Navigation

HEAS Data Platform · Materials Science Database

PaIrPt

Alexandria ALEX

Alex-ID: agm017277698 · Space group: Cmcm (#63)

Basic Information

Formula
PaIrPt
Alex-ID
agm017277698
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
116.18
ų
Cell a
5.4065
Å
Cell b
5.4065
Å
Cell c
5.7560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaIrPt
Pa
2.00 · 33.3%
Ir
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.9134
eV/atom
Corrected total energy
-54.3759
eV
Raw total energy
-54.3759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
4.7497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1_spg63

Decomposition

PaPt2 PaIr PaIr3

Computed at

2025-02-02 06:21:47

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: agm017277698).

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 agm017277698
data_agm017277698
_cell_length_a     5.40647
_cell_length_b     5.40647
_cell_length_c     5.75604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  136.32855
_cell_volume       116.17922
_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
  Pa1 Pa 0.66230 0.33770 0.25000 1.00000
  Pa2 Pa 0.33770 0.66230 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.36911 0.63089 0.25000 1.00000
  Pt2 Pt 0.63089 0.36911 0.75000 1.00000
Get direct link