Navigation

HEAS Data Platform · Materials Science Database

Os2AuCl

Alexandria ALEX

Alex-ID: agm003909581 · Space group: Pm (#6)

Basic Information

Formula
Os2AuCl
Alex-ID
agm003909581
Elements
3
Sites
4
Space group
Pm (#6)
Crystal system
monoclinic
Volume
71.19
ų
Cell a
2.8881
Å
Cell b
2.8791
Å
Cell c
8.5618
Å
α angle
89.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os2AuCl
Au
1.00 · 25.0%
Cl
1.00 · 25.0%
Os
2.00 · 50.0%

Energy & Stability

Energy above hull
0.4480
eV/atom
Formation energy
0.1793
eV/atom
Corrected total energy
-26.2736
eV
Raw total energy
-26.2736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0838
eV
DOS at Fermi level
3.0571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_249_spg47

Decomposition

Os Au OsCl4

Computed at

2023-03-15 13:16:52.626662

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: agm003909581).

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 agm003909581
data_agm003909581
_cell_length_a     2.88809
_cell_length_b     2.87912
_cell_length_c     8.56180
_cell_angle_alpha  89.49017
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       71.19011
_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
  Au1 Au 0.00000 0.74121 0.45643 1.00000
  Cl1 Cl 0.50000 0.75864 0.80015 1.00000
  Os1 Os 0.00000 0.75249 0.02886 1.00000
  Os2 Os 0.50000 0.24766 0.21456 1.00000
Get direct link