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Pa2GaPt3

Alexandria ALEX

Alex-ID: agm003427833 · Space group: Fmmm (#69)

Basic Information

Formula
Pa2GaPt3
Alex-ID
agm003427833
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
234.22
ų
Cell a
5.5986
Å
Cell b
5.5986
Å
Cell c
8.5591
Å
α angle
102.60
°
β angle
102.60
°
γ angle
109.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2GaPt3
Pa
4.00 · 33.3%
Ga
2.00 · 16.7%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.9274
eV/atom
Corrected total energy
-91.7108
eV
Raw total energy
-91.7108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
9.8380
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_869_spg69

Decomposition

Pa3(GaPt2)2 PaPt2

Computed at

2022-02-13 05:13:14.394253

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: agm003427833).

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 agm003427833
data_agm003427833
_cell_length_a     5.59859
_cell_length_b     5.59859
_cell_length_c     8.55908
_cell_angle_alpha  102.60042
_cell_angle_beta   102.60042
_cell_angle_gamma  109.45021
_cell_volume       234.22480
_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 0.25000 0.75000 0.50000 1.00000
  Pa2 Pa 0.77176 0.77176 0.00000 1.00000
  Pa3 Pa 0.75000 0.25000 0.50000 1.00000
  Pa4 Pa 0.22824 0.22824 0.00000 1.00000
  Ga1 Ga 0.66571 0.66571 0.33142 1.00000
  Ga2 Ga 0.33429 0.33429 0.66858 1.00000
  Pt1 Pt 0.34980 0.82333 0.17313 1.00000
  Pt2 Pt 0.17667 0.65020 0.82687 1.00000
  Pt3 Pt 0.65020 0.17667 0.82687 1.00000
  Pt4 Pt 0.82333 0.34980 0.17313 1.00000
  Pt5 Pt 0.17297 0.17297 0.34594 1.00000
  Pt6 Pt 0.82703 0.82703 0.65406 1.00000
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