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Ga6CuPt2

Alexandria ALEX

Alex-ID: agm014338052 · Space group: Immm (#71)

Basic Information

Formula
Ga6CuPt2
Alex-ID
agm014338052
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
158.34
ų
Cell a
7.3068
Å
Cell b
7.3068
Å
Cell c
7.3068
Å
α angle
146.50
°
β angle
132.08
°
γ angle
59.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga6CuPt2
Ga
6.00 · 66.7%
Cu
1.00 · 11.1%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.4081
eV/atom
Corrected total energy
-38.1851
eV
Raw total energy
-38.1851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_43_spg12

Decomposition

Ga4CuPt Ga2Pt

Computed at

2025-01-14 11:56:57

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: agm014338052).

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 agm014338052
data_agm014338052
_cell_length_a     7.30675
_cell_length_b     7.30675
_cell_length_c     7.30675
_cell_angle_alpha  146.50471
_cell_angle_beta   132.08326
_cell_angle_gamma  59.72566
_cell_volume       158.34186
_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 0.07954 0.83504 0.24449 1.00000
  Ga2 Ga 0.40945 0.16496 0.24449 1.00000
  Ga3 Ga 0.92046 0.16496 0.75551 1.00000
  Ga4 Ga 0.23950 0.50000 0.73950 1.00000
  Ga5 Ga 0.59055 0.83504 0.75551 1.00000
  Ga6 Ga 0.76050 0.50000 0.26050 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.33587 0.33587 0.00000 1.00000
  Pt2 Pt 0.66413 0.66413 0.00000 1.00000
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