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Ac3(Al2Cu)2

Alexandria ALEX

Alex-ID: agm005606891 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(Al2Cu)2
Alex-ID
agm005606891
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.26
ų
Cell a
4.3778
Å
Cell b
6.4671
Å
Cell c
8.9828
Å
α angle
97.06
°
β angle
90.00
°
γ angle
109.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(Al2Cu)2
Ac
3.00 · 33.3%
Al
4.00 · 44.4%
Cu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-0.2692
eV/atom
Corrected total energy
-38.0504
eV
Raw total energy
-38.0504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0984
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C4_300_spg12

Decomposition

AcAlCu2 AcAl2 Ac

Computed at

2023-06-26 17:26:40.763439

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: agm005606891).

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 agm005606891
data_agm005606891
_cell_length_a     4.37783
_cell_length_b     6.46713
_cell_length_c     8.98276
_cell_angle_alpha  97.06191
_cell_angle_beta   90.00000
_cell_angle_gamma  109.78354
_cell_volume       237.25767
_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 0.66778 0.33556 0.66398 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.33222 0.66444 0.33602 1.00000
  Al1 Al 0.72137 0.44274 0.06365 1.00000
  Al2 Al 0.27863 0.55726 0.93635 1.00000
  Al3 Al 0.94577 0.89153 0.61834 1.00000
  Al4 Al 0.05423 0.10847 0.38166 1.00000
  Cu1 Cu 0.60910 0.21821 0.27683 1.00000
  Cu2 Cu 0.39090 0.78179 0.72317 1.00000
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