Navigation

HEAS Data Platform · Materials Science Database

Tb3(ErS2)2

Alexandria ALEX

Alex-ID: agm005693777 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb3(ErS2)2
Alex-ID
agm005693777
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
204.29
ų
Cell a
3.8441
Å
Cell b
3.8441
Å
Cell c
15.9631
Å
α angle
90.01
°
β angle
89.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(ErS2)2
Tb
3.00 · 33.3%
Er
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-2.0424
eV/atom
Corrected total energy
-57.9138
eV
Raw total energy
-55.2600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.9534
Total magnetisation
0.0098
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Tb4ErS5 Tb2Er3S5 Er

Computed at

2023-06-30 22:04:02.689583

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: agm005693777).

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 agm005693777
data_agm005693777
_cell_length_a     3.84414
_cell_length_b     3.84414
_cell_length_c     15.96309
_cell_angle_alpha  90.00888
_cell_angle_beta   89.99110
_cell_angle_gamma  120.00102
_cell_volume       204.28708
_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 0.66644 0.33356 0.40926 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.33356 0.66644 0.59074 1.00000
  Er1 Er 0.66691 0.33309 0.79514 1.00000
  Er2 Er 0.33309 0.66691 0.20486 1.00000
  S1 S 0.33346 0.66654 0.89541 1.00000
  S2 S 0.99974 0.00026 0.30259 1.00000
  S3 S 0.00026 0.99974 0.69741 1.00000
  S4 S 0.66654 0.33346 0.10459 1.00000
Get direct link