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Y4AlFe

Alexandria ALEX

Alex-ID: agm005804340 · Space group: C2/c (#15)

Basic Information

Formula
Y4AlFe
Alex-ID
agm005804340
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
312.91
ų
Cell a
6.0561
Å
Cell b
7.6200
Å
Cell c
7.6200
Å
α angle
111.59
°
β angle
99.38
°
γ angle
99.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4AlFe
Y
8.00 · 66.7%
Al
2.00 · 16.7%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.1193
eV/atom
Corrected total energy
-77.5526
eV
Raw total energy
-77.5525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
13.4968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Y6AlFe2 Y2Al

Computed at

2023-07-27 02:46:09.672852

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: agm005804340).

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 agm005804340
data_agm005804340
_cell_length_a     6.05610
_cell_length_b     7.61998
_cell_length_c     7.61998
_cell_angle_alpha  111.59466
_cell_angle_beta   99.38200
_cell_angle_gamma  99.38196
_cell_volume       312.90972
_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 0.89647 0.63338 0.79095 1.00000
  Y2 Y 0.04328 0.94157 0.27164 1.00000
  Y3 Y 0.60353 0.20905 0.36662 1.00000
  Y4 Y 0.45672 0.72836 0.05843 1.00000
  Y5 Y 0.54328 0.27164 0.94157 1.00000
  Y6 Y 0.39647 0.79095 0.63338 1.00000
  Y7 Y 0.95672 0.05843 0.72836 1.00000
  Y8 Y 0.10353 0.36662 0.20905 1.00000
  Al1 Al 0.75000 0.62582 0.37418 1.00000
  Al2 Al 0.25000 0.37418 0.62582 1.00000
  Fe1 Fe 0.25000 0.99851 0.00149 1.00000
  Fe2 Fe 0.75000 0.00149 0.99851 1.00000
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