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Tb(HoS3)2

Alexandria ALEX

Alex-ID: agm097308419 · Space group: P1 (#1)

Basic Information

Formula
Tb(HoS3)2
Alex-ID
agm097308419
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
220.72
ų
Cell a
5.3029
Å
Cell b
4.9288
Å
Cell c
8.5146
Å
α angle
96.34
°
β angle
86.31
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(HoS3)2
Tb
1.00 · 11.1%
Ho
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2423
eV/atom
Formation energy
-1.9251
eV/atom
Corrected total energy
-55.8801
eV
Raw total energy
-51.8994
eV

Electronic Structure

Indirect band gap
0.3444
eV
Direct band gap
0.5536
eV
DOS at Fermi level
0.6157
Total magnetisation
1.0258
μB

Additional Information

Prototype ID

AB2C6_3941_spg2

Decomposition

Ho10S19 TbS18 Tb10S19

Computed at

2025-04-07 07:01:40

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: agm097308419).

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 agm097308419
data_agm097308419
_cell_length_a     5.30289
_cell_length_b     4.92878
_cell_length_c     8.51463
_cell_angle_alpha  96.33718
_cell_angle_beta   86.30986
_cell_angle_gamma  90.12675
_cell_volume       220.72393
_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 0.52798 0.40974 0.71930 1.00000
  Ho1 Ho 0.83531 0.15264 0.09004 1.00000
  Ho2 Ho 0.98488 0.84601 0.49829 1.00000
  S1 S 0.34535 0.29462 0.01349 1.00000
  S2 S 0.48274 0.71080 0.43117 1.00000
  S3 S 0.71112 0.91922 0.80120 1.00000
  S4 S 0.58286 0.11608 0.39963 1.00000
  S5 S 0.04871 0.37472 0.62071 1.00000
  S6 S 0.98106 0.67616 0.17618 1.00000
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