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Ac3CoPt2

Alexandria ALEX

Alex-ID: agm020585685 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ac3CoPt2
Alex-ID
agm020585685
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
657.69
ų
Cell a
4.2259
Å
Cell b
12.3127
Å
Cell c
12.6400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3CoPt2
Ac
12.00 · 50.0%
Co
4.00 · 16.7%
Pt
8.00 · 33.3%

Energy & Stability

Energy above hull
0.1014
eV/atom
Formation energy
-0.7105
eV/atom
Corrected total energy
-143.5525
eV
Raw total energy
-143.5525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
20.3088
Total magnetisation
0.0118
μB

Additional Information

Prototype ID

AB2C3_1909_spg14

Decomposition

Ac4Pt3 AcCo Co

Computed at

2025-04-13 18:53:30

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: agm020585685).

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 agm020585685
data_agm020585685
_cell_length_a     4.22593
_cell_length_b     12.31268
_cell_length_c     12.64000
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       657.69092
_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 0.25000 0.94475 0.87462 1.00000
  Ac2 Ac 0.75000 0.05525 0.12538 1.00000
  Ac3 Ac 0.75000 0.55525 0.37462 1.00000
  Ac4 Ac 0.25000 0.44475 0.62538 1.00000
  Ac5 Ac 0.25000 0.78236 0.19478 1.00000
  Ac6 Ac 0.75000 0.21764 0.80522 1.00000
  Ac7 Ac 0.75000 0.71764 0.69478 1.00000
  Ac8 Ac 0.25000 0.28236 0.30522 1.00000
  Ac9 Ac 0.25000 0.62118 0.94648 1.00000
  Ac10 Ac 0.75000 0.37882 0.05352 1.00000
  Ac11 Ac 0.75000 0.87882 0.44648 1.00000
  Ac12 Ac 0.25000 0.12118 0.55352 1.00000
  Co1 Co 0.25000 0.87886 0.62834 1.00000
  Co2 Co 0.75000 0.12114 0.37166 1.00000
  Co3 Co 0.75000 0.62114 0.12834 1.00000
  Co4 Co 0.25000 0.37886 0.87166 1.00000
  Pt1 Pt 0.25000 0.51603 0.19109 1.00000
  Pt2 Pt 0.75000 0.48397 0.80891 1.00000
  Pt3 Pt 0.75000 0.98397 0.69109 1.00000
  Pt4 Pt 0.25000 0.01603 0.30891 1.00000
  Pt5 Pt 0.25000 0.68392 0.51417 1.00000
  Pt6 Pt 0.75000 0.31608 0.48583 1.00000
  Pt7 Pt 0.75000 0.81608 0.01417 1.00000
  Pt8 Pt 0.25000 0.18392 0.98583 1.00000
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