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ScSe8

Alexandria ALEX

Alex-ID: agm005503667 · Space group: I4/mmm (#139)

Basic Information

Formula
ScSe8
Alex-ID
agm005503667
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
255.68
ų
Cell a
6.9255
Å
Cell b
6.9255
Å
Cell c
6.9255
Å
α angle
109.20
°
β angle
109.20
°
γ angle
110.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSe8
Sc
1.00 · 11.1%
Se
8.00 · 88.9%

Energy & Stability

Energy above hull
0.4672
eV/atom
Formation energy
-0.0078
eV/atom
Corrected total energy
-34.3263
eV
Raw total energy
-34.3263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_6_spg139

Decomposition

Sc2Se3 Se

Computed at

2023-03-20 09:10:47.544062

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: agm005503667).

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 agm005503667
data_agm005503667
_cell_length_a     6.92546
_cell_length_b     6.92546
_cell_length_c     6.92546
_cell_angle_alpha  109.20326
_cell_angle_beta   109.20326
_cell_angle_gamma  110.00848
_cell_volume       255.67908
_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
  Se1 Se 0.65971 0.34029 0.00000 1.00000
  Se2 Se 0.34029 0.65971 0.00000 1.00000
  Se3 Se 0.00000 0.67583 0.67583 1.00000
  Se4 Se 0.34029 0.34029 0.68059 1.00000
  Se5 Se 0.67583 0.00000 0.67583 1.00000
  Se6 Se 0.65971 0.65971 0.31941 1.00000
  Se7 Se 0.00000 0.32417 0.32417 1.00000
  Se8 Se 0.32417 0.00000 0.32417 1.00000
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