Navigation

HEAS Data Platform · Materials Science Database

Y4Fe

Alexandria ALEX

Alex-ID: agm005409003 · Space group: I4/m (#87)

Basic Information

Formula
Y4Fe
Alex-ID
agm005409003
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
136.52
ų
Cell a
5.6458
Å
Cell b
5.6458
Å
Cell c
5.6458
Å
α angle
105.66
°
β angle
105.66
°
γ angle
117.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Fe
Y
4.00 · 80.0%
Fe
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2454
eV/atom
Formation energy
0.2263
eV/atom
Corrected total energy
-33.1836
eV
Raw total energy
-33.1836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.7824
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4_275_spg87

Decomposition

YFe2 Y

Computed at

2023-03-17 16:07:34.108381

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: agm005409003).

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 agm005409003
data_agm005409003
_cell_length_a     5.64583
_cell_length_b     5.64583
_cell_length_c     5.64583
_cell_angle_alpha  105.66043
_cell_angle_beta   105.66043
_cell_angle_gamma  117.39543
_cell_volume       136.52240
_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 0.82077 0.66213 0.48290 1.00000
  Y2 Y 0.17923 0.33787 0.51710 1.00000
  Y3 Y 0.66213 0.17923 0.84136 1.00000
  Y4 Y 0.33787 0.82077 0.15864 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
Get direct link