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Pa6IrPt8

Alexandria ALEX

Alex-ID: agm072913367 · Space group: R-3 (#148)

Basic Information

Formula
Pa6IrPt8
Alex-ID
agm072913367
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
337.90
ų
Cell a
7.4374
Å
Cell b
7.4374
Å
Cell c
7.4374
Å
α angle
67.58
°
β angle
67.58
°
γ angle
67.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6IrPt8
Pa
6.00 · 40.0%
Ir
1.00 · 6.7%
Pt
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2401
eV/atom
Formation energy
-0.7489
eV/atom
Corrected total energy
-125.7908
eV
Raw total energy
-125.7908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Pa3Pt4 PaPt2 PaIr

Computed at

2024-10-06 14:02:25.848626

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: agm072913367).

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 agm072913367
data_agm072913367
_cell_length_a     7.43737
_cell_length_b     7.43737
_cell_length_c     7.43737
_cell_angle_alpha  67.58280
_cell_angle_beta   67.58280
_cell_angle_gamma  67.58280
_cell_volume       337.90346
_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 0.69738 0.38951 0.13517 1.00000
  Pa2 Pa 0.13517 0.69738 0.38951 1.00000
  Pa3 Pa 0.38951 0.13517 0.69738 1.00000
  Pa4 Pa 0.30262 0.61049 0.86483 1.00000
  Pa5 Pa 0.86483 0.30262 0.61049 1.00000
  Pa6 Pa 0.61049 0.86483 0.30262 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.30706 0.30706 0.30706 1.00000
  Pt2 Pt 0.69294 0.69294 0.69294 1.00000
  Pt3 Pt 0.05242 0.43878 0.80694 1.00000
  Pt4 Pt 0.80694 0.05242 0.43878 1.00000
  Pt5 Pt 0.43878 0.80694 0.05242 1.00000
  Pt6 Pt 0.94758 0.56122 0.19306 1.00000
  Pt7 Pt 0.19306 0.94758 0.56122 1.00000
  Pt8 Pt 0.56122 0.19306 0.94758 1.00000
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