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YFe

Alexandria ALEX

Alex-ID: agm004444037 · Space group: Imm2 (#44)

Basic Information

Formula
YFe
Alex-ID
agm004444037
Elements
2
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
258.04
ų
Cell a
11.4660
Å
Cell b
3.6646
Å
Cell c
6.1411
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFe
Y
6.00 · 50.0%
Fe
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
0.1170
eV/atom
Corrected total energy
-88.1506
eV
Raw total energy
-88.1506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
11.2425
Total magnetisation
9.7864
μB

Additional Information

Prototype ID

AB_2179_spg44

Decomposition

YFe2 Y

Computed at

2022-05-30 04:38:23.067975

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: agm004444037).

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 agm004444037
data_agm004444037
_cell_length_a     11.46598
_cell_length_b     3.66459
_cell_length_c     6.14112
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.03855
_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 0.28572 0.00000 0.70215 1.00000
  Y2 Y 0.71428 0.00000 0.70215 1.00000
  Y3 Y 0.78572 0.50000 0.20215 1.00000
  Y4 Y 0.21428 0.50000 0.20215 1.00000
  Y5 Y 0.00000 0.00000 0.92892 1.00000
  Y6 Y 0.50000 0.50000 0.42892 1.00000
  Fe1 Fe 0.40207 0.00000 0.11987 1.00000
  Fe2 Fe 0.59793 0.00000 0.11987 1.00000
  Fe3 Fe 0.90207 0.50000 0.61987 1.00000
  Fe4 Fe 0.09793 0.50000 0.61987 1.00000
  Fe5 Fe 0.00000 0.00000 0.42902 1.00000
  Fe6 Fe 0.50000 0.50000 0.92902 1.00000
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