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LuFe

Alexandria ALEX

Alex-ID: agm002371920 · Space group: Fd-3m (#227)

Basic Information

Formula
LuFe
Alex-ID
agm002371920
Elements
2
Sites
8
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
133.86
ų
Cell a
4.5548
Å
Cell b
6.4517
Å
Cell c
4.5553
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuFe
Lu
4.00 · 50.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4777
eV/atom
Formation energy
0.3490
eV/atom
Corrected total energy
-49.1431
eV
Raw total energy
-49.1431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.5981
Total magnetisation
8.4738
μB

Additional Information

Prototype ID

AB_504_spg227

Decomposition

LuFe2 Lu

Computed at

2019-05-30 13:43:05

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: agm002371920).

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 agm002371920
data_agm002371920
_cell_length_a     4.55480
_cell_length_b     6.45172
_cell_length_c     4.55533
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       133.86424
_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 0.25000 0.62501 0.00000 1.00000
  Lu2 Lu 0.75000 0.37499 0.00000 1.00000
  Lu3 Lu 0.75000 0.12501 0.50000 1.00000
  Lu4 Lu 0.25000 0.87499 0.50000 1.00000
  Fe1 Fe 0.25000 0.12498 0.00000 1.00000
  Fe2 Fe 0.75000 0.87502 0.00000 1.00000
  Fe3 Fe 0.75000 0.62498 0.50000 1.00000
  Fe4 Fe 0.25000 0.37502 0.50000 1.00000
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