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Al4CrFe5

Alexandria ALEX

Alex-ID: agm006123003 · Space group: P4/mmm (#123)

Basic Information

Formula
Al4CrFe5
Alex-ID
agm006123003
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
116.20
ų
Cell a
2.8396
Å
Cell b
2.8396
Å
Cell c
14.4111
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4CrFe5
Al
4.00 · 40.0%
Cr
1.00 · 10.0%
Fe
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.2612
eV/atom
Corrected total energy
-69.5314
eV
Raw total energy
-69.5314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0836
Total magnetisation
2.3373
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Al3CrFe4 AlFe

Computed at

2023-10-10 16:32:28

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: agm006123003).

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 agm006123003
data_agm006123003
_cell_length_a     2.83956
_cell_length_b     2.83956
_cell_length_c     14.41114
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.19869
_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 0.00000 0.00000 0.20013 1.00000
  Al2 Al 0.00000 0.00000 0.39849 1.00000
  Al3 Al 0.00000 0.00000 0.60151 1.00000
  Al4 Al 0.00000 0.00000 0.79987 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.09386 1.00000
  Fe2 Fe 0.50000 0.50000 0.29887 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Fe4 Fe 0.50000 0.50000 0.70113 1.00000
  Fe5 Fe 0.50000 0.50000 0.90614 1.00000
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