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AcAl3Pt

Alexandria ALEX

Alex-ID: agm005806502 · Space group: I4mm (#107)

Basic Information

Formula
AcAl3Pt
Alex-ID
agm005806502
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
107.52
ų
Cell a
4.4549
Å
Cell b
4.4548
Å
Cell c
6.2590
Å
α angle
69.27
°
β angle
69.27
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAl3Pt
Ac
1.00 · 20.0%
Al
3.00 · 60.0%
Pt
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8036
eV/atom
Corrected total energy
-25.4511
eV
Raw total energy
-25.4511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0468
eV
DOS at Fermi level
2.5179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

AcAl3Pt

Computed at

2023-07-07 12:52:26.732671

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: agm005806502).

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 agm005806502
data_agm005806502
_cell_length_a     4.45489
_cell_length_b     4.45483
_cell_length_c     6.25901
_cell_angle_alpha  69.27328
_cell_angle_beta   69.27393
_cell_angle_gamma  90.05847
_cell_volume       107.51905
_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 0.39134 0.19484 0.92163 1.00000
  Al1 Al 0.64447 0.94802 0.41665 1.00000
  Al2 Al 0.14450 0.44791 0.41665 1.00000
  Al3 Al 0.79678 0.60030 0.11138 1.00000
  Pt1 Pt 0.03067 0.83412 0.64482 1.00000
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