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Pr4IrAu3

Alexandria ALEX

Alex-ID: agm006106987 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Pr4IrAu3
Alex-ID
agm006106987
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
210.34
ų
Cell a
3.9487
Å
Cell b
4.7652
Å
Cell c
11.1785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4IrAu3
Pr
4.00 · 50.0%
Ir
1.00 · 12.5%
Au
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.7532
eV/atom
Corrected total energy
-43.8544
eV
Raw total energy
-43.8544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.1801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_419_spg25

Decomposition

Pr2IrAu PrAu

Computed at

2023-10-03 16:14:58.749677

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: agm006106987).

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 agm006106987
data_agm006106987
_cell_length_a     3.94868
_cell_length_b     4.76516
_cell_length_c     11.17848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.33525
_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 0.50000 0.50000 0.34595 1.00000
  Pr2 Pr 0.00000 0.50000 0.87751 1.00000
  Pr3 Pr 0.00000 0.00000 0.13620 1.00000
  Pr4 Pr 0.50000 0.00000 0.63803 1.00000
  Ir1 Ir 0.50000 0.50000 0.08733 1.00000
  Au1 Au 0.00000 0.50000 0.58556 1.00000
  Au2 Au 0.00000 0.00000 0.41485 1.00000
  Au3 Au 0.50000 0.00000 0.91456 1.00000
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