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Sc3Br4Cl3

Alexandria ALEX

Alex-ID: agm008462995 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Sc3Br4Cl3
Alex-ID
agm008462995
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
478.21
ų
Cell a
8.5326
Å
Cell b
8.5326
Å
Cell c
8.5326
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Br4Cl3
Sc
6.00 · 30.0%
Br
8.00 · 40.0%
Cl
6.00 · 30.0%

Energy & Stability

Energy above hull
0.3074
eV/atom
Formation energy
-1.6527
eV/atom
Corrected total energy
-91.9494
eV
Raw total energy
-91.9494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4826
Total magnetisation
4.0149
μB

Additional Information

Prototype ID

A3B3C4_277_spg24

Decomposition

Sc2Cl3 ScBr3 ScCl3

Computed at

2024-05-28 15:48:59.010142

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: agm008462995).

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 agm008462995
data_agm008462995
_cell_length_a     8.53259
_cell_length_b     8.53259
_cell_length_c     8.53259
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       478.21283
_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 0.37500 0.62500 0.75000 1.00000
  Sc2 Sc 0.12500 0.87500 0.25000 1.00000
  Sc3 Sc 0.25000 0.12500 0.87500 1.00000
  Sc4 Sc 0.75000 0.37500 0.62500 1.00000
  Sc5 Sc 0.62500 0.75000 0.37500 1.00000
  Sc6 Sc 0.87500 0.25000 0.12500 1.00000
  Br1 Br 0.33444 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.33444 1.00000
  Br3 Br 0.16556 0.16556 0.16556 1.00000
  Br4 Br 0.83444 0.50000 0.00000 1.00000
  Br5 Br 0.00000 0.33444 0.50000 1.00000
  Br6 Br 0.50000 0.00000 0.83444 1.00000
  Br7 Br 0.00000 0.83444 0.50000 1.00000
  Br8 Br 0.66556 0.66556 0.66556 1.00000
  Cl1 Cl 0.87500 0.12500 0.75000 1.00000
  Cl2 Cl 0.62500 0.37500 0.25000 1.00000
  Cl3 Cl 0.25000 0.62500 0.37500 1.00000
  Cl4 Cl 0.75000 0.87500 0.12500 1.00000
  Cl5 Cl 0.12500 0.75000 0.87500 1.00000
  Cl6 Cl 0.37500 0.25000 0.62500 1.00000
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