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Cu2Pt5

Alexandria ALEX

Alex-ID: agm007807740 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu2Pt5
Alex-ID
agm007807740
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
102.72
ų
Cell a
13.3149
Å
Cell b
13.3149
Å
Cell c
13.3149
Å
α angle
167.96
°
β angle
167.96
°
γ angle
17.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Pt5
Cu
2.00 · 28.6%
Pt
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-0.0119
eV/atom
Corrected total energy
-38.8435
eV
Raw total energy
-38.8435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
10.1824
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5_7_spg139

Decomposition

CuPt3 CuPt

Computed at

2025-06-22 18:48:32

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: agm007807740).

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 agm007807740
data_agm007807740
_cell_length_a     13.31486
_cell_length_b     13.31486
_cell_length_c     13.31486
_cell_angle_alpha  167.95899
_cell_angle_beta   167.95899
_cell_angle_gamma  17.06019
_cell_volume       102.72127
_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 0.27986 0.27986 0.00000 1.00000
  Cu2 Cu 0.72014 0.72014 0.00000 1.00000
  Pt1 Pt 0.15271 0.15271 0.00000 1.00000
  Pt2 Pt 0.57581 0.57581 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Pt4 Pt 0.42419 0.42419 0.00000 1.00000
  Pt5 Pt 0.84729 0.84729 0.00000 1.00000
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