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ScSe2

Alexandria ALEX

Alex-ID: agm002017277 · Space group: Cmcm (#63)

Basic Information

Formula
ScSe2
Alex-ID
agm002017277
Elements
2
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
261.12
ų
Cell a
6.5316
Å
Cell b
12.8524
Å
Cell c
3.8281
Å
α angle
90.00
°
β angle
125.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSe2
Sc
4.00 · 33.3%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1102
eV/atom
Formation energy
-1.3147
eV/atom
Corrected total energy
-69.0277
eV
Raw total energy
-69.0277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
2.4646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1677_spg38

Decomposition

Sc2Se3 Se

Computed at

2021-11-13 05:03:13.635114

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: agm002017277).

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 agm002017277
data_agm002017277
_cell_length_a     6.53160
_cell_length_b     12.85244
_cell_length_c     3.82814
_cell_angle_alpha  90.00000
_cell_angle_beta   125.65530
_cell_angle_gamma  90.00000
_cell_volume       261.11783
_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 0.75000 0.13780 0.75000 1.00000
  Sc2 Sc 0.25000 0.86220 0.25000 1.00000
  Sc3 Sc 0.75000 0.63780 0.25000 1.00000
  Sc4 Sc 0.25000 0.36220 0.75000 1.00000
  Se1 Se 0.75000 0.78311 0.75000 1.00000
  Se2 Se 0.25000 0.21689 0.25000 1.00000
  Se3 Se 0.75000 0.28311 0.25000 1.00000
  Se4 Se 0.25000 0.71689 0.75000 1.00000
  Se5 Se 0.00000 0.50000 0.00000 1.00000
  Se6 Se 0.50000 0.50000 0.50000 1.00000
  Se7 Se 0.00000 0.00000 0.50000 1.00000
  Se8 Se 0.50000 0.00000 0.00000 1.00000
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