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Ac2Al3Pt

Alexandria ALEX

Alex-ID: agm003427854 · Space group: Fmmm (#69)

Basic Information

Formula
Ac2Al3Pt
Alex-ID
agm003427854
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
320.16
ų
Cell a
6.4391
Å
Cell b
6.4391
Å
Cell c
8.9344
Å
α angle
110.50
°
β angle
110.50
°
γ angle
91.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Al3Pt
Ac
4.00 · 33.3%
Al
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.6231
eV/atom
Corrected total energy
-58.5608
eV
Raw total energy
-58.5608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0459
eV
DOS at Fermi level
12.2404
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

AcAlPt AcAl2

Computed at

2022-02-12 14:06:41.008901

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: agm003427854).

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 agm003427854
data_agm003427854
_cell_length_a     6.43908
_cell_length_b     6.43908
_cell_length_c     8.93435
_cell_angle_alpha  110.50081
_cell_angle_beta   110.50081
_cell_angle_gamma  91.61160
_cell_volume       320.16337
_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 0.25000 0.50000 1.00000
  Ac2 Ac 0.74002 0.25998 0.00000 1.00000
  Ac3 Ac 0.25000 0.75000 0.50000 1.00000
  Ac4 Ac 0.25998 0.74002 0.00000 1.00000
  Al1 Al 0.83280 0.83280 0.17067 1.00000
  Al2 Al 0.66214 0.66214 0.82933 1.00000
  Al3 Al 0.16720 0.16720 0.82933 1.00000
  Al4 Al 0.33786 0.33786 0.17067 1.00000
  Al5 Al 0.16971 0.16971 0.33942 1.00000
  Al6 Al 0.83029 0.83029 0.66058 1.00000
  Pt1 Pt 0.66631 0.66631 0.33261 1.00000
  Pt2 Pt 0.33369 0.33369 0.66739 1.00000
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