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Cu2Pt

Alexandria ALEX

Alex-ID: agm005450191 · Space group: I4/mcm (#140)

Basic Information

Formula
Cu2Pt
Alex-ID
agm005450191
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
89.82
ų
Cell a
4.8906
Å
Cell b
4.8906
Å
Cell c
4.8906
Å
α angle
107.84
°
β angle
107.84
°
γ angle
112.78
°

Composition

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

Energy & Stability

Energy above hull
0.2921
eV/atom
Formation energy
0.1871
eV/atom
Corrected total energy
-27.6934
eV
Raw total energy
-27.6934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
4.9646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_65_spg140

Decomposition

Cu3Pt CuPt

Computed at

2023-03-20 16:52:27.452460

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: agm005450191).

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 agm005450191
data_agm005450191
_cell_length_a     4.89056
_cell_length_b     4.89056
_cell_length_c     4.89056
_cell_angle_alpha  107.84173
_cell_angle_beta   107.84173
_cell_angle_gamma  112.78180
_cell_volume       89.81694
_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 0.34340 0.15660 0.50000 1.00000
  Cu2 Cu 0.84340 0.34340 0.18680 1.00000
  Cu3 Cu 0.15660 0.65660 0.81320 1.00000
  Cu4 Cu 0.65660 0.84340 0.50000 1.00000
  Pt1 Pt 0.25000 0.25000 0.00000 1.00000
  Pt2 Pt 0.75000 0.75000 0.00000 1.00000
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