Navigation

HEAS Data Platform · Materials Science Database

K3ScSe3

Alexandria ALEX

Alex-ID: agm014207374 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
K3ScSe3
Alex-ID
agm014207374
Elements
3
Sites
28
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
979.06
ų
Cell a
10.7712
Å
Cell b
10.7712
Å
Cell c
13.1756
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3ScSe3
K
12.00 · 42.9%
Sc
4.00 · 14.3%
Se
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-1.3880
eV/atom
Corrected total energy
-119.3040
eV
Raw total energy
-119.3040
eV

Electronic Structure

Indirect band gap
2.2987
eV
Direct band gap
2.2987
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_709_spg64

Decomposition

K3ScSe3

Computed at

2024-12-21 19:40:23

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: agm014207374).

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 agm014207374
data_agm014207374
_cell_length_a     10.77122
_cell_length_b     10.77122
_cell_length_c     13.17561
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.17218
_cell_volume       979.05665
_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
  K1 K 0.13713 0.13713 0.84017 1.00000
  K2 K 0.36287 0.36287 0.34017 1.00000
  K3 K 0.63713 0.63713 0.65983 1.00000
  K4 K 0.86287 0.86287 0.15983 1.00000
  K5 K 0.46702 0.83206 0.36719 1.00000
  K6 K 0.03298 0.66794 0.86719 1.00000
  K7 K 0.33206 0.96702 0.13281 1.00000
  K8 K 0.16794 0.53298 0.63281 1.00000
  K9 K 0.53298 0.16794 0.63281 1.00000
  K10 K 0.96702 0.33206 0.13281 1.00000
  K11 K 0.66794 0.03298 0.86719 1.00000
  K12 K 0.83206 0.46702 0.36719 1.00000
  Sc1 Sc 0.91302 0.08698 0.50000 1.00000
  Sc2 Sc 0.58698 0.41302 0.00000 1.00000
  Sc3 Sc 0.08698 0.91302 0.50000 1.00000
  Sc4 Sc 0.41302 0.58698 0.00000 1.00000
  Se1 Se 0.70399 0.70399 0.90639 1.00000
  Se2 Se 0.79601 0.79601 0.40639 1.00000
  Se3 Se 0.20399 0.20399 0.59361 1.00000
  Se4 Se 0.29601 0.29601 0.09361 1.00000
  Se5 Se 0.04085 0.35118 0.38242 1.00000
  Se6 Se 0.45915 0.14882 0.88242 1.00000
  Se7 Se 0.85118 0.54085 0.11758 1.00000
  Se8 Se 0.64882 0.95915 0.61758 1.00000
  Se9 Se 0.95915 0.64882 0.61758 1.00000
  Se10 Se 0.54085 0.85118 0.11758 1.00000
  Se11 Se 0.14882 0.45915 0.88242 1.00000
  Se12 Se 0.35118 0.04085 0.38242 1.00000
Get direct link