Navigation

HEAS Data Platform · Materials Science Database

TbY(ErS2)4

Alexandria ALEX

Alex-ID: agm004918367 · Space group: R3m (#160)

Basic Information

Formula
TbY(ErS2)4
Alex-ID
agm004918367
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
362.75
ų
Cell a
7.9983
Å
Cell b
7.9983
Å
Cell c
8.0123
Å
α angle
60.06
°
β angle
60.06
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY(ErS2)4
Tb
1.00 · 7.1%
Y
1.00 · 7.1%
Er
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1512
eV/atom
Formation energy
-2.3083
eV/atom
Corrected total energy
-94.6832
eV
Raw total energy
-89.3755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3355
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Tb2(YS2)3 Er3S4 Er2S3 Tb5S6

Computed at

2022-07-02 17:11:20.091790

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: agm004918367).

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 agm004918367
data_agm004918367
_cell_length_a     7.99829
_cell_length_b     7.99829
_cell_length_c     8.01225
_cell_angle_alpha  60.05763
_cell_angle_beta   60.05763
_cell_angle_gamma  60.00000
_cell_volume       362.75368
_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
  Tb1 Tb 0.37446 0.37446 0.87661 1.00000
  Y1 Y 0.99982 0.99982 0.00053 1.00000
  Er1 Er 0.62531 0.62531 0.12406 1.00000
  Er2 Er 0.99975 0.50082 0.49969 1.00000
  Er3 Er 0.50082 0.99975 0.49969 1.00000
  Er4 Er 0.99975 0.99975 0.49969 1.00000
  S1 S 0.24355 0.77511 0.73779 1.00000
  S2 S 0.77511 0.24355 0.73779 1.00000
  S3 S 0.24355 0.24355 0.73779 1.00000
  S4 S 0.24063 0.24063 0.27811 1.00000
  S5 S 0.75516 0.22924 0.26044 1.00000
  S6 S 0.22924 0.75516 0.26044 1.00000
  S7 S 0.75516 0.75516 0.26044 1.00000
  S8 S 0.75769 0.75769 0.72692 1.00000
Get direct link