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ScBr8

Alexandria ALEX

Alex-ID: agm005503735 · Space group: I4/mmm (#139)

Basic Information

Formula
ScBr8
Alex-ID
agm005503735
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
353.10
ų
Cell a
8.8525
Å
Cell b
8.8525
Å
Cell c
8.8525
Å
α angle
94.35
°
β angle
94.35
°
γ angle
148.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScBr8
Sc
1.00 · 11.1%
Br
8.00 · 88.9%

Energy & Stability

Energy above hull
0.5129
eV/atom
Formation energy
-0.2506
eV/atom
Corrected total energy
-21.9701
eV
Raw total energy
-21.9701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_32_spg139

Decomposition

ScBr3 Br

Computed at

2023-03-19 15:11:02.978358

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: agm005503735).

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 agm005503735
data_agm005503735
_cell_length_a     8.85247
_cell_length_b     8.85247
_cell_length_c     8.85247
_cell_angle_alpha  94.34883
_cell_angle_beta   94.34883
_cell_angle_gamma  148.03190
_cell_volume       353.09588
_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 0.00000 0.00000 1.00000
  Br1 Br 0.35366 0.64634 0.00000 1.00000
  Br2 Br 0.64634 0.35366 0.00000 1.00000
  Br3 Br 0.00000 0.21900 0.21900 1.00000
  Br4 Br 0.64634 0.64634 0.29268 1.00000
  Br5 Br 0.21900 0.00000 0.21900 1.00000
  Br6 Br 0.35366 0.35366 0.70732 1.00000
  Br7 Br 0.00000 0.78100 0.78100 1.00000
  Br8 Br 0.78100 0.00000 0.78100 1.00000
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