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Ac2Al4Fe

Alexandria ALEX

Alex-ID: agm096499141 · Space group: Pmmm (#47)

Basic Information

Formula
Ac2Al4Fe
Alex-ID
agm096499141
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
175.51
ų
Cell a
4.4284
Å
Cell b
5.1792
Å
Cell c
7.6521
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Al4Fe
Ac
2.00 · 28.6%
Al
4.00 · 57.1%
Fe
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1591
eV/atom
Formation energy
-0.1966
eV/atom
Corrected total energy
-33.0380
eV
Raw total energy
-33.0380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
6.7129
Total magnetisation
0.0119
μB

Additional Information

Prototype ID

AB2C4_6182_spg47

Decomposition

AlFe4 Ac AcAl2

Computed at

2025-04-10 13:35:22

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: agm096499141).

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 agm096499141
data_agm096499141
_cell_length_a     4.42838
_cell_length_b     5.17923
_cell_length_c     7.65212
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.50591
_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 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.16462 1.00000
  Al2 Al 0.50000 0.00000 0.66579 1.00000
  Al3 Al 0.50000 0.00000 0.33421 1.00000
  Al4 Al 0.00000 0.00000 0.83538 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
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