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Pa4GaPt

Alexandria ALEX

Alex-ID: agm003754281 · Space group: P4/mcc (#124)

Alexandria Database API

Basic Information

Formula
Pa4GaPt
Alex-ID
agm003754281
Elements
3
Sites
12
Space group
P4/mcc (#124)
Crystal system
tetragonal
Volume
277.41
ų
Cell a
5.6844
Å
Cell b
6.9858
Å
Cell c
6.9858
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4GaPt
Pa
8.00 · 66.7%
Ga
2.00 · 16.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
-0.3699
eV/atom
Corrected total energy
-98.6628
eV
Raw total energy
-98.6628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.9354
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_150_spg124

Decomposition

Pa7Ga Pa2GaPt2 PaGaPt

Computed at

2022-04-18 12:43:52.002761

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: agm003754281).

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 agm003754281
data_agm003754281
_cell_length_a     5.68437
_cell_length_b     6.98581
_cell_length_c     6.98581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.40584
_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 0.00000 0.14273 0.63783 1.00000
  Pa2 Pa 0.00000 0.85727 0.36217 1.00000
  Pa3 Pa 0.00000 0.36217 0.14273 1.00000
  Pa4 Pa 0.00000 0.63783 0.85727 1.00000
  Pa5 Pa 0.50000 0.85727 0.63783 1.00000
  Pa6 Pa 0.50000 0.14273 0.36217 1.00000
  Pa7 Pa 0.50000 0.63783 0.14273 1.00000
  Pa8 Pa 0.50000 0.36217 0.85727 1.00000
  Ga1 Ga 0.25000 0.00000 0.00000 1.00000
  Ga2 Ga 0.75000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25000 0.50000 0.50000 1.00000
  Pt2 Pt 0.75000 0.50000 0.50000 1.00000
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