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ScBr5

Alexandria ALEX

Alex-ID: agm005456432 · Space group: Cm (#8)

Basic Information

Formula
ScBr5
Alex-ID
agm005456432
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
197.03
ų
Cell a
8.1239
Å
Cell b
8.1239
Å
Cell c
8.6072
Å
α angle
53.22
°
β angle
53.22
°
γ angle
26.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScBr5
Sc
1.00 · 16.7%
Br
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2558
eV/atom
Formation energy
-0.8894
eV/atom
Corrected total energy
-20.0323
eV
Raw total energy
-20.0323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
2.2126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_221_spg8

Decomposition

ScBr3 Br

Computed at

2023-03-21 20:32:09.370451

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: agm005456432).

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 agm005456432
data_agm005456432
_cell_length_a     8.12391
_cell_length_b     8.12391
_cell_length_c     8.60725
_cell_angle_alpha  53.21941
_cell_angle_beta   53.21941
_cell_angle_gamma  26.08412
_cell_volume       197.02752
_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 0.34593 0.34593 0.96485 1.00000
  Br1 Br 0.96406 0.96406 0.01667 1.00000
  Br2 Br 0.29381 0.29381 0.35604 1.00000
  Br3 Br 0.62993 0.62993 0.67130 1.00000
  Br4 Br 0.68770 0.68770 0.14626 1.00000
  Br5 Br 0.91191 0.91191 0.67821 1.00000
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