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Sc3HBr7

Alexandria ALEX

Alex-ID: agm006445784 · Space group: P3m1 (#156)

Basic Information

Formula
Sc3HBr7
Alex-ID
agm006445784
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
330.94
ų
Cell a
7.4908
Å
Cell b
7.4908
Å
Cell c
6.8103
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3HBr7
Sc
3.00 · 27.3%
H
1.00 · 9.1%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-1.4649
eV/atom
Corrected total energy
-50.0586
eV
Raw total energy
-50.0586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5681
Total magnetisation
1.0563
μB

Additional Information

Prototype ID

AB3C7_126_spg156

Decomposition

ScHBr ScBr3

Computed at

2024-05-04 05:23:15.290541

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: agm006445784).

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 agm006445784
data_agm006445784
_cell_length_a     7.49075
_cell_length_b     7.49075
_cell_length_c     6.81028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       330.93791
_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 0.49319 0.98638 0.23117 1.00000
  Sc2 Sc 0.49319 0.50681 0.23117 1.00000
  Sc3 Sc 0.01362 0.50681 0.23117 1.00000
  H1 H 0.33333 0.66667 0.32482 1.00000
  Br1 Br 0.16746 0.33492 0.99776 1.00000
  Br2 Br 0.16746 0.83254 0.99776 1.00000
  Br3 Br 0.66667 0.33333 0.99902 1.00000
  Br4 Br 0.83191 0.66382 0.45809 1.00000
  Br5 Br 0.33618 0.16809 0.45809 1.00000
  Br6 Br 0.83191 0.16809 0.45809 1.00000
  Br7 Br 0.66508 0.83254 0.99776 1.00000
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