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Y3HoTm3S8

Alexandria ALEX

Alex-ID: agm047697391 · Space group: R-3m (#166)

Basic Information

Formula
Y3HoTm3S8
Alex-ID
agm047697391
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
328.64
ų
Cell a
7.7414
Å
Cell b
7.7414
Å
Cell c
7.7414
Å
α angle
60.08
°
β angle
60.08
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3HoTm3S8
Y
3.00 · 20.0%
Ho
1.00 · 6.7%
Tm
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-2.3892
eV/atom
Corrected total energy
-106.2395
eV
Raw total energy
-100.9318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Ho2(TmS2)3 Y2(TmS2)3 Y4HoS5

Computed at

2025-01-22 01:46:13

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: agm047697391).

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 agm047697391
data_agm047697391
_cell_length_a     7.74144
_cell_length_b     7.74144
_cell_length_c     7.74144
_cell_angle_alpha  60.07824
_cell_angle_beta   60.07824
_cell_angle_gamma  60.07824
_cell_volume       328.63982
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  S1 S 0.24777 0.24777 0.24777 1.00000
  S2 S 0.75223 0.75223 0.75223 1.00000
  S3 S 0.74885 0.74885 0.24659 1.00000
  S4 S 0.25115 0.25115 0.75341 1.00000
  S5 S 0.24659 0.74885 0.74885 1.00000
  S6 S 0.75341 0.25115 0.25115 1.00000
  S7 S 0.74885 0.24659 0.74885 1.00000
  S8 S 0.25115 0.75341 0.25115 1.00000
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