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PrIrRh

Alexandria ALEX

Alex-ID: agm003604591 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PrIrRh
Alex-ID
agm003604591
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
114.50
ų
Cell a
5.4553
Å
Cell b
5.4553
Å
Cell c
5.4553
Å
α angle
89.70
°
β angle
120.50
°
γ angle
119.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrIrRh
Pr
2.00 · 33.3%
Ir
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.6478
eV/atom
Corrected total energy
-45.8796
eV
Raw total energy
-45.8796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Pr2Ir3Rh PrRh2

Computed at

2022-03-09 17:54:17.510513

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: agm003604591).

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 agm003604591
data_agm003604591
_cell_length_a     5.45534
_cell_length_b     5.45534
_cell_length_c     5.45534
_cell_angle_alpha  89.70400
_cell_angle_beta   120.50422
_cell_angle_gamma  119.83898
_cell_volume       114.49806
_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 0.25000 0.12661 0.87661 1.00000
  Pr2 Pr 0.75000 0.87339 0.12339 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
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