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Lu6InFe2

Alexandria ALEX

Alex-ID: agm078307934 · Space group: Immm (#71)

Basic Information

Formula
Lu6InFe2
Alex-ID
agm078307934
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
427.31
ų
Cell a
8.2232
Å
Cell b
8.2232
Å
Cell c
8.2232
Å
α angle
111.30
°
β angle
110.39
°
γ angle
106.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu6InFe2
Lu
12.00 · 66.7%
In
2.00 · 11.1%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.1983
eV/atom
Corrected total energy
-97.2118
eV
Raw total energy
-97.2118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
17.3312
Total magnetisation
3.0064
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Lu12In2Fe3 Lu12In3Fe2 LuFe2

Computed at

2025-01-09 09:26:47

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: agm078307934).

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 agm078307934
data_agm078307934
_cell_length_a     8.22321
_cell_length_b     8.22321
_cell_length_c     8.22321
_cell_angle_alpha  111.30171
_cell_angle_beta   110.39117
_cell_angle_gamma  106.75580
_cell_volume       427.31265
_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 0.94880 0.23186 0.71694 1.00000
  Lu2 Lu 0.05120 0.76814 0.28306 1.00000
  Lu3 Lu 0.51492 0.23186 0.28306 1.00000
  Lu4 Lu 0.48508 0.76814 0.71694 1.00000
  Lu5 Lu 0.18703 0.39002 0.20299 1.00000
  Lu6 Lu 0.81297 0.60998 0.79701 1.00000
  Lu7 Lu 0.18703 0.98404 0.79701 1.00000
  Lu8 Lu 0.81297 0.01596 0.20299 1.00000
  Lu9 Lu 0.31068 0.29016 0.60084 1.00000
  Lu10 Lu 0.68932 0.70984 0.39916 1.00000
  Lu11 Lu 0.68932 0.29016 0.97948 1.00000
  Lu12 Lu 0.31068 0.70984 0.02052 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.88330 0.00000 0.88330 1.00000
  Fe2 Fe 0.11670 0.00000 0.11670 1.00000
  Fe3 Fe 0.38931 0.38931 0.00000 1.00000
  Fe4 Fe 0.61069 0.61069 0.00000 1.00000
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