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Tb2Er3S4

Alexandria ALEX

Alex-ID: agm005693766 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Tb2Er3S4
Alex-ID
agm005693766
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
202.78
ų
Cell a
3.8454
Å
Cell b
3.8454
Å
Cell c
15.8346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Er3S4
Tb
2.00 · 22.2%
Er
3.00 · 33.3%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-2.0446
eV/atom
Corrected total energy
-57.8647
eV
Raw total energy
-55.2108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9687
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Tb4ErS5 Tb2Er3S5 Er

Computed at

2023-07-03 12:19:28.372132

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: agm005693766).

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 agm005693766
data_agm005693766
_cell_length_a     3.84540
_cell_length_b     3.84540
_cell_length_c     15.83460
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       202.77839
_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 0.66667 0.33333 0.79382 1.00000
  Tb2 Tb 0.33333 0.66667 0.20618 1.00000
  Er1 Er 0.66667 0.33333 0.41084 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.33333 0.66667 0.58916 1.00000
  S1 S 0.33333 0.66667 0.89993 1.00000
  S2 S 0.00000 0.00000 0.30900 1.00000
  S3 S 0.00000 0.00000 0.69100 1.00000
  S4 S 0.66667 0.33333 0.10007 1.00000
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