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ScSe2

Alexandria ALEX

Alex-ID: agm005482815 · Space group: C2/m (#12)

Basic Information

Formula
ScSe2
Alex-ID
agm005482815
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.98
ų
Cell a
5.3052
Å
Cell b
5.3052
Å
Cell c
7.8322
Å
α angle
79.04
°
β angle
79.04
°
γ angle
40.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSe2
Sc
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1552
eV/atom
Formation energy
-1.2697
eV/atom
Corrected total energy
-34.2438
eV
Raw total energy
-34.2438
eV

Electronic Structure

Indirect band gap
0.1802
eV
Direct band gap
0.2498
eV
DOS at Fermi level
0.4131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1900_spg2

Decomposition

Sc2Se3 Se

Computed at

2023-03-21 20:59:57.301526

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: agm005482815).

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 agm005482815
data_agm005482815
_cell_length_a     5.30519
_cell_length_b     5.30519
_cell_length_c     7.83222
_cell_angle_alpha  79.04432
_cell_angle_beta   79.04432
_cell_angle_gamma  40.07328
_cell_volume       138.97686
_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 0.06433 0.06433 0.17232 1.00000
  Sc2 Sc 0.93567 0.93567 0.82768 1.00000
  Se1 Se 0.38670 0.38670 0.59206 1.00000
  Se2 Se 0.64638 0.64638 0.88527 1.00000
  Se3 Se 0.35362 0.35362 0.11473 1.00000
  Se4 Se 0.61330 0.61330 0.40794 1.00000
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