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Al4Co3Pt

Alexandria ALEX

Alex-ID: agm005919952 · Space group: P4/mmm (#123)

Basic Information

Formula
Al4Co3Pt
Alex-ID
agm005919952
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
199.42
ų
Cell a
4.1204
Å
Cell b
5.8738
Å
Cell c
8.2397
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Co3Pt
Co
6.00 · 37.5%
Al
8.00 · 50.0%
Pt
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.6681
eV/atom
Corrected total energy
-95.5733
eV
Raw total energy
-95.5733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
7.9509
Total magnetisation
3.0087
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

AlCo AlPt

Computed at

2023-09-14 02:07:17.421885

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: agm005919952).

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 agm005919952
data_agm005919952
_cell_length_a     4.12036
_cell_length_b     5.87382
_cell_length_c     8.23967
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.41887
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.49958 0.00000 0.75000 1.00000
  Co4 Co 0.50042 0.00000 0.25000 1.00000
  Co5 Co 0.49976 0.50000 0.75000 1.00000
  Co6 Co 0.50024 0.50000 0.25000 1.00000
  Al1 Al 0.50000 0.76402 0.00000 1.00000
  Al2 Al 0.50000 0.76402 0.50000 1.00000
  Al3 Al 0.50000 0.23598 0.00000 1.00000
  Al4 Al 0.50000 0.23598 0.50000 1.00000
  Al5 Al 0.99959 0.76400 0.75000 1.00000
  Al6 Al 0.00041 0.76400 0.25000 1.00000
  Al7 Al 0.00041 0.23600 0.25000 1.00000
  Al8 Al 0.99959 0.23600 0.75000 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
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