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Tb3Ho3TmS8

Alexandria ALEX

Alex-ID: agm004697293 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb3Ho3TmS8
Alex-ID
agm004697293
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
334.25
ų
Cell a
7.7837
Å
Cell b
7.7837
Å
Cell c
7.7960
Å
α angle
119.95
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho3TmS8
Tb
3.00 · 20.0%
Ho
3.00 · 20.0%
Tm
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-2.4040
eV/atom
Corrected total energy
-101.1830
eV
Raw total energy
-95.8753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Tb2(TmS2)3 Tb2(HoS2)3 Ho5S6 Tb4HoS5

Computed at

2023-02-20 16:49:31.090781

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: agm004697293).

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 agm004697293
data_agm004697293
_cell_length_a     7.78371
_cell_length_b     7.78371
_cell_length_c     7.79597
_cell_angle_alpha  119.94501
_cell_angle_beta   89.99924
_cell_angle_gamma  120.00274
_cell_volume       334.25182
_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 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  S1 S 0.25128 0.50256 0.25385 1.00000
  S2 S 0.74872 0.49744 0.74615 1.00000
  S3 S 0.75195 0.50393 0.25454 1.00000
  S4 S 0.24805 0.49607 0.74546 1.00000
  S5 S 0.75198 0.00257 0.25455 1.00000
  S6 S 0.24802 0.99743 0.74545 1.00000
  S7 S 0.25061 0.00259 0.25456 1.00000
  S8 S 0.74939 0.99741 0.74544 1.00000
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