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AgH(OsO4)2

Alexandria ALEX

Alex-ID: agm004874239 · Space group: C2/m (#12)

Basic Information

Formula
AgH(OsO4)2
Alex-ID
agm004874239
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.93
ų
Cell a
5.2259
Å
Cell b
6.8652
Å
Cell c
6.6288
Å
α angle
63.13
°
β angle
66.78
°
γ angle
67.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgH(OsO4)2
Ag
1.00 · 8.3%
H
1.00 · 8.3%
Os
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3594
eV/atom
Formation energy
-1.0174
eV/atom
Corrected total energy
-80.4252
eV
Raw total energy
-74.8069
eV

Electronic Structure

Indirect band gap
0.0110
eV
Direct band gap
0.0110
eV
DOS at Fermi level
3.6963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

OsO3 OsO4 H2O Ag

Computed at

2023-01-01 22:27:13.234980

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: agm004874239).

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 agm004874239
data_agm004874239
_cell_length_a     5.22593
_cell_length_b     6.86516
_cell_length_c     6.62880
_cell_angle_alpha  63.12965
_cell_angle_beta   66.78493
_cell_angle_gamma  67.62839
_cell_volume       188.92765
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.30996 0.21656 0.16353 1.00000
  Os2 Os 0.69004 0.78344 0.83647 1.00000
  O1 O 0.85940 0.65044 0.63077 1.00000
  O2 O 0.65249 0.57096 0.12406 1.00000
  O3 O 0.14060 0.34956 0.36923 1.00000
  O4 O 0.34751 0.42904 0.87594 1.00000
  O5 O 0.65203 0.04351 0.19171 1.00000
  O6 O 0.34797 0.95649 0.80829 1.00000
  O7 O 0.11275 0.04351 0.19171 1.00000
  O8 O 0.88725 0.95649 0.80829 1.00000
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