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Ag3HOsS

Alexandria ALEX

Alex-ID: agm006800543 · Space group: P2_1/m (#11)

Basic Information

Formula
Ag3HOsS
Alex-ID
agm006800543
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
206.53
ų
Cell a
2.8236
Å
Cell b
8.5040
Å
Cell c
9.1185
Å
α angle
70.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3HOsS
Ag
6.00 · 50.0%
H
2.00 · 16.7%
Os
2.00 · 16.7%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.4049
eV/atom
Formation energy
0.1855
eV/atom
Corrected total energy
-52.0758
eV
Raw total energy
-50.7489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0539
eV
DOS at Fermi level
6.0959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_880_spg11

Decomposition

H3S Ag Os OsS2

Computed at

2024-06-24 12:10:47.359164

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: agm006800543).

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 agm006800543
data_agm006800543
_cell_length_a     2.82359
_cell_length_b     8.50399
_cell_length_c     9.11851
_cell_angle_alpha  70.61037
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.53306
_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
  Ag1 Ag 0.25000 0.14186 0.20266 1.00000
  Ag2 Ag 0.75000 0.85814 0.79734 1.00000
  Ag3 Ag 0.75000 0.46381 0.72734 1.00000
  Ag4 Ag 0.25000 0.53619 0.27266 1.00000
  Ag5 Ag 0.25000 0.19320 0.64768 1.00000
  Ag6 Ag 0.75000 0.80680 0.35232 1.00000
  H1 H 0.75000 0.73442 0.06083 1.00000
  H2 H 0.25000 0.26558 0.93917 1.00000
  Os1 Os 0.75000 0.12881 0.93055 1.00000
  Os2 Os 0.25000 0.87119 0.06945 1.00000
  S1 S 0.75000 0.25757 0.38706 1.00000
  S2 S 0.25000 0.74243 0.61294 1.00000
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