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Pr5In2Ir2Au

Alexandria ALEX

Alex-ID: agm005142174 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pr5In2Ir2Au
Alex-ID
agm005142174
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
561.53
ų
Cell a
3.8259
Å
Cell b
12.1149
Å
Cell c
12.1149
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5In2Ir2Au
Pr
10.00 · 50.0%
In
4.00 · 20.0%
Ir
4.00 · 20.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.5505
eV/atom
Corrected total energy
-111.9274
eV
Raw total energy
-111.9274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0485
eV
DOS at Fermi level
11.1466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Pr5(In2Ir)2 Pr2IrAu Pr5Ir3 PrAu

Computed at

2022-07-14 20:26:05.656789

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: agm005142174).

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 agm005142174
data_agm005142174
_cell_length_a     3.82585
_cell_length_b     12.11494
_cell_length_c     12.11494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       561.52722
_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 0.20190 0.07444 1.00000
  Pr2 Pr 0.50000 0.79810 0.92556 1.00000
  Pr3 Pr 0.50000 0.07444 0.79810 1.00000
  Pr4 Pr 0.50000 0.70190 0.42556 1.00000
  Pr5 Pr 0.50000 0.92556 0.20190 1.00000
  Pr6 Pr 0.50000 0.29810 0.57444 1.00000
  Pr7 Pr 0.50000 0.57444 0.70190 1.00000
  Pr8 Pr 0.50000 0.42556 0.29810 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.67709 0.17709 1.00000
  In2 In 0.00000 0.32291 0.82291 1.00000
  In3 In 0.00000 0.17709 0.32291 1.00000
  In4 In 0.00000 0.82291 0.67709 1.00000
  Ir1 Ir 0.00000 0.13543 0.63543 1.00000
  Ir2 Ir 0.00000 0.86457 0.36457 1.00000
  Ir3 Ir 0.00000 0.63543 0.86457 1.00000
  Ir4 Ir 0.00000 0.36457 0.13543 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
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