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Pr2IrPt

Alexandria ALEX

Alex-ID: agm003628892 · Space group: P2_1/m (#11)

Basic Information

Formula
Pr2IrPt
Alex-ID
agm003628892
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
195.49
ų
Cell a
4.3501
Å
Cell b
5.9289
Å
Cell c
8.0749
Å
α angle
110.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2IrPt
Pr
4.00 · 50.0%
Ir
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-0.8435
eV/atom
Corrected total energy
-55.7819
eV
Raw total energy
-55.7819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
4.9736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_141_spg11

Decomposition

Pr5Ir3 PrIr2 PrPt

Computed at

2022-04-14 21:49:35.072987

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: agm003628892).

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 agm003628892
data_agm003628892
_cell_length_a     4.35009
_cell_length_b     5.92893
_cell_length_c     8.07491
_cell_angle_alpha  110.17440
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.48531
_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 0.22141 0.42443 1.00000
  Pr2 Pr 0.25000 0.77859 0.57557 1.00000
  Pr3 Pr 0.25000 0.78344 0.06565 1.00000
  Pr4 Pr 0.75000 0.21656 0.93435 1.00000
  Ir1 Ir 0.25000 0.32935 0.20896 1.00000
  Ir2 Ir 0.75000 0.67065 0.79104 1.00000
  Pt1 Pt 0.75000 0.67155 0.29345 1.00000
  Pt2 Pt 0.25000 0.32845 0.70655 1.00000
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