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Lu2FeSn2

Alexandria ALEX

Alex-ID: agm002273045 · Space group: C2/m (#12)

Basic Information

Formula
Lu2FeSn2
Alex-ID
agm002273045
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.65
ų
Cell a
4.4073
Å
Cell b
5.8073
Å
Cell c
9.8396
Å
α angle
81.87
°
β angle
77.06
°
γ angle
67.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu2FeSn2
Lu
4.00 · 40.0%
Sn
4.00 · 40.0%
Fe
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-0.4271
eV/atom
Corrected total energy
-55.2917
eV
Raw total energy
-55.2917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
7.3429
Total magnetisation
2.7863
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

Fe LuSn

Computed at

2018-10-08 19:56:49

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: agm002273045).

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 agm002273045
data_agm002273045
_cell_length_a     4.40735
_cell_length_b     5.80726
_cell_length_c     9.83963
_cell_angle_alpha  81.87040
_cell_angle_beta   77.05978
_cell_angle_gamma  67.70440
_cell_volume       226.65051
_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
  Lu1 Lu 0.18302 0.75490 0.87899 1.00000
  Lu2 Lu 0.00054 0.33125 0.66759 1.00000
  Lu3 Lu 0.81698 0.24510 0.12101 1.00000
  Lu4 Lu 0.99946 0.66875 0.33241 1.00000
  Sn1 Sn 0.52835 0.82151 0.12212 1.00000
  Sn2 Sn 0.65656 0.24746 0.43942 1.00000
  Sn3 Sn 0.47165 0.17849 0.87788 1.00000
  Sn4 Sn 0.34344 0.75254 0.56058 1.00000
  Fe1 Fe 0.28196 0.09586 0.34020 1.00000
  Fe2 Fe 0.71804 0.90414 0.65980 1.00000
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