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Tb2Ho2S5

Alexandria ALEX

Alex-ID: agm009509906 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ho2S5
Alex-ID
agm009509906
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.55
ų
Cell a
6.8024
Å
Cell b
6.8024
Å
Cell c
9.6418
Å
α angle
61.12
°
β angle
61.12
°
γ angle
33.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho2S5
Tb
2.00 · 22.2%
Ho
2.00 · 22.2%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-2.4290
eV/atom
Corrected total energy
-60.9199
eV
Raw total energy
-57.6026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
2.9651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

Tb2(HoS2)3 Ho3S4 Tb5S6

Computed at

2024-04-24 10:14:24.608493

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: agm009509906).

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 agm009509906
data_agm009509906
_cell_length_a     6.80238
_cell_length_b     6.80238
_cell_length_c     9.64181
_cell_angle_alpha  61.12462
_cell_angle_beta   61.12462
_cell_angle_gamma  33.48392
_cell_volume       212.55319
_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 0.59688 0.59688 0.60498 1.00000
  Tb2 Tb 0.40312 0.40312 0.39502 1.00000
  Ho1 Ho 0.79343 0.79343 0.80470 1.00000
  Ho2 Ho 0.20657 0.20657 0.19530 1.00000
  S1 S 0.60778 0.60778 0.10530 1.00000
  S2 S 0.39222 0.39222 0.89470 1.00000
  S3 S 0.80124 0.80124 0.29913 1.00000
  S4 S 0.19876 0.19876 0.70087 1.00000
  S5 S 0.00000 0.00000 0.50000 1.00000
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