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Ac3(AlPt2)2

Alexandria ALEX

Alex-ID: agm005646913 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(AlPt2)2
Alex-ID
agm005646913
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.02
ų
Cell a
4.3752
Å
Cell b
6.4395
Å
Cell c
9.0636
Å
α angle
113.24
°
β angle
90.00
°
γ angle
109.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(AlPt2)2
Ac
3.00 · 33.3%
Al
2.00 · 22.2%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-1.0599
eV/atom
Corrected total energy
-53.7077
eV
Raw total energy
-53.7077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_299_spg12

Decomposition

Ac(AlPt)2 AcPt

Computed at

2023-06-26 17:02:39.582532

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: agm005646913).

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 agm005646913
data_agm005646913
_cell_length_a     4.37522
_cell_length_b     6.43949
_cell_length_c     9.06355
_cell_angle_alpha  113.23576
_cell_angle_beta   90.00001
_cell_angle_gamma  109.85971
_cell_volume       218.02114
_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 0.62793 0.25586 0.70289 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.37207 0.74414 0.29711 1.00000
  Al1 Al 0.67780 0.35559 0.35165 1.00000
  Al2 Al 0.32220 0.64441 0.64835 1.00000
  Pt1 Pt 0.70408 0.40816 0.08405 1.00000
  Pt2 Pt 0.29592 0.59184 0.91595 1.00000
  Pt3 Pt 0.90111 0.80222 0.58669 1.00000
  Pt4 Pt 0.09889 0.19778 0.41331 1.00000
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