Navigation

HEAS Data Platform · Materials Science Database

ScAgSeS

Alexandria ALEX

Alex-ID: agm005196467 · Space group: Cm (#8)

Basic Information

Formula
ScAgSeS
Alex-ID
agm005196467
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
84.21
ų
Cell a
3.8632
Å
Cell b
3.8113
Å
Cell c
6.6045
Å
α angle
89.58
°
β angle
95.27
°
γ angle
119.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAgSeS
Sc
1.00 · 25.0%
Ag
1.00 · 25.0%
Se
1.00 · 25.0%
S
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-1.3067
eV/atom
Corrected total energy
-22.0277
eV
Raw total energy
-21.3643
eV

Electronic Structure

Indirect band gap
0.7489
eV
Direct band gap
1.4599
eV
DOS at Fermi level
-0.0038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_114_spg8

Decomposition

Ag2Se Sc2Se3 Sc2S3

Computed at

2022-07-10 19:06:32.918357

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: agm005196467).

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 agm005196467
data_agm005196467
_cell_length_a     3.86316
_cell_length_b     3.81135
_cell_length_c     6.60454
_cell_angle_alpha  89.58001
_cell_angle_beta   95.27265
_cell_angle_gamma  119.48538
_cell_volume       84.21053
_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 0.25904 0.52804 0.87993 1.00000
  Ag1 Ag 0.11768 0.45517 0.36683 1.00000
  Se1 Se 0.54320 0.17243 0.63660 1.00000
  S1 S 0.95797 0.87516 0.08631 1.00000
Get direct link