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Ag2Os(Br2O)2

Alexandria ALEX

Alex-ID: agm004564786 · Space group: C2/m (#12)

Basic Information

Formula
Ag2Os(Br2O)2
Alex-ID
agm004564786
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.45
ų
Cell a
7.2962
Å
Cell b
6.4260
Å
Cell c
6.4260
Å
α angle
75.77
°
β angle
105.65
°
γ angle
105.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Os(Br2O)2
Ag
2.00 · 22.2%
Os
1.00 · 11.1%
Br
4.00 · 44.4%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.5672
eV/atom
Corrected total energy
-38.6448
eV
Raw total energy
-37.2402
eV

Electronic Structure

Indirect band gap
1.2665
eV
Direct band gap
1.3715
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_396_spg12

Decomposition

OsBr2O OsO4 AgBr Br

Computed at

2022-06-19 20:38:54.663188

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: agm004564786).

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 agm004564786
data_agm004564786
_cell_length_a     7.29622
_cell_length_b     6.42602
_cell_length_c     6.42602
_cell_angle_alpha  75.77312
_cell_angle_beta   105.65341
_cell_angle_gamma  105.65341
_cell_volume       274.45071
_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 0.61393 0.64909 0.64909 1.00000
  Ag2 Ag 0.38607 0.35091 0.35091 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.23437 0.70163 0.16015 1.00000
  Br2 Br 0.76563 0.83985 0.29837 1.00000
  Br3 Br 0.76563 0.29837 0.83985 1.00000
  Br4 Br 0.23437 0.16015 0.70163 1.00000
  O1 O 0.49211 0.17169 0.17169 1.00000
  O2 O 0.50789 0.82831 0.82831 1.00000
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