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CuPt5

Alexandria ALEX

Alex-ID: agm010159530 · Space group: P-3m1 (#164)

Basic Information

Formula
CuPt5
Alex-ID
agm010159530
Elements
2
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
91.13
ų
Cell a
2.7783
Å
Cell b
2.7783
Å
Cell c
13.6327
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuPt5
Cu
1.00 · 16.7%
Pt
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.0014
eV/atom
Corrected total energy
-34.6083
eV
Raw total energy
-34.6083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_345_spg187

Decomposition

CuPt3 Pt

Computed at

2024-05-11 04:18:47.836332

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: agm010159530).

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 agm010159530
data_agm010159530
_cell_length_a     2.77833
_cell_length_b     2.77833
_cell_length_c     13.63269
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       91.13390
_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 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.66667 0.33333 0.84484 1.00000
  Pt2 Pt 0.33333 0.66667 0.67136 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  Pt4 Pt 0.66667 0.33333 0.32864 1.00000
  Pt5 Pt 0.33333 0.66667 0.15516 1.00000
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