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Pr2CuIr

Alexandria ALEX

Alex-ID: agm002268005 · Space group: Amm2 (#38)

Basic Information

Formula
Pr2CuIr
Alex-ID
agm002268005
Elements
3
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
96.51
ų
Cell a
5.9936
Å
Cell b
5.7440
Å
Cell c
5.7442
Å
α angle
40.83
°
β angle
76.58
°
γ angle
103.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CuIr
Pr
2.00 · 50.0%
Ir
1.00 · 25.0%
Cu
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-0.4107
eV/atom
Corrected total energy
-24.2317
eV
Raw total energy
-24.2317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
3.4391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_40_spg38

Decomposition

Pr2CuIr

Computed at

2019-01-15 09:47:14

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: agm002268005).

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 agm002268005
data_agm002268005
_cell_length_a     5.99364
_cell_length_b     5.74402
_cell_length_c     5.74418
_cell_angle_alpha  40.82729
_cell_angle_beta   76.57816
_cell_angle_gamma  103.42056
_cell_volume       96.50736
_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 0.12499 0.98731 0.86236 1.00000
  Pr2 Pr 0.62500 0.76478 0.63978 1.00000
  Ir1 Ir 0.62500 0.05116 0.92620 1.00000
  Cu1 Cu 0.12501 0.69675 0.57166 1.00000
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