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P(IrAu)2

Alexandria ALEX

Alex-ID: agm003008043 · Space group: P4/mbm (#127)

Basic Information

Formula
P(IrAu)2
Alex-ID
agm003008043
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
169.21
ų
Cell a
5.9579
Å
Cell b
5.9579
Å
Cell c
4.7670
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P(IrAu)2
P
2.00 · 20.0%
Ir
4.00 · 40.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3176
eV/atom
Formation energy
0.0783
eV/atom
Corrected total energy
-58.5902
eV
Raw total energy
-58.5902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
3.7268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

PIr2 Au

Computed at

2017-07-18 23:16:21

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: agm003008043).

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 agm003008043
data_agm003008043
_cell_length_a     5.95786
_cell_length_b     5.95786
_cell_length_c     4.76704
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.21110
_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
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.34614 0.84614 0.00000 1.00000
  Ir2 Ir 0.84614 0.65386 0.00000 1.00000
  Ir3 Ir 0.65386 0.15386 0.00000 1.00000
  Ir4 Ir 0.15386 0.34614 0.00000 1.00000
  Au1 Au 0.16585 0.66585 0.50000 1.00000
  Au2 Au 0.66585 0.83415 0.50000 1.00000
  Au3 Au 0.83415 0.33415 0.50000 1.00000
  Au4 Au 0.33415 0.16585 0.50000 1.00000
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