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Yb(HoS2)2

Alexandria ALEX

Alex-ID: agm003214101 · Space group: I-42d (#122)

Basic Information

Formula
Yb(HoS2)2
Alex-ID
agm003214101
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
288.34
ų
Cell a
7.2085
Å
Cell b
7.2085
Å
Cell c
7.2085
Å
α angle
109.42
°
β angle
109.42
°
γ angle
109.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb(HoS2)2
Yb
2.00 · 14.3%
Ho
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-2.4502
eV/atom
Corrected total energy
-88.6882
eV
Raw total energy
-83.3805
eV

Electronic Structure

Indirect band gap
0.3800
eV
Direct band gap
0.3879
eV
DOS at Fermi level
6.7161
Total magnetisation
0.4606
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Ho2S3 YbS

Computed at

2021-12-05 22:27:47.203064

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: agm003214101).

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 agm003214101
data_agm003214101
_cell_length_a     7.20847
_cell_length_b     7.20847
_cell_length_c     7.20847
_cell_angle_alpha  109.42144
_cell_angle_beta   109.42144
_cell_angle_gamma  109.57084
_cell_volume       288.34073
_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
  Yb1 Yb 0.25000 0.75000 0.50000 1.00000
  Yb2 Yb 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.49799 0.87500 0.12299 1.00000
  Ho2 Ho 0.75201 0.37500 0.87701 1.00000
  Ho3 Ho 0.12500 0.24799 0.62299 1.00000
  Ho4 Ho 0.62500 0.50201 0.37701 1.00000
  S1 S 0.01325 0.61946 0.74991 1.00000
  S2 S 0.86946 0.76325 0.24991 1.00000
  S3 S 0.38054 0.13045 0.39378 1.00000
  S4 S 0.73666 0.98675 0.60622 1.00000
  S5 S 0.86955 0.26334 0.25009 1.00000
  S6 S 0.38045 0.13054 0.89378 1.00000
  S7 S 0.23675 0.48666 0.10622 1.00000
  S8 S 0.51334 0.61955 0.75009 1.00000
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