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Pa3Ga3Ir2Pt

Alexandria ALEX

Alex-ID: agm034406400 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Pa3Ga3Ir2Pt
Alex-ID
agm034406400
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
176.96
ų
Cell a
7.1557
Å
Cell b
7.1557
Å
Cell c
3.9906
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Ga3Ir2Pt
Pa
3.00 · 33.3%
Ga
3.00 · 33.3%
Ir
2.00 · 22.2%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8534
eV/atom
Corrected total energy
-69.0751
eV
Raw total energy
-69.0751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8423
Total magnetisation
0.7097
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

Pa3Ga3Ir2Pt

Computed at

2025-01-25 16:50:54

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: agm034406400).

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 agm034406400
data_agm034406400
_cell_length_a     7.15566
_cell_length_b     7.15566
_cell_length_c     3.99057
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       176.95589
_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 0.58325 0.58325 0.00000 1.00000
  Pa2 Pa 0.41675 0.00000 0.00000 1.00000
  Pa3 Pa 0.00000 0.41675 0.00000 1.00000
  Ga1 Ga 0.00000 0.75177 0.50000 1.00000
  Ga2 Ga 0.75177 0.00000 0.50000 1.00000
  Ga3 Ga 0.24823 0.24823 0.50000 1.00000
  Ir1 Ir 0.33333 0.66667 0.50000 1.00000
  Ir2 Ir 0.66667 0.33333 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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