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Sc3SeBr7

Alexandria ALEX

Alex-ID: agm005960656 · Space group: Cm (#8)

Basic Information

Formula
Sc3SeBr7
Alex-ID
agm005960656
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
359.80
ų
Cell a
7.7659
Å
Cell b
7.7664
Å
Cell c
7.9073
Å
α angle
75.91
°
β angle
60.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3SeBr7
Sc
3.00 · 27.3%
Se
1.00 · 9.1%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-1.6949
eV/atom
Corrected total energy
-52.8392
eV
Raw total energy
-52.8392
eV

Electronic Structure

Indirect band gap
2.4498
eV
Direct band gap
2.4498
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_23_spg8

Decomposition

ScSeBr ScBr3

Computed at

2023-08-12 11:08:52.308381

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: agm005960656).

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 agm005960656
data_agm005960656
_cell_length_a     7.76594
_cell_length_b     7.76638
_cell_length_c     7.90734
_cell_angle_alpha  75.91127
_cell_angle_beta   60.58980
_cell_angle_gamma  60.00187
_cell_volume       359.80001
_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 0.06063 0.26595 0.61278 1.00000
  Sc2 Sc 0.58021 0.74642 0.61261 1.00000
  Sc3 Sc 0.06076 0.74642 0.61261 1.00000
  Se1 Se 0.79099 0.58685 0.83118 1.00000
  Br1 Br 0.35096 0.91923 0.37885 1.00000
  Br2 Br 0.29014 0.59849 0.82123 1.00000
  Br3 Br 0.85291 0.90859 0.38558 1.00000
  Br4 Br 0.28972 0.08113 0.82202 1.00000
  Br5 Br 0.80713 0.08113 0.82202 1.00000
  Br6 Br 0.33738 0.42416 0.38496 1.00000
  Br7 Br 0.85350 0.42416 0.38496 1.00000
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