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Sc(S3Br)2

Alexandria ALEX

Alex-ID: agm005671114 · Space group: P-1 (#2)

Basic Information

Formula
Sc(S3Br)2
Alex-ID
agm005671114
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
257.98
ų
Cell a
4.0044
Å
Cell b
8.2276
Å
Cell c
8.7852
Å
α angle
116.55
°
β angle
93.20
°
γ angle
91.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(S3Br)2
Sc
1.00 · 11.1%
S
6.00 · 66.7%
Br
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-0.9202
eV/atom
Corrected total energy
-42.7237
eV
Raw total energy
-38.7429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
4.4993
Total magnetisation
0.0045
μB

Additional Information

Prototype ID

AB2C6_3188_spg12

Decomposition

ScSBr S8Br ScBr3

Computed at

2023-07-09 17:28:07.477551

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: agm005671114).

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 agm005671114
data_agm005671114
_cell_length_a     4.00444
_cell_length_b     8.22760
_cell_length_c     8.78517
_cell_angle_alpha  116.54819
_cell_angle_beta   93.19532
_cell_angle_gamma  91.89851
_cell_volume       257.97589
_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
  S1 S 0.89484 0.50004 0.27295 1.00000
  S2 S 0.10516 0.49996 0.72705 1.00000
  S3 S 0.87709 0.71461 0.70753 1.00000
  S4 S 0.89327 0.27500 0.53214 1.00000
  S5 S 0.10673 0.72500 0.46786 1.00000
  S6 S 0.12291 0.28539 0.29247 1.00000
  Br1 Br 0.49449 0.86247 0.11567 1.00000
  Br2 Br 0.50551 0.13753 0.88433 1.00000
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