Navigation

HEAS Data Platform · Materials Science Database

Ag2IrAu2

Alexandria ALEX

Alex-ID: agm002952379 · Space group: P4/mbm (#127)

Basic Information

Formula
Ag2IrAu2
Alex-ID
agm002952379
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
186.86
ų
Cell a
6.9431
Å
Cell b
6.9431
Å
Cell c
3.8763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2IrAu2
Ir
2.00 · 20.0%
Au
4.00 · 40.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5318
eV/atom
Formation energy
0.4905
eV/atom
Corrected total energy
-37.3314
eV
Raw total energy
-37.3313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4153
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ir AgAu

Computed at

2017-07-10 10:33:16

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: agm002952379).

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 agm002952379
data_agm002952379
_cell_length_a     6.94308
_cell_length_b     6.94308
_cell_length_c     3.87634
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.86411
_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
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.36183 0.86183 0.00000 1.00000
  Au2 Au 0.86183 0.63817 0.00000 1.00000
  Au3 Au 0.63817 0.13817 0.00000 1.00000
  Au4 Au 0.13817 0.36183 0.00000 1.00000
  Ag1 Ag 0.16619 0.66619 0.50000 1.00000
  Ag2 Ag 0.66619 0.83381 0.50000 1.00000
  Ag3 Ag 0.83381 0.33381 0.50000 1.00000
  Ag4 Ag 0.33381 0.16619 0.50000 1.00000
Get direct link