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ScHBr3

Alexandria ALEX

Alex-ID: agm005754477 · Space group: C2/m (#12)

Basic Information

Formula
ScHBr3
Alex-ID
agm005754477
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.16
ų
Cell a
3.9012
Å
Cell b
7.5823
Å
Cell c
10.9192
Å
α angle
74.65
°
β angle
89.99
°
γ angle
75.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScHBr3
Sc
2.00 · 20.0%
H
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4982
eV/atom
Formation energy
-0.8894
eV/atom
Corrected total energy
-38.0734
eV
Raw total energy
-38.0734
eV

Electronic Structure

Indirect band gap
2.0723
eV
Direct band gap
2.0784
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9813
μB

Additional Information

Prototype ID

ABC3_6019_spg12

Decomposition

ScH2Br3 ScBr3

Computed at

2023-07-07 17:25:16.206997

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: agm005754477).

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 agm005754477
data_agm005754477
_cell_length_a     3.90119
_cell_length_b     7.58233
_cell_length_c     10.91921
_cell_angle_alpha  74.64831
_cell_angle_beta   89.99483
_cell_angle_gamma  75.07772
_cell_volume       300.15847
_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 0.09363 0.38144 0.70849 1.00000
  Sc2 Sc 0.59497 0.37908 0.35063 1.00000
  H1 H 0.81551 0.93561 0.15999 1.00000
  H2 H 0.87069 0.82585 0.89899 1.00000
  Br1 Br 0.21482 0.13966 0.33419 1.00000
  Br2 Br 0.49272 0.58367 0.13499 1.00000
  Br3 Br 0.19622 0.17674 0.92408 1.00000
  Br4 Br 0.69603 0.17710 0.62368 1.00000
  Br5 Br 0.47379 0.62090 0.72493 1.00000
  Br6 Br 0.99268 0.58349 0.43544 1.00000
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