Navigation

HEAS Data Platform · Materials Science Database

TbPr3Ho3S8

Alexandria ALEX

Alex-ID: agm004697243 · Space group: R-3m (#166)

Basic Information

Formula
TbPr3Ho3S8
Alex-ID
agm004697243
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
358.10
ų
Cell a
7.9131
Å
Cell b
7.9131
Å
Cell c
8.0301
Å
α angle
119.52
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr3Ho3S8
Tb
1.00 · 6.7%
Pr
3.00 · 20.0%
Ho
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-2.3982
eV/atom
Corrected total energy
-101.7117
eV
Raw total energy
-96.4041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9254
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Pr4(HoS2)11 Tb2(HoS2)3 Ho5S6 TbPr4S5

Computed at

2023-02-20 11:17:34.614763

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: agm004697243).

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 agm004697243
data_agm004697243
_cell_length_a     7.91307
_cell_length_b     7.91307
_cell_length_c     8.03006
_cell_angle_alpha  119.52028
_cell_angle_beta   89.99934
_cell_angle_gamma  119.99979
_cell_volume       358.10407
_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 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  S1 S 0.25659 0.51327 0.26988 1.00000
  S2 S 0.74341 0.48673 0.73012 1.00000
  S3 S 0.75274 0.50540 0.26585 1.00000
  S4 S 0.24726 0.49460 0.73415 1.00000
  S5 S 0.75271 0.01319 0.26588 1.00000
  S6 S 0.24729 0.98681 0.73412 1.00000
  S7 S 0.26044 0.01310 0.26583 1.00000
  S8 S 0.73956 0.98690 0.73417 1.00000
Get direct link