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YHo2(AgS2)3

Alexandria ALEX

Alex-ID: agm044382178 · Space group: C2/m (#12)

Basic Information

Formula
YHo2(AgS2)3
Alex-ID
agm044382178
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.03
ų
Cell a
6.9476
Å
Cell b
6.9476
Å
Cell c
6.5904
Å
α angle
79.92
°
β angle
100.08
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo2(AgS2)3
Y
1.00 · 8.3%
Ho
2.00 · 16.7%
Ag
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-1.6143
eV/atom
Corrected total energy
-68.3101
eV
Raw total energy
-64.3293
eV

Electronic Structure

Indirect band gap
2.0682
eV
Direct band gap
2.2215
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

HoAgS2 YAgS2

Computed at

2024-10-28 17:29:52

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: agm044382178).

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 agm044382178
data_agm044382178
_cell_length_a     6.94764
_cell_length_b     6.94764
_cell_length_c     6.59036
_cell_angle_alpha  79.92011
_cell_angle_beta   100.07989
_cell_angle_gamma  59.98869
_cell_volume       258.03065
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33328 0.33328 0.00000 1.00000
  Ho2 Ho 0.66672 0.66672 0.00000 1.00000
  Ag1 Ag 0.16648 0.16648 0.50000 1.00000
  Ag2 Ag 0.83352 0.83352 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  S1 S 0.41440 0.92046 0.23931 1.00000
  S2 S 0.25533 0.74467 0.76034 1.00000
  S3 S 0.58560 0.07954 0.76069 1.00000
  S4 S 0.07954 0.58560 0.23931 1.00000
  S5 S 0.74467 0.25533 0.23966 1.00000
  S6 S 0.92046 0.41440 0.76069 1.00000
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