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ScSbSe

Alexandria ALEX

Alex-ID: agm002017315 · Space group: Cm (#8)

Basic Information

Formula
ScSbSe
Alex-ID
agm002017315
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
321.57
ų
Cell a
6.1865
Å
Cell b
3.9095
Å
Cell c
14.4418
Å
α angle
90.00
°
β angle
112.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSbSe
Sc
4.00 · 33.3%
Sb
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
-1.0325
eV/atom
Corrected total energy
-68.1681
eV
Raw total energy
-68.1681
eV

Electronic Structure

Indirect band gap
0.3109
eV
Direct band gap
0.5031
eV
DOS at Fermi level
0.1060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4820_spg8

Decomposition

Sc3Se4 ScSb Sb

Computed at

2021-11-13 05:00:52.593440

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: agm002017315).

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 agm002017315
data_agm002017315
_cell_length_a     6.18645
_cell_length_b     3.90951
_cell_length_c     14.44183
_cell_angle_alpha  90.00000
_cell_angle_beta   112.97965
_cell_angle_gamma  90.00000
_cell_volume       321.57153
_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 0.43103 0.00000 0.04931 1.00000
  Sc2 Sc 0.43103 0.50000 0.54931 1.00000
  Sc3 Sc 0.01049 0.00000 0.81349 1.00000
  Sc4 Sc 0.01049 0.50000 0.31349 1.00000
  Sb1 Sb 0.54783 0.00000 0.85895 1.00000
  Sb2 Sb 0.54783 0.50000 0.35895 1.00000
  Sb3 Sb 0.26069 0.00000 0.22112 1.00000
  Sb4 Sb 0.26069 0.50000 0.72112 1.00000
  Se1 Se 0.10438 0.00000 0.45527 1.00000
  Se2 Se 0.10438 0.50000 0.95527 1.00000
  Se3 Se 0.73950 0.00000 0.61996 1.00000
  Se4 Se 0.73950 0.50000 0.11996 1.00000
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