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La2Al2Fe

Alexandria ALEX

Alex-ID: agm002953586 · Space group: P4/mbm (#127)

Basic Information

Formula
La2Al2Fe
Alex-ID
agm002953586
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
226.78
ų
Cell a
6.6378
Å
Cell b
6.6378
Å
Cell c
5.1471
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Al2Fe
Al
4.00 · 40.0%
Fe
2.00 · 20.0%
La
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3610
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-51.3734
eV
Raw total energy
-51.3734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
14.2685
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

LaAl LaAlFe2

Computed at

2017-07-04 21:09:31

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: agm002953586).

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 agm002953586
data_agm002953586
_cell_length_a     6.63782
_cell_length_b     6.63782
_cell_length_c     5.14709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.78429
_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
  Al1 Al 0.35017 0.85017 0.00000 1.00000
  Al2 Al 0.85017 0.64983 0.00000 1.00000
  Al3 Al 0.64983 0.14983 0.00000 1.00000
  Al4 Al 0.14983 0.35017 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  La1 La 0.17278 0.67278 0.50000 1.00000
  La2 La 0.67278 0.82722 0.50000 1.00000
  La3 La 0.82722 0.32722 0.50000 1.00000
  La4 La 0.32722 0.17278 0.50000 1.00000
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