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Pr2Cu3Ir

Alexandria ALEX

Alex-ID: agm005809925 · Space group: Fmmm (#69)

Basic Information

Formula
Pr2Cu3Ir
Alex-ID
agm005809925
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
247.48
ų
Cell a
5.8093
Å
Cell b
5.8093
Å
Cell c
8.3343
Å
α angle
108.12
°
β angle
108.12
°
γ angle
96.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Cu3Ir
Pr
4.00 · 33.3%
Cu
6.00 · 50.0%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-0.2735
eV/atom
Corrected total energy
-65.0994
eV
Raw total energy
-65.0994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
6.0022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

PrCu5 Pr2CuIr PrIr2

Computed at

2023-08-17 14:49:08.919636

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: agm005809925).

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 agm005809925
data_agm005809925
_cell_length_a     5.80933
_cell_length_b     5.80933
_cell_length_c     8.33430
_cell_angle_alpha  108.12066
_cell_angle_beta   108.12066
_cell_angle_gamma  96.17689
_cell_volume       247.47513
_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 0.75000 0.50000 1.00000
  Pr2 Pr 0.74273 0.74273 0.00000 1.00000
  Pr3 Pr 0.75000 0.25000 0.50000 1.00000
  Pr4 Pr 0.25727 0.25727 1.00000 1.00000
  Cu1 Cu 0.67491 0.16097 0.83588 1.00000
  Cu2 Cu 0.83903 0.32509 0.16412 1.00000
  Cu3 Cu 0.32509 0.83903 0.16412 1.00000
  Cu4 Cu 0.16097 0.67491 0.83588 1.00000
  Cu5 Cu 0.83437 0.83437 0.66875 1.00000
  Cu6 Cu 0.16563 0.16563 0.33125 1.00000
  Ir1 Ir 0.33802 0.33802 0.67604 1.00000
  Ir2 Ir 0.66198 0.66198 0.32396 1.00000
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