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YAl3Fe2

Alexandria ALEX

Alex-ID: agm005285907 · Space group: Amm2 (#38)

Basic Information

Formula
YAl3Fe2
Alex-ID
agm005285907
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
100.89
ų
Cell a
2.7465
Å
Cell b
6.6781
Å
Cell c
6.6781
Å
α angle
73.12
°
β angle
65.87
°
γ angle
65.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAl3Fe2
Y
1.00 · 16.7%
Al
3.00 · 50.0%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3333
eV/atom
Formation energy
-0.0844
eV/atom
Corrected total energy
-35.1313
eV
Raw total energy
-35.1313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
5.1994
Total magnetisation
1.7757
μB

Additional Information

Prototype ID

AB2C3_1676_spg38

Decomposition

Y(AlFe)6 YAlFe2 YAl2

Computed at

2023-04-20 20:27:49.307575

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: agm005285907).

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 agm005285907
data_agm005285907
_cell_length_a     2.74647
_cell_length_b     6.67814
_cell_length_c     6.67814
_cell_angle_alpha  73.11758
_cell_angle_beta   65.87020
_cell_angle_gamma  65.87021
_cell_volume       100.89181
_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
  Y1 Y 1.00000 0.11274 0.88726 1.00000
  Al1 Al 0.00000 0.71895 0.28105 1.00000
  Al2 Al 0.39747 0.25310 0.35061 1.00000
  Al3 Al 0.60253 0.64939 0.74690 1.00000
  Fe1 Fe 0.94485 0.48991 0.06441 1.00000
  Fe2 Fe 0.05515 0.93559 0.51009 1.00000
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