Navigation

HEAS Data Platform · Materials Science Database

Ga(CuPt2)2

Alexandria ALEX

Alex-ID: agm003457906 · Space group: P1 (#1)

Basic Information

Formula
Ga(CuPt2)2
Alex-ID
agm003457906
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
204.89
ų
Cell a
6.2295
Å
Cell b
5.5162
Å
Cell c
7.1551
Å
α angle
102.24
°
β angle
114.10
°
γ angle
103.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(CuPt2)2
Ga
2.00 · 14.3%
Cu
4.00 · 28.6%
Pt
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0750
eV/atom
Formation energy
-0.2374
eV/atom
Corrected total energy
-74.7266
eV
Raw total energy
-74.7266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0771
eV
DOS at Fermi level
6.8501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_946_spg1

Decomposition

GaPt3 GaCuPt2 CuPt

Computed at

2022-02-17 03:20:09.207727

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: agm003457906).

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 agm003457906
data_agm003457906
_cell_length_a     6.22946
_cell_length_b     5.51616
_cell_length_c     7.15508
_cell_angle_alpha  102.24219
_cell_angle_beta   114.10135
_cell_angle_gamma  103.39863
_cell_volume       204.89203
_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 0.30098 0.59313 0.46747 1.00000
  Ga2 Ga 0.15339 0.94645 0.02695 1.00000
  Cu1 Cu 0.73431 0.50343 0.74459 1.00000
  Cu2 Cu 0.60331 0.88158 0.32523 1.00000
  Cu3 Cu 0.60023 0.38549 0.32763 1.00000
  Cu4 Cu 0.01127 0.29121 0.61450 1.00000
  Pt1 Pt 0.87911 0.17772 0.19304 1.00000
  Pt2 Pt 0.17204 0.45776 0.05126 1.00000
  Pt3 Pt 0.01405 0.78794 0.60907 1.00000
  Pt4 Pt 0.71660 0.00254 0.73496 1.00000
  Pt5 Pt 0.31038 0.10391 0.44837 1.00000
  Pt6 Pt 0.44449 0.22800 0.89631 1.00000
  Pt7 Pt 0.44080 0.72089 0.88898 1.00000
  Pt8 Pt 0.86903 0.66994 0.17164 1.00000
Get direct link