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PrAl4Ir2Rh

Alexandria ALEX

Alex-ID: agm004806076 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrAl4Ir2Rh
Alex-ID
agm004806076
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
138.71
ų
Cell a
4.2316
Å
Cell b
4.2316
Å
Cell c
9.2726
Å
α angle
76.81
°
β angle
76.81
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAl4Ir2Rh
Pr
1.00 · 12.5%
Al
4.00 · 50.0%
Ir
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-0.8680
eV/atom
Corrected total energy
-51.7835
eV
Raw total energy
-51.7835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Pr(AlIr)2 Al6IrRh5 PrAlIr Pr2(Al3Ir)3

Computed at

2022-07-12 08:04:29.291997

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: agm004806076).

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 agm004806076
data_agm004806076
_cell_length_a     4.23157
_cell_length_b     4.23157
_cell_length_c     9.27263
_cell_angle_alpha  76.81035
_cell_angle_beta   76.81035
_cell_angle_gamma  60.00000
_cell_volume       138.71172
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.40686 0.40686 0.77943 1.00000
  Al2 Al 0.86678 0.86678 0.39966 1.00000
  Al3 Al 0.13322 0.13322 0.60034 1.00000
  Al4 Al 0.59314 0.59314 0.22057 1.00000
  Ir1 Ir 0.76711 0.76711 0.69867 1.00000
  Ir2 Ir 0.23289 0.23289 0.30133 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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