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Sc3Se

Alexandria ALEX

Alex-ID: agm005492910 · Space group: Cmcm (#63)

Basic Information

Formula
Sc3Se
Alex-ID
agm005492910
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
178.71
ų
Cell a
5.7521
Å
Cell b
5.7521
Å
Cell c
5.4489
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Se
Sc
6.00 · 75.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4027
eV/atom
Formation energy
-0.4093
eV/atom
Corrected total energy
-48.2451
eV
Raw total energy
-48.2450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.6845
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3_194_spg63

Decomposition

ScSe Sc

Computed at

2023-03-20 10:22:43.515737

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: agm005492910).

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 agm005492910
data_agm005492910
_cell_length_a     5.75208
_cell_length_b     5.75208
_cell_length_c     5.44890
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.58469
_cell_volume       178.70699
_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 0.02903 0.02903 0.75000 1.00000
  Sc2 Sc 0.97097 0.97097 0.25000 1.00000
  Sc3 Sc 0.84270 0.48405 0.75000 1.00000
  Sc4 Sc 0.15730 0.51595 0.25000 1.00000
  Sc5 Sc 0.48405 0.84270 0.75000 1.00000
  Sc6 Sc 0.51595 0.15730 0.25000 1.00000
  Se1 Se 0.63544 0.63544 0.25000 1.00000
  Se2 Se 0.36456 0.36456 0.75000 1.00000
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