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Sc(AlSe2)4

Alexandria ALEX

Alex-ID: agm062728293 · Space group: C2/m (#12)

Basic Information

Formula
Sc(AlSe2)4
Alex-ID
agm062728293
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.20
ų
Cell a
14.5021
Å
Cell b
14.5021
Å
Cell c
6.9155
Å
α angle
68.49
°
β angle
111.51
°
γ angle
165.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(AlSe2)4
Sc
1.00 · 7.7%
Al
4.00 · 30.8%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.9475
eV/atom
Corrected total energy
-61.5557
eV
Raw total energy
-61.5556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_678_spg12

Decomposition

ScAlSe3 Al2Se3 Se

Computed at

2025-02-26 18:28:25

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: agm062728293).

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 agm062728293
data_agm062728293
_cell_length_a     14.50209
_cell_length_b     14.50209
_cell_length_c     6.91555
_cell_angle_alpha  68.49484
_cell_angle_beta   111.50516
_cell_angle_gamma  165.28819
_cell_volume       343.20066
_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 0.50000 1.00000
  Al1 Al 0.78913 0.21087 0.43828 1.00000
  Al2 Al 0.39736 0.60264 0.42255 1.00000
  Al3 Al 0.60264 0.39736 0.57745 1.00000
  Al4 Al 0.21087 0.78913 0.56172 1.00000
  Se1 Se 0.69224 0.30776 0.77814 1.00000
  Se2 Se 0.07622 0.92378 0.33819 1.00000
  Se3 Se 0.92378 0.07622 0.66181 1.00000
  Se4 Se 0.30776 0.69224 0.22186 1.00000
  Se5 Se 0.30296 0.69704 0.70796 1.00000
  Se6 Se 0.55214 0.44786 0.78516 1.00000
  Se7 Se 0.69704 0.30296 0.29204 1.00000
  Se8 Se 0.44786 0.55214 0.21484 1.00000
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