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GaFe4Pt5

Alexandria ALEX

Alex-ID: agm006111730 · Space group: P4/mmm (#123)

Basic Information

Formula
GaFe4Pt5
Alex-ID
agm006111730
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
142.47
ų
Cell a
2.7770
Å
Cell b
2.7770
Å
Cell c
18.4744
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaFe4Pt5
Ga
1.00 · 10.0%
Fe
4.00 · 40.0%
Pt
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.2698
eV/atom
Corrected total energy
-70.0186
eV
Raw total energy
-70.0186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
6.5721
Total magnetisation
0.0458
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

GaFe5Pt6 GaPt

Computed at

2023-10-11 00:21:08

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: agm006111730).

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 agm006111730
data_agm006111730
_cell_length_a     2.77701
_cell_length_b     2.77701
_cell_length_c     18.47442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.47081
_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
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.20202 1.00000
  Fe2 Fe 0.00000 0.00000 0.40075 1.00000
  Fe3 Fe 0.00000 0.00000 0.59925 1.00000
  Fe4 Fe 0.00000 0.00000 0.79798 1.00000
  Pt1 Pt 0.50000 0.50000 0.10070 1.00000
  Pt2 Pt 0.50000 0.50000 0.30056 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.50000 0.50000 0.69944 1.00000
  Pt5 Pt 0.50000 0.50000 0.89930 1.00000
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