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Ga(CuPt4)2

Alexandria ALEX

Alex-ID: agm005966444 · Space group: C2/m (#12)

Basic Information

Formula
Ga(CuPt4)2
Alex-ID
agm005966444
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.09
ų
Cell a
3.9700
Å
Cell b
6.1641
Å
Cell c
7.2759
Å
α angle
104.87
°
β angle
105.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(CuPt4)2
Ga
1.00 · 9.1%
Cu
2.00 · 18.2%
Pt
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.1616
eV/atom
Corrected total energy
-61.8315
eV
Raw total energy
-61.8315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1376
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

CuPt3 GaPt3 CuPt

Computed at

2023-09-26 14:10:31

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: agm005966444).

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 agm005966444
data_agm005966444
_cell_length_a     3.96996
_cell_length_b     6.16413
_cell_length_c     7.27593
_cell_angle_alpha  104.87234
_cell_angle_beta   105.83181
_cell_angle_gamma  90.00000
_cell_volume       165.08893
_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 0.00000 0.00000 1.00000
  Cu1 Cu 0.22669 0.63549 0.45337 1.00000
  Cu2 Cu 0.77331 0.36451 0.54663 1.00000
  Pt1 Pt 0.59477 0.44884 0.18955 1.00000
  Pt2 Pt 0.31916 0.08503 0.63832 1.00000
  Pt3 Pt 0.13891 0.18971 0.27781 1.00000
  Pt4 Pt 0.04762 0.72687 0.09524 1.00000
  Pt5 Pt 0.86109 0.81029 0.72219 1.00000
  Pt6 Pt 0.68084 0.91497 0.36168 1.00000
  Pt7 Pt 0.40523 0.55116 0.81045 1.00000
  Pt8 Pt 0.95238 0.27313 0.90476 1.00000
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