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Y3(FeSn)2

Alexandria ALEX

Alex-ID: agm009968720 · Space group: Immm (#71)

Basic Information

Formula
Y3(FeSn)2
Alex-ID
agm009968720
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
165.26
ų
Cell a
9.4903
Å
Cell b
9.4903
Å
Cell c
9.4903
Å
α angle
155.42
°
β angle
152.25
°
γ angle
37.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(FeSn)2
Y
3.00 · 42.9%
Fe
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1969
eV/atom
Formation energy
-0.3593
eV/atom
Corrected total energy
-46.8355
eV
Raw total energy
-46.8355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
6.2835
Total magnetisation
3.6900
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

Y5Sn4 Y5Sn3 Fe

Computed at

2024-05-28 23:50:49.494022

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: agm009968720).

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 agm009968720
data_agm009968720
_cell_length_a     9.49026
_cell_length_b     9.49026
_cell_length_c     9.49026
_cell_angle_alpha  155.42284
_cell_angle_beta   152.25483
_cell_angle_gamma  37.39866
_cell_volume       165.26102
_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 0.50000 1.00000
  Y2 Y 0.82031 0.82031 0.00000 1.00000
  Y3 Y 0.17969 0.17969 0.00000 1.00000
  Fe1 Fe 0.94010 0.44010 0.50000 1.00000
  Fe2 Fe 0.05990 0.55990 0.50000 1.00000
  Sn1 Sn 0.35896 0.35896 0.00000 1.00000
  Sn2 Sn 0.64104 0.64104 0.00000 1.00000
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