Navigation

HEAS Data Platform · Materials Science Database

YFeSi

Alexandria ALEX

Alex-ID: agm005478779 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
YFeSi
Alex-ID
agm005478779
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
105.11
ų
Cell a
3.8871
Å
Cell b
3.8871
Å
Cell c
6.9564
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFeSi
Y
2.00 · 33.3%
Fe
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2827
eV/atom
Formation energy
-0.3600
eV/atom
Corrected total energy
-42.8574
eV
Raw total energy
-42.8574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.8765
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

ABC_5_spg129

Decomposition

YFeSi

Computed at

2023-03-21 23:01:09.780592

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: agm005478779).

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 agm005478779
data_agm005478779
_cell_length_a     3.88709
_cell_length_b     3.88709
_cell_length_c     6.95636
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       105.10676
_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 0.50000 0.00000 0.67103 1.00000
  Y2 Y 0.00000 0.50000 0.32897 1.00000
  Fe1 Fe 0.50000 0.00000 0.19332 1.00000
  Fe2 Fe 0.00000 0.50000 0.80668 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
Get direct link