Navigation

HEAS Data Platform · Materials Science Database

YErS

Alexandria ALEX

Alex-ID: agm005657934 · Space group: Pnma (#62)

Basic Information

Formula
YErS
Alex-ID
agm005657934
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
307.47
ų
Cell a
3.7805
Å
Cell b
6.5919
Å
Cell c
12.3380
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YErS
Y
4.00 · 33.3%
Er
4.00 · 33.3%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-1.4930
eV/atom
Corrected total energy
-78.5289
eV
Raw total energy
-75.8750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0727
eV
DOS at Fermi level
9.1334
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

ABC_138_spg62

Decomposition

Y4ErS5 Y6S5 Er

Computed at

2023-06-18 12:38:01.670007

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: agm005657934).

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 agm005657934
data_agm005657934
_cell_length_a     3.78047
_cell_length_b     6.59185
_cell_length_c     12.33797
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.46570
_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 0.75000 0.07872 0.74829 1.00000
  Y2 Y 0.75000 0.42128 0.24829 1.00000
  Y3 Y 0.25000 0.92128 0.25171 1.00000
  Y4 Y 0.25000 0.57872 0.75171 1.00000
  Er1 Er 0.25000 0.24146 0.49514 1.00000
  Er2 Er 0.25000 0.25854 0.99514 1.00000
  Er3 Er 0.75000 0.75854 0.50486 1.00000
  Er4 Er 0.75000 0.74146 0.00486 1.00000
  S1 S 0.75000 0.08718 0.12061 1.00000
  S2 S 0.75000 0.41282 0.62061 1.00000
  S3 S 0.25000 0.91282 0.87939 1.00000
  S4 S 0.25000 0.58718 0.37939 1.00000
Get direct link