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HEAS Data Platform · Materials Science Database

YSc2S

Alexandria ALEX

Alex-ID: agm005772764 · Space group: Cmcm (#63)

Basic Information

Formula
YSc2S
Alex-ID
agm005772764
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
174.47
ų
Cell a
3.6710
Å
Cell b
5.8300
Å
Cell c
8.5891
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSc2S
Y
2.00 · 25.0%
Sc
4.00 · 50.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1340
eV/atom
Formation energy
-1.0288
eV/atom
Corrected total energy
-54.7379
eV
Raw total energy
-53.4110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.7404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_747_spg63

Decomposition

Y8S7 Sc6S5 Sc

Computed at

2023-07-13 15:37:01.610875

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: agm005772764).

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 agm005772764
data_agm005772764
_cell_length_a     3.67098
_cell_length_b     5.83000
_cell_length_c     8.58907
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.35042
_cell_volume       174.47381
_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
  Y1 Y 0.93709 0.87416 0.25000 1.00000
  Y2 Y 0.06291 0.12584 0.75000 1.00000
  Sc1 Sc 0.35600 0.71204 0.55032 1.00000
  Sc2 Sc 0.64400 0.28796 0.44968 1.00000
  Sc3 Sc 0.35600 0.71204 0.94968 1.00000
  Sc4 Sc 0.64400 0.28796 0.05032 1.00000
  S1 S 0.76300 0.52603 0.75000 1.00000
  S2 S 0.23700 0.47397 0.25000 1.00000
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