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YHo2(AgS3)2

Alexandria ALEX

Alex-ID: agm032204427 · Space group: C2/m (#12)

Basic Information

Formula
YHo2(AgS3)2
Alex-ID
agm032204427
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.78
ų
Cell a
6.9646
Å
Cell b
6.9646
Å
Cell c
6.3885
Å
α angle
83.81
°
β angle
96.19
°
γ angle
59.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo2(AgS3)2
Y
1.00 · 9.1%
Ho
2.00 · 18.2%
Ag
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0946
eV/atom
Formation energy
-1.7067
eV/atom
Corrected total energy
-64.8609
eV
Raw total energy
-60.8801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

HoAgS2 Y2S3 Ho2S3 AgS2

Computed at

2024-10-28 17:34:05

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: agm032204427).

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 agm032204427
data_agm032204427
_cell_length_a     6.96465
_cell_length_b     6.96465
_cell_length_c     6.38846
_cell_angle_alpha  83.81093
_cell_angle_beta   96.18907
_cell_angle_gamma  59.20631
_cell_volume       259.77608
_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 0.33529 0.33529 0.00000 1.00000
  Ho2 Ho 0.66471 0.66471 0.00000 1.00000
  Ag1 Ag 0.86486 0.86486 0.50000 1.00000
  Ag2 Ag 0.13514 0.13514 0.50000 1.00000
  S1 S 0.28505 0.71495 0.76241 1.00000
  S2 S 0.61709 0.04259 0.76777 1.00000
  S3 S 0.71495 0.28505 0.23759 1.00000
  S4 S 0.95741 0.38291 0.76777 1.00000
  S5 S 0.38291 0.95741 0.23223 1.00000
  S6 S 0.04259 0.61709 0.23223 1.00000
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