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Cu4Pt5

Alexandria ALEX

Alex-ID: agm010029409 · Space group: P-1 (#2)

Basic Information

Formula
Cu4Pt5
Alex-ID
agm010029409
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
128.27
ų
Cell a
4.6585
Å
Cell b
4.7532
Å
Cell c
6.1003
Å
α angle
74.98
°
β angle
83.19
°
γ angle
80.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Pt5
Cu
4.00 · 44.4%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.0664
eV/atom
Corrected total energy
-47.6771
eV
Raw total energy
-47.6771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0515
eV
DOS at Fermi level
8.4674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_133_spg12

Decomposition

CuPt3 CuPt

Computed at

2024-03-25 04:57:49.784813

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: agm010029409).

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 agm010029409
data_agm010029409
_cell_length_a     4.65854
_cell_length_b     4.75319
_cell_length_c     6.10033
_cell_angle_alpha  74.97778
_cell_angle_beta   83.19153
_cell_angle_gamma  80.51033
_cell_volume       128.26933
_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 0.33313 0.66537 0.33346 1.00000
  Cu2 Cu 0.66687 0.33463 0.66654 1.00000
  Cu3 Cu 0.44312 0.22115 0.11116 1.00000
  Cu4 Cu 0.55688 0.77885 0.88884 1.00000
  Pt1 Pt 0.22770 0.11191 0.55574 1.00000
  Pt2 Pt 0.77230 0.88809 0.44426 1.00000
  Pt3 Pt 0.12165 0.55104 0.78060 1.00000
  Pt4 Pt 0.87835 0.44896 0.21940 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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