Navigation

HEAS Data Platform · Materials Science Database

AlCoPt6

Alexandria ALEX

Alex-ID: agm005756591 · Space group: P4/mmm (#123)

Basic Information

Formula
AlCoPt6
Alex-ID
agm005756591
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
119.28
ų
Cell a
3.9059
Å
Cell b
3.9059
Å
Cell c
7.8184
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCoPt6
Al
1.00 · 12.5%
Co
1.00 · 12.5%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.3283
eV/atom
Corrected total energy
-50.0236
eV
Raw total energy
-50.0236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
9.7115
Total magnetisation
3.5488
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

CoPt2 AlPt3 Pt

Computed at

2023-07-24 15:52:41.515345

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: agm005756591).

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 agm005756591
data_agm005756591
_cell_length_a     3.90590
_cell_length_b     3.90590
_cell_length_c     7.81840
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.27774
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.50000 0.00000 0.25178 1.00000
  Pt4 Pt 0.50000 0.00000 0.74822 1.00000
  Pt5 Pt 0.00000 0.50000 0.25178 1.00000
  Pt6 Pt 0.00000 0.50000 0.74822 1.00000
Get direct link