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La3Fe2Sn3

Alexandria ALEX

Alex-ID: agm002274705 · Space group: C2/m (#12)

Basic Information

Formula
La3Fe2Sn3
Alex-ID
agm002274705
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.85
ų
Cell a
4.4918
Å
Cell b
5.2707
Å
Cell c
8.9966
Å
α angle
100.07
°
β angle
104.46
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Fe2Sn3
Fe
2.00 · 25.0%
Sn
3.00 · 37.5%
La
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1591
eV/atom
Formation energy
-0.4516
eV/atom
Corrected total energy
-47.3290
eV
Raw total energy
-47.3290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
5.8727
Total magnetisation
2.1661
μB

Additional Information

Prototype ID

A2B3C3_1_spg12

Decomposition

Fe LaSn

Computed at

2019-01-15 22:17:16

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: agm002274705).

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 agm002274705
data_agm002274705
_cell_length_a     4.49182
_cell_length_b     5.27065
_cell_length_c     8.99659
_cell_angle_alpha  100.06946
_cell_angle_beta   104.46340
_cell_angle_gamma  90.00839
_cell_volume       202.85080
_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
  Fe1 Fe 0.78089 0.93276 0.56117 1.00000
  Fe2 Fe 0.21911 0.06724 0.43883 1.00000
  Sn1 Sn 0.35902 0.93217 0.71746 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.64098 0.06783 0.28254 1.00000
  La1 La 0.83630 0.42069 0.67206 1.00000
  La2 La 0.16370 0.57931 0.32794 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
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