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Sc12In4Br

Alexandria ALEX

Alex-ID: agm099577976 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sc12In4Br
Alex-ID
agm099577976
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
396.05
ų
Cell a
9.0958
Å
Cell b
9.0958
Å
Cell c
4.7871
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc12In4Br
Sc
12.00 · 70.6%
In
4.00 · 23.5%
Br
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1293
eV/atom
Formation energy
-0.2819
eV/atom
Corrected total energy
-93.5215
eV
Raw total energy
-93.5215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5594
Total magnetisation
1.0704
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Sc3In Sc2Br3 Sc2In

Computed at

2025-04-21 06:50:59

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: agm099577976).

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 agm099577976
data_agm099577976
_cell_length_a     9.09581
_cell_length_b     9.09581
_cell_length_c     4.78708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       396.05261
_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 0.00000 0.71586 0.50000 1.00000
  Sc2 Sc 0.50000 0.74204 0.50000 1.00000
  Sc3 Sc 0.00000 0.28414 0.50000 1.00000
  Sc4 Sc 0.50000 0.25796 0.50000 1.00000
  Sc5 Sc 0.71586 0.00000 0.50000 1.00000
  Sc6 Sc 0.28414 0.00000 0.50000 1.00000
  Sc7 Sc 0.74204 0.50000 0.50000 1.00000
  Sc8 Sc 0.25796 0.50000 0.50000 1.00000
  Sc9 Sc 0.00000 0.00000 0.00000 1.00000
  Sc10 Sc 0.50000 0.00000 0.00000 1.00000
  Sc11 Sc 0.00000 0.50000 0.00000 1.00000
  Sc12 Sc 0.50000 0.50000 0.00000 1.00000
  In1 In 0.74992 0.74992 0.00000 1.00000
  In2 In 0.25008 0.74992 0.00000 1.00000
  In3 In 0.74992 0.25008 0.00000 1.00000
  In4 In 0.25008 0.25008 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.50000 1.00000
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