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Ir2AuN

Alexandria ALEX

Alex-ID: agm002858985 · Space group: I-42d (#122)

Basic Information

Formula
Ir2AuN
Alex-ID
agm002858985
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
121.12
ų
Cell a
6.2419
Å
Cell b
6.2419
Å
Cell c
5.3987
Å
α angle
54.68
°
β angle
54.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2AuN
Ir
4.00 · 50.0%
Au
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4982
eV/atom
Formation energy
0.4900
eV/atom
Corrected total energy
-53.9837
eV
Raw total energy
-53.9837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0850
eV
DOS at Fermi level
3.3672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Ir Au IrN2

Computed at

2017-02-23 21:20:18

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: agm002858985).

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 agm002858985
data_agm002858985
_cell_length_a     6.24190
_cell_length_b     6.24190
_cell_length_c     5.39865
_cell_angle_alpha  54.68310
_cell_angle_beta   54.68310
_cell_angle_gamma  90.00000
_cell_volume       121.12391
_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 0.50731 0.12500 0.25000 1.00000
  Ir2 Ir 0.24269 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.49269 0.75000 1.00000
  Ir4 Ir 0.87500 0.75731 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
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