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HEAS Data Platform · Materials Science Database

YEr2ScS6

Alexandria ALEX

Alex-ID: agm004957724 · Space group: R3 (#146)

Basic Information

Formula
YEr2ScS6
Alex-ID
agm004957724
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
241.29
ų
Cell a
6.7733
Å
Cell b
6.7733
Å
Cell c
7.2236
Å
α angle
62.04
°
β angle
62.04
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr2ScS6
Y
1.00 · 10.0%
Er
2.00 · 20.0%
Sc
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-2.4075
eV/atom
Corrected total energy
-70.7602
eV
Raw total energy
-66.7794
eV

Electronic Structure

Indirect band gap
2.1916
eV
Direct band gap
2.3778
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Y2S3 Er2S3 Sc2S3

Computed at

2022-08-03 02:03:17.878739

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: agm004957724).

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 agm004957724
data_agm004957724
_cell_length_a     6.77330
_cell_length_b     6.77326
_cell_length_c     7.22356
_cell_angle_alpha  62.03870
_cell_angle_beta   62.04035
_cell_angle_gamma  59.99411
_cell_volume       241.28819
_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 0.81565 0.81569 0.55296 1.00000
  Er1 Er 0.51811 0.51807 0.44580 1.00000
  Er2 Er 0.01515 0.01519 0.95454 1.00000
  Sc1 Sc 0.31977 0.31973 0.04067 1.00000
  S1 S 0.59862 0.21810 0.24962 1.00000
  S2 S 0.21802 0.93364 0.24963 1.00000
  S3 S 0.93368 0.59868 0.24965 1.00000
  S4 S 0.41444 0.70949 0.75743 1.00000
  S5 S 0.70954 0.11852 0.75747 1.00000
  S6 S 0.11861 0.41448 0.75744 1.00000
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