Navigation

HEAS Data Platform · Materials Science Database

TbHo3Tm3S8

Alexandria ALEX

Alex-ID: agm077778243 · Space group: P1 (#1)

Basic Information

Formula
TbHo3Tm3S8
Alex-ID
agm077778243
Elements
4
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
328.01
ų
Cell a
6.7074
Å
Cell b
7.7323
Å
Cell c
7.7389
Å
α angle
59.96
°
β angle
73.36
°
γ angle
73.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo3Tm3S8
Tb
1.00 · 6.7%
Ho
3.00 · 20.0%
Tm
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-2.3879
eV/atom
Corrected total energy
-100.6207
eV
Raw total energy
-95.3130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_113_spg1

Decomposition

TbHo4S5 Ho2(TmS2)3 Tb4HoS5

Computed at

2025-01-10 08:38:28

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: agm077778243).

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 agm077778243
data_agm077778243
_cell_length_a     6.70738
_cell_length_b     7.73234
_cell_length_c     7.73894
_cell_angle_alpha  59.96169
_cell_angle_beta   73.36131
_cell_angle_gamma  73.43091
_cell_volume       328.01037
_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 0.02047 0.88250 0.11784 1.00000
  Ho1 Ho 0.03412 0.88129 0.61374 1.00000
  Ho2 Ho 0.02453 0.38383 0.61472 1.00000
  Ho3 Ho 0.52386 0.13229 0.36704 1.00000
  Tm1 Tm 0.52081 0.63434 0.86649 1.00000
  Tm2 Tm 0.52356 0.13256 0.86643 1.00000
  Tm3 Tm 0.01006 0.38601 0.12006 1.00000
  S1 S 0.27234 0.50310 0.74905 1.00000
  S2 S 0.77293 0.25677 0.49413 1.00000
  S3 S 0.27237 0.01558 0.23616 1.00000
  S4 S 0.76901 0.75897 0.98830 1.00000
  S5 S 0.27224 0.50565 0.23868 1.00000
  S6 S 0.76937 0.26287 0.98859 1.00000
  S7 S 0.27721 0.00829 0.74189 1.00000
  S8 S 0.77045 0.75594 0.49688 1.00000
Get direct link