Navigation

HEAS Data Platform · Materials Science Database

Cu2Pt

Alexandria ALEX

Alex-ID: agm005432264 · Space group: Fd-3m (#227)

Basic Information

Formula
Cu2Pt
Alex-ID
agm005432264
Elements
2
Sites
6
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
78.39
ų
Cell a
4.8038
Å
Cell b
4.8038
Å
Cell c
4.8038
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Pt
Cu
4.00 · 66.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1097
eV/atom
Formation energy
0.0047
eV/atom
Corrected total energy
-28.7875
eV
Raw total energy
-28.7875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2165
eV
DOS at Fermi level
2.5235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1_spg227

Decomposition

Cu3Pt CuPt

Computed at

2023-03-20 16:46:31.829055

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: agm005432264).

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 agm005432264
data_agm005432264
_cell_length_a     4.80385
_cell_length_b     4.80385
_cell_length_c     4.80385
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       78.38852
_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
  Cu1 Cu 0.12500 0.62500 0.12500 1.00000
  Cu2 Cu 0.12500 0.12500 0.62500 1.00000
  Cu3 Cu 0.62500 0.12500 0.12500 1.00000
  Cu4 Cu 0.12500 0.12500 0.12500 1.00000
  Pt1 Pt 0.75000 0.75000 0.75000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
Get direct link