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Ho3Tm(AgS2)4

Alexandria ALEX

Alex-ID: agm047735071 · Space group: R-3m (#166)

Basic Information

Formula
Ho3Tm(AgS2)4
Alex-ID
agm047735071
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
428.91
ų
Cell a
8.1104
Å
Cell b
8.1104
Å
Cell c
8.9241
Å
α angle
62.34
°
β angle
62.34
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Tm(AgS2)4
Ho
3.00 · 18.8%
Tm
1.00 · 6.3%
Ag
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-1.6436
eV/atom
Corrected total energy
-88.9300
eV
Raw total energy
-83.6223
eV

Electronic Structure

Indirect band gap
2.0713
eV
Direct band gap
2.3061
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_62_spg166

Decomposition

HoAgS2 TmAgS2

Computed at

2024-10-02 09:13:38.211656

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: agm047735071).

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 agm047735071
data_agm047735071
_cell_length_a     8.11045
_cell_length_b     8.11045
_cell_length_c     8.92413
_cell_angle_alpha  62.34270
_cell_angle_beta   62.34270
_cell_angle_gamma  59.92023
_cell_volume       428.90815
_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
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.50000 0.00000 0.00000 1.00000
  S1 S 0.10553 0.60184 0.68629 1.00000
  S2 S 0.60190 0.60190 0.68636 1.00000
  S3 S 0.89705 0.89705 0.31326 1.00000
  S4 S 0.60184 0.10553 0.68629 1.00000
  S5 S 0.39816 0.89447 0.31371 1.00000
  S6 S 0.10295 0.10295 0.68674 1.00000
  S7 S 0.39810 0.39810 0.31364 1.00000
  S8 S 0.89447 0.39816 0.31371 1.00000
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