Navigation

HEAS Data Platform · Materials Science Database

ScSeI

Alexandria ALEX

Alex-ID: agm002017307 · Space group: C2/m (#12)

Basic Information

Formula
ScSeI
Alex-ID
agm002017307
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.63
ų
Cell a
6.9928
Å
Cell b
4.0067
Å
Cell c
15.7707
Å
α angle
90.00
°
β angle
114.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSeI
Sc
4.00 · 33.3%
Se
4.00 · 33.3%
I
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-1.4792
eV/atom
Corrected total energy
-63.2390
eV
Raw total energy
-63.2390
eV

Electronic Structure

Indirect band gap
1.8071
eV
Direct band gap
2.0274
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4671_spg12

Decomposition

ScSeI

Computed at

2021-11-13 05:02:23.213803

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: agm002017307).

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 agm002017307
data_agm002017307
_cell_length_a     6.99279
_cell_length_b     4.00672
_cell_length_c     15.77073
_cell_angle_alpha  90.00000
_cell_angle_beta   114.01085
_cell_angle_gamma  90.00000
_cell_volume       403.63128
_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 0.22017 0.00000 0.25395 1.00000
  Sc2 Sc 0.77983 0.00000 0.74605 1.00000
  Sc3 Sc 0.22017 0.50000 0.75395 1.00000
  Sc4 Sc 0.77983 0.50000 0.24605 1.00000
  Se1 Se 0.81886 0.00000 0.14574 1.00000
  Se2 Se 0.18114 0.00000 0.85426 1.00000
  Se3 Se 0.81886 0.50000 0.64574 1.00000
  Se4 Se 0.18114 0.50000 0.35426 1.00000
  I1 I 0.69041 0.00000 0.36952 1.00000
  I2 I 0.30959 0.00000 0.63048 1.00000
  I3 I 0.69041 0.50000 0.86952 1.00000
  I4 I 0.30959 0.50000 0.13048 1.00000
Get direct link