Navigation

HEAS Data Platform · Materials Science Database

AcAl5Cu3

Alexandria ALEX

Alex-ID: agm072286145 · Space group: P6/mmm (#191)

Basic Information

Formula
AcAl5Cu3
Alex-ID
agm072286145
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
170.19
ų
Cell a
4.9738
Å
Cell b
4.9738
Å
Cell c
7.9436
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAl5Cu3
Ac
1.00 · 11.1%
Al
5.00 · 55.6%
Cu
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
-0.1715
eV/atom
Corrected total energy
-36.8596
eV
Raw total energy
-36.8596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

AcAl3Cu2 AcAl5Cu2 Al9Cu13

Computed at

2024-09-23 12:16:30.020029

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: agm072286145).

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 agm072286145
data_agm072286145
_cell_length_a     4.97380
_cell_length_b     4.97380
_cell_length_c     7.94357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       170.18579
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.66667 0.33333 0.77120 1.00000
  Al3 Al 0.33333 0.66667 0.22880 1.00000
  Al4 Al 0.33333 0.66667 0.77120 1.00000
  Al5 Al 0.66667 0.33333 0.22880 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.50000 1.00000
Get direct link