
ScBr2
Alex-ID
agm005456435
Elements
2
Sites
6
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
171.81
ų
Cell a
6.2400
Å
Cell b
6.2400
Å
Cell c
6.2400
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScBr2
Sc
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
1.7978
eV/atom
Formation energy
0.2451
eV/atom
Corrected total energy
-17.8842
eV
Raw total energy
-17.8842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
11.4645
Total magnetisation
3.5614
μB

Additional Information

Prototype ID

AB2_1_spg227

Decomposition

Sc2Br3 ScBr3

Computed at

2023-03-21 20:17:22.126364

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: agm005456435).

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 agm005456435
data_agm005456435
_cell_length_a     6.24003
_cell_length_b     6.24003
_cell_length_c     6.24003
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       171.80898
_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 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.75000 0.75000 0.75000 1.00000
  Br1 Br 0.62500 0.12500 0.12500 1.00000
  Br2 Br 0.12500 0.62500 0.12500 1.00000
  Br3 Br 0.12500 0.12500 0.62500 1.00000
  Br4 Br 0.12500 0.12500 0.12500 1.00000
Get direct link