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FeCu2Sn

Alexandria ALEX

Alex-ID: agm002829706 · Space group: I-42d (#122)

Basic Information

Formula
FeCu2Sn
Alex-ID
agm002829706
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
126.89
ų
Cell a
3.6994
Å
Cell b
3.6994
Å
Cell c
9.6335
Å
α angle
78.93
°
β angle
78.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCu2Sn
Sn
2.00 · 25.0%
Cu
4.00 · 50.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4423
eV/atom
Formation energy
0.4414
eV/atom
Corrected total energy
-38.0396
eV
Raw total energy
-38.0396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
6.2224
Total magnetisation
4.6003
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Cu FeSn

Computed at

2023-03-25 12:35:57.340530

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: agm002829706).

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 agm002829706
data_agm002829706
_cell_length_a     3.69941
_cell_length_b     3.69941
_cell_length_c     9.63354
_cell_angle_alpha  78.93010
_cell_angle_beta   78.93010
_cell_angle_gamma  90.00000
_cell_volume       126.88725
_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
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.60694 0.12500 0.25000 1.00000
  Cu2 Cu 0.14306 0.62500 0.25000 1.00000
  Cu3 Cu 0.37500 0.39306 0.75000 1.00000
  Cu4 Cu 0.87500 0.85694 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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