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Pr3IrAu2

Alexandria ALEX

Alex-ID: agm034203262 · Space group: C2/m (#12)

Basic Information

Formula
Pr3IrAu2
Alex-ID
agm034203262
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.30
ų
Cell a
7.4015
Å
Cell b
7.4015
Å
Cell c
7.5019
Å
α angle
80.68
°
β angle
99.32
°
γ angle
60.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3IrAu2
Pr
6.00 · 50.0%
Ir
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.6827
eV/atom
Corrected total energy
-67.7280
eV
Raw total energy
-67.7279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
6.4978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5323_spg12

Decomposition

Pr2IrAu PrAu

Computed at

2025-04-14 05:58:54

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: agm034203262).

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 agm034203262
data_agm034203262
_cell_length_a     7.40151
_cell_length_b     7.40151
_cell_length_c     7.50191
_cell_angle_alpha  80.68150
_cell_angle_beta   99.31850
_cell_angle_gamma  60.64921
_cell_volume       339.29707
_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
  Pr1 Pr 0.07996 0.56537 0.73644 1.00000
  Pr2 Pr 0.28275 0.71725 0.28186 1.00000
  Pr3 Pr 0.92004 0.43463 0.26356 1.00000
  Pr4 Pr 0.56537 0.07996 0.26356 1.00000
  Pr5 Pr 0.43463 0.92004 0.73644 1.00000
  Pr6 Pr 0.71725 0.28275 0.71814 1.00000
  Ir1 Ir 0.32948 0.32948 0.50000 1.00000
  Ir2 Ir 0.67052 0.67052 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.84868 0.84868 0.00000 1.00000
  Au4 Au 0.15132 0.15132 0.00000 1.00000
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