AgOs(BrCl)3

Alexandria ALEX

Alex-ID: agm080348138 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula

AgOs(BrCl)3

Alex-ID

agm080348138

Elements

Sites

Space group

P2_13 (#198)

Crystal system

cubic

Volume

1,343.67

Å³

Cell a

11.0348

Cell b

11.0348

Cell c

11.0348

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

AgOs(BrCl)3

4.00 · 12.5%

12.00 · 37.5%

Energy & Stability

Energy above hull

0.0001

eV/atom

Formation energy

-0.5187

eV/atom

Corrected total energy

-108.0437

Raw total energy

-108.0437

Electronic Structure

Indirect band gap

0.3337

Direct band gap

0.3349

DOS at Fermi level

11.6360

Total magnetisation

11.9785

μB

Additional Information

Prototype ID

ABC3D3_110_spg212

Decomposition

AgOsCl6 AgOsBr6

Computed at

2025-02-23 02:08:23

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: agm080348138).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm080348138
data_agm080348138
_cell_length_a     11.03479
_cell_length_b     11.03479
_cell_length_c     11.03479
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1343.66917
_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 0.35106 0.35106 0.35106 1.00000
  Ag2 Ag 0.14894 0.64894 0.85106 1.00000
  Ag3 Ag 0.64894 0.85106 0.14894 1.00000
  Ag4 Ag 0.85106 0.14894 0.64894 1.00000
  Os1 Os 0.89207 0.89207 0.89207 1.00000
  Os2 Os 0.60793 0.10793 0.39207 1.00000
  Os3 Os 0.10793 0.39207 0.60793 1.00000
  Os4 Os 0.39207 0.60793 0.10793 1.00000
  Br1 Br 0.61152 0.88253 0.39694 1.00000
  Br2 Br 0.88848 0.11747 0.89694 1.00000
  Br3 Br 0.38848 0.38253 0.10306 1.00000
  Br4 Br 0.11152 0.61747 0.60306 1.00000
  Br5 Br 0.39694 0.61152 0.88253 1.00000
  Br6 Br 0.89694 0.88848 0.11747 1.00000
  Br7 Br 0.10306 0.38848 0.38253 1.00000
  Br8 Br 0.60306 0.11152 0.61747 1.00000
  Br9 Br 0.88253 0.39694 0.61152 1.00000
  Br10 Br 0.11747 0.89694 0.88848 1.00000
  Br11 Br 0.38253 0.10306 0.38848 1.00000
  Br12 Br 0.61747 0.60306 0.11152 1.00000
  Cl1 Cl 0.39832 0.81857 0.11498 1.00000
  Cl2 Cl 0.10168 0.18143 0.61498 1.00000
  Cl3 Cl 0.60168 0.31857 0.38502 1.00000
  Cl4 Cl 0.89832 0.68143 0.88502 1.00000
  Cl5 Cl 0.11498 0.39832 0.81857 1.00000
  Cl6 Cl 0.61498 0.10168 0.18143 1.00000
  Cl7 Cl 0.38502 0.60168 0.31857 1.00000
  Cl8 Cl 0.88502 0.89832 0.68143 1.00000
  Cl9 Cl 0.81857 0.11498 0.39832 1.00000
  Cl10 Cl 0.18143 0.61498 0.10168 1.00000
  Cl11 Cl 0.31857 0.38502 0.60168 1.00000
  Cl12 Cl 0.68143 0.88502 0.89832 1.00000

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