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Sc2Br

Alexandria ALEX

Alex-ID: agm005472926 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Br
Alex-ID
agm005472926
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.57
ų
Cell a
6.5513
Å
Cell b
6.5513
Å
Cell c
7.4849
Å
α angle
65.73
°
β angle
65.73
°
γ angle
30.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Br
Sc
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2188
eV/atom
Formation energy
-0.5705
eV/atom
Corrected total energy
-32.0949
eV
Raw total energy
-32.0949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1124
eV
DOS at Fermi level
5.0844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2533_spg12

Decomposition

Sc2Br3 Sc

Computed at

2023-03-21 19:42:17.746553

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: agm005472926).

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 agm005472926
data_agm005472926
_cell_length_a     6.55133
_cell_length_b     6.55133
_cell_length_c     7.48492
_cell_angle_alpha  65.72594
_cell_angle_beta   65.72594
_cell_angle_gamma  30.28212
_cell_volume       146.56857
_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 0.48065 0.48065 0.82139 1.00000
  Sc2 Sc 0.78975 0.78975 0.15800 1.00000
  Sc3 Sc 0.51935 0.51935 0.17861 1.00000
  Sc4 Sc 0.21025 0.21025 0.84200 1.00000
  Br1 Br 0.12937 0.12937 0.52206 1.00000
  Br2 Br 0.87063 0.87063 0.47794 1.00000
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