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AlCuPt5

Alexandria ALEX

Alex-ID: agm003758570 · Space group: C2/c (#15)

Basic Information

Formula
AlCuPt5
Alex-ID
agm003758570
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
223.41
ų
Cell a
7.3571
Å
Cell b
7.3571
Å
Cell c
7.9080
Å
α angle
47.81
°
β angle
47.81
°
γ angle
73.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCuPt5
Al
2.00 · 14.3%
Cu
2.00 · 14.3%
Pt
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2403
eV/atom
Formation energy
-0.1933
eV/atom
Corrected total energy
-79.3973
eV
Raw total energy
-79.3973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
10.8302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_362_spg15

Decomposition

CuPt3 CuPt AlPt3

Computed at

2022-04-19 13:02:58.776965

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: agm003758570).

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 agm003758570
data_agm003758570
_cell_length_a     7.35711
_cell_length_b     7.35711
_cell_length_c     7.90803
_cell_angle_alpha  47.81081
_cell_angle_beta   47.81081
_cell_angle_gamma  73.68994
_cell_volume       223.40781
_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
  Al1 Al 0.54703 0.45297 0.25000 1.00000
  Al2 Al 0.45297 0.54703 0.75000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.67318 0.89217 0.01648 1.00000
  Pt2 Pt 0.20790 0.52773 0.62832 1.00000
  Pt3 Pt 0.89217 0.67318 0.51648 1.00000
  Pt4 Pt 0.82037 0.17963 0.25000 1.00000
  Pt5 Pt 0.47227 0.79210 0.87168 1.00000
  Pt6 Pt 0.52773 0.20790 0.12832 1.00000
  Pt7 Pt 0.17963 0.82037 0.75000 1.00000
  Pt8 Pt 0.10783 0.32682 0.48352 1.00000
  Pt9 Pt 0.79210 0.47227 0.37168 1.00000
  Pt10 Pt 0.32682 0.10783 0.98352 1.00000
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