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GaPt5

Alexandria ALEX

Alex-ID: agm008232158 · Space group: Pmmn (#59)

Basic Information

Formula
GaPt5
Alex-ID
agm008232158
Elements
2
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
185.82
ų
Cell a
3.9465
Å
Cell b
5.6080
Å
Cell c
8.3961
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaPt5
Ga
2.00 · 16.7%
Pt
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-0.2384
eV/atom
Corrected total energy
-69.7993
eV
Raw total energy
-69.7993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_490_spg59

Decomposition

GaPt3 Pt

Computed at

2024-05-11 07:40:18.890300

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: agm008232158).

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 agm008232158
data_agm008232158
_cell_length_a     3.94648
_cell_length_b     5.60802
_cell_length_c     8.39609
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.82205
_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 0.50000 0.63020 0.00000 1.00000
  Ga2 Ga 0.00000 0.36980 0.50000 1.00000
  Pt1 Pt 0.50000 0.13310 0.00000 1.00000
  Pt2 Pt 0.00000 0.86690 0.50000 1.00000
  Pt3 Pt 0.00000 0.87155 0.16230 1.00000
  Pt4 Pt 0.50000 0.12845 0.66230 1.00000
  Pt5 Pt 0.50000 0.12845 0.33770 1.00000
  Pt6 Pt 0.00000 0.87155 0.83770 1.00000
  Pt7 Pt 0.00000 0.37563 0.16750 1.00000
  Pt8 Pt 0.50000 0.62437 0.66750 1.00000
  Pt9 Pt 0.50000 0.62437 0.33250 1.00000
  Pt10 Pt 0.00000 0.37563 0.83250 1.00000
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