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Ac2Al3CrPt12

Alexandria ALEX

Alex-ID: agm004495992 · Space group: R-3m (#166)

Basic Information

Formula
Ac2Al3CrPt12
Alex-ID
agm004495992
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
353.70
ų
Cell a
9.5373
Å
Cell b
9.5373
Å
Cell c
9.5373
Å
α angle
42.16
°
β angle
42.16
°
γ angle
42.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Al3CrPt12
Ac
2.00 · 11.1%
Al
3.00 · 16.7%
Cr
1.00 · 5.6%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3292
eV/atom
Formation energy
-0.5127
eV/atom
Corrected total energy
-111.3617
eV
Raw total energy
-111.3617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
9.2952
Total magnetisation
2.2796
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

AlPt2 AcAlPt4 AcPt5 Cr3Pt5

Computed at

2022-06-18 08:43:14.845363

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: agm004495992).

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 agm004495992
data_agm004495992
_cell_length_a     9.53734
_cell_length_b     9.53734
_cell_length_c     9.53734
_cell_angle_alpha  42.16343
_cell_angle_beta   42.16343
_cell_angle_gamma  42.16343
_cell_volume       353.69763
_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 0.65457 0.65457 0.65457 1.00000
  Ac2 Ac 0.34543 0.34543 0.34543 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.40754 0.40754 0.81997 1.00000
  Pt2 Pt 0.92851 0.92851 0.34877 1.00000
  Pt3 Pt 0.34877 0.92851 0.92851 1.00000
  Pt4 Pt 0.81997 0.40754 0.40754 1.00000
  Pt5 Pt 0.92851 0.34877 0.92851 1.00000
  Pt6 Pt 0.40754 0.81997 0.40754 1.00000
  Pt7 Pt 0.59246 0.59246 0.18003 1.00000
  Pt8 Pt 0.07149 0.07149 0.65123 1.00000
  Pt9 Pt 0.65123 0.07149 0.07149 1.00000
  Pt10 Pt 0.18003 0.59246 0.59246 1.00000
  Pt11 Pt 0.07149 0.65123 0.07149 1.00000
  Pt12 Pt 0.59246 0.18003 0.59246 1.00000
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