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Sc(In3Se4)2

Alexandria ALEX

Alex-ID: agm003700514 · Space group: R-3 (#148)

Basic Information

Formula
Sc(In3Se4)2
Alex-ID
agm003700514
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
416.75
ų
Cell a
7.4748
Å
Cell b
7.4748
Å
Cell c
7.4748
Å
α angle
87.81
°
β angle
87.81
°
γ angle
87.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(In3Se4)2
Sc
1.00 · 6.7%
In
6.00 · 40.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
-0.5365
eV/atom
Corrected total energy
-58.9212
eV
Raw total energy
-58.9212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_124_spg148

Decomposition

InSe Sc2Se3 In2Se3

Computed at

2022-04-13 14:07:36.684232

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: agm003700514).

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 agm003700514
data_agm003700514
_cell_length_a     7.47481
_cell_length_b     7.47481
_cell_length_c     7.47481
_cell_angle_alpha  87.81095
_cell_angle_beta   87.81095
_cell_angle_gamma  87.81095
_cell_volume       416.74724
_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
  In1 In 0.61679 0.37641 0.89216 1.00000
  In2 In 0.37641 0.89216 0.61679 1.00000
  In3 In 0.89216 0.61679 0.37641 1.00000
  In4 In 0.38321 0.62359 0.10784 1.00000
  In5 In 0.62359 0.10784 0.38321 1.00000
  In6 In 0.10784 0.38321 0.62359 1.00000
  Se1 Se 0.66465 0.66465 0.66465 1.00000
  Se2 Se 0.33535 0.33535 0.33535 1.00000
  Se3 Se 0.69897 0.83396 0.14387 1.00000
  Se4 Se 0.83396 0.14387 0.69897 1.00000
  Se5 Se 0.14387 0.69897 0.83396 1.00000
  Se6 Se 0.30103 0.16604 0.85613 1.00000
  Se7 Se 0.16604 0.85613 0.30103 1.00000
  Se8 Se 0.85613 0.30103 0.16604 1.00000
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