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Ho3TmAg3S8

Alexandria ALEX

Alex-ID: agm045111453 · Space group: C2/m (#12)

Basic Information

Formula
Ho3TmAg3S8
Alex-ID
agm045111453
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.92
ų
Cell a
7.5591
Å
Cell b
7.5591
Å
Cell c
8.1034
Å
α angle
60.94
°
β angle
119.06
°
γ angle
116.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3TmAg3S8
Ho
3.00 · 20.0%
Tm
1.00 · 6.7%
Ag
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-1.6825
eV/atom
Corrected total energy
-85.0172
eV
Raw total energy
-79.7095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

HoAgS2 TmAgS2 Ho2S3 AgS2

Computed at

2024-10-28 17:37:25

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: agm045111453).

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 agm045111453
data_agm045111453
_cell_length_a     7.55910
_cell_length_b     7.55910
_cell_length_c     8.10336
_cell_angle_alpha  60.94083
_cell_angle_beta   119.05917
_cell_angle_gamma  116.11251
_cell_volume       340.91983
_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 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.00000 1.00000
  S1 S 0.75622 0.24378 0.27522 1.00000
  S2 S 0.24378 0.75622 0.72478 1.00000
  S3 S 0.25334 0.74666 0.27409 1.00000
  S4 S 0.74666 0.25334 0.72591 1.00000
  S5 S 0.25549 0.24145 0.77769 1.00000
  S6 S 0.74451 0.75855 0.22231 1.00000
  S7 S 0.75855 0.74451 0.77769 1.00000
  S8 S 0.24145 0.25549 0.22231 1.00000
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