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Ac2CoPt

Alexandria ALEX

Alex-ID: agm005754468 · Space group: Cmcm (#63)

Basic Information

Formula
Ac2CoPt
Alex-ID
agm005754468
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
236.57
ų
Cell a
4.2913
Å
Cell b
4.3434
Å
Cell c
12.8765
Å
α angle
99.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CoPt
Ac
4.00 · 50.0%
Co
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.5743
eV/atom
Corrected total energy
-47.4515
eV
Raw total energy
-47.4515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.5466
Total magnetisation
1.3096
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

Ac4Pt3 AcCo Co

Computed at

2023-07-11 22:49:42.591665

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: agm005754468).

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 agm005754468
data_agm005754468
_cell_length_a     4.29132
_cell_length_b     4.34339
_cell_length_c     12.87655
_cell_angle_alpha  99.70964
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.56666
_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
  Ac1 Ac 0.75000 0.69128 0.38256 1.00000
  Ac2 Ac 0.25000 0.30872 0.61744 1.00000
  Ac3 Ac 0.75000 0.93528 0.87055 1.00000
  Ac4 Ac 0.25000 0.06472 0.12945 1.00000
  Co1 Co 0.25000 0.48409 0.96818 1.00000
  Co2 Co 0.75000 0.51591 0.03182 1.00000
  Pt1 Pt 0.25000 0.18673 0.37346 1.00000
  Pt2 Pt 0.75000 0.81327 0.62654 1.00000
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