Navigation

HEAS Data Platform · Materials Science Database

YbGdS3

Alexandria ALEX

Alex-ID: agm005285658 · Space group: Pnma (#62)

Basic Information

Formula
YbGdS3
Alex-ID
agm005285658
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
443.43
ų
Cell a
3.9518
Å
Cell b
7.4371
Å
Cell c
15.0878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbGdS3
Yb
4.00 · 20.0%
Gd
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-2.2301
eV/atom
Corrected total energy
-156.5592
eV
Raw total energy
-148.5976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
49.0387
Total magnetisation
-24.9235
μB

Additional Information

Prototype ID

ABC3_590_spg62

Decomposition

Gd10S19 YbS2 YbS

Computed at

2023-05-08 16:55:40.697247

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: agm005285658).

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 agm005285658
data_agm005285658
_cell_length_a     3.95176
_cell_length_b     7.43715
_cell_length_c     15.08780
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       443.42744
_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
  Yb1 Yb 0.25000 0.62429 0.28526 1.00000
  Yb2 Yb 0.25000 0.12429 0.21474 1.00000
  Yb3 Yb 0.75000 0.37571 0.71474 1.00000
  Yb4 Yb 0.75000 0.87571 0.78526 1.00000
  Gd1 Gd 0.25000 0.26234 0.96048 1.00000
  Gd2 Gd 0.25000 0.76234 0.53952 1.00000
  Gd3 Gd 0.75000 0.73766 0.03952 1.00000
  Gd4 Gd 0.75000 0.23766 0.46048 1.00000
  S1 S 0.25000 0.51491 0.10246 1.00000
  S2 S 0.25000 0.01491 0.39754 1.00000
  S3 S 0.75000 0.48509 0.89754 1.00000
  S4 S 0.75000 0.98509 0.60246 1.00000
  S5 S 0.25000 0.65423 0.72009 1.00000
  S6 S 0.25000 0.15423 0.77991 1.00000
  S7 S 0.75000 0.34577 0.27991 1.00000
  S8 S 0.75000 0.84577 0.22009 1.00000
  S9 S 0.25000 0.87600 0.92833 1.00000
  S10 S 0.25000 0.37600 0.57167 1.00000
  S11 S 0.75000 0.12400 0.07167 1.00000
  S12 S 0.75000 0.62400 0.42833 1.00000
Get direct link