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PrInIr

Alexandria ALEX

Alex-ID: agm005683446 · Space group: P2_1/m (#11)

Basic Information

Formula
PrInIr
Alex-ID
agm005683446
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
417.00
ų
Cell a
4.2636
Å
Cell b
7.5546
Å
Cell c
12.9492
Å
α angle
88.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrInIr
Pr
6.00 · 33.3%
In
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.5960
eV/atom
Corrected total energy
-109.2159
eV
Raw total energy
-109.2159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
11.6720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9347_spg11

Decomposition

PrInIr

Computed at

2023-06-17 17:02:23.886756

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: agm005683446).

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 agm005683446
data_agm005683446
_cell_length_a     4.26360
_cell_length_b     7.55458
_cell_length_c     12.94924
_cell_angle_alpha  88.77877
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       416.99654
_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 0.75000 0.53778 0.37691 1.00000
  Pr2 Pr 0.25000 0.95404 0.71408 1.00000
  Pr3 Pr 0.75000 0.04596 0.28592 1.00000
  Pr4 Pr 0.75000 0.65616 0.08125 1.00000
  Pr5 Pr 0.25000 0.46222 0.62309 1.00000
  Pr6 Pr 0.25000 0.34384 0.91875 1.00000
  In1 In 0.25000 0.99467 0.08600 1.00000
  In2 In 0.25000 0.85770 0.45625 1.00000
  In3 In 0.75000 0.62350 0.79641 1.00000
  In4 In 0.75000 0.14230 0.54375 1.00000
  In5 In 0.25000 0.37650 0.20359 1.00000
  In6 In 0.75000 0.00533 0.91400 1.00000
  Ir1 Ir 0.25000 0.75636 0.91446 1.00000
  Ir2 Ir 0.75000 0.25549 0.74980 1.00000
  Ir3 Ir 0.75000 0.75624 0.58343 1.00000
  Ir4 Ir 0.75000 0.24364 0.08554 1.00000
  Ir5 Ir 0.25000 0.24376 0.41657 1.00000
  Ir6 Ir 0.25000 0.74451 0.25020 1.00000
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