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ScSb2Br

Alexandria ALEX

Alex-ID: agm003918878 · Space group: Immm (#71)

Basic Information

Formula
ScSb2Br
Alex-ID
agm003918878
Elements
3
Sites
4
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
106.34
ų
Cell a
7.0261
Å
Cell b
7.0261
Å
Cell c
7.0261
Å
α angle
152.18
°
β angle
138.72
°
γ angle
50.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSb2Br
Br
1.00 · 25.0%
Sb
2.00 · 50.0%
Sc
1.00 · 25.0%

Energy & Stability

Energy above hull
0.4432
eV/atom
Formation energy
-0.4432
eV/atom
Corrected total energy
-18.0221
eV
Raw total energy
-18.0221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
2.1988
Total magnetisation
0.2116
μB

Additional Information

Prototype ID

ABC2_6853_spg71

Decomposition

ScSb Sb ScBr3

Computed at

2023-03-02 15:39:54.931347

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: agm003918878).

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 agm003918878
data_agm003918878
_cell_length_a     7.02615
_cell_length_b     7.02615
_cell_length_c     7.02615
_cell_angle_alpha  152.17701
_cell_angle_beta   138.72024
_cell_angle_gamma  50.51387
_cell_volume       106.34092
_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
  Br1 Br 0.25000 0.75000 0.50000 1.00000
  Sb1 Sb 0.96079 0.96079 0.00000 1.00000
  Sb2 Sb 0.53921 0.53921 1.00000 1.00000
  Sc1 Sc 0.75000 0.25000 0.50000 1.00000
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