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Sc4Sb3Se

Alexandria ALEX

Alex-ID: agm006014134 · Space group: Cmmm (#65)

Basic Information

Formula
Sc4Sb3Se
Alex-ID
agm006014134
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
194.23
ų
Cell a
4.0954
Å
Cell b
7.0903
Å
Cell c
7.0903
Å
α angle
109.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Sb3Se
Sc
4.00 · 50.0%
Sb
3.00 · 37.5%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.1061
eV/atom
Corrected total energy
-50.0328
eV
Raw total energy
-50.0328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

ScSb ScSe

Computed at

2023-10-05 04:29:45.810837

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: agm006014134).

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 agm006014134
data_agm006014134
_cell_length_a     4.09537
_cell_length_b     7.09029
_cell_length_c     7.09029
_cell_angle_alpha  109.37059
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.22882
_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 0.24289 0.24289 1.00000
  Sc2 Sc 0.50000 0.75444 0.24556 1.00000
  Sc3 Sc 0.00000 0.75711 0.75711 1.00000
  Sc4 Sc 0.50000 0.24556 0.75444 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
  Sb3 Sb 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
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