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Ac2Al5Cu

Alexandria ALEX

Alex-ID: agm005991985 · Space group: Cmcm (#63)

Basic Information

Formula
Ac2Al5Cu
Alex-ID
agm005991985
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
372.20
ų
Cell a
4.6310
Å
Cell b
8.9464
Å
Cell c
9.3005
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Al5Cu
Ac
4.00 · 25.0%
Al
10.00 · 62.5%
Cu
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-0.3073
eV/atom
Corrected total energy
-67.1258
eV
Raw total energy
-67.1258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0455
eV
DOS at Fermi level
7.6298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

AcAl2 AcAl3Cu

Computed at

2023-09-06 08:54:05

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: agm005991985).

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 agm005991985
data_agm005991985
_cell_length_a     4.63101
_cell_length_b     8.94637
_cell_length_c     9.30055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.00011
_cell_volume       372.19886
_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 0.79740 0.59481 0.75000 1.00000
  Ac2 Ac 0.20260 0.40519 0.25000 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.18519 0.37039 0.89203 1.00000
  Al2 Al 0.81481 0.62961 0.10797 1.00000
  Al3 Al 0.18519 0.37039 0.60797 1.00000
  Al4 Al 0.81481 0.62961 0.39203 1.00000
  Al5 Al 0.35543 0.71085 0.97856 1.00000
  Al6 Al 0.64457 0.28915 0.02144 1.00000
  Al7 Al 0.35543 0.71085 0.52144 1.00000
  Al8 Al 0.64457 0.28915 0.47856 1.00000
  Al9 Al 0.58563 0.17125 0.75000 1.00000
  Al10 Al 0.41437 0.82875 0.25000 1.00000
  Cu1 Cu 0.43853 0.87706 0.75000 1.00000
  Cu2 Cu 0.56147 0.12294 0.25000 1.00000
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