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Lu(Fe5Si)2

Alexandria ALEX

Alex-ID: agm003213367 · Space group: Immm (#71)

Basic Information

Formula
Lu(Fe5Si)2
Alex-ID
agm003213367
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
162.07
ų
Cell a
4.7443
Å
Cell b
6.3079
Å
Cell c
6.3079
Å
α angle
98.50
°
β angle
112.09
°
γ angle
67.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu(Fe5Si)2
Lu
1.00 · 7.7%
Fe
10.00 · 76.9%
Si
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.2583
eV/atom
Corrected total energy
-103.3522
eV
Raw total energy
-103.3522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
9.5460
Total magnetisation
20.3461
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

Lu(FeSi)2 Fe

Computed at

2021-12-04 21:52:09.867864

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: agm003213367).

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 agm003213367
data_agm003213367
_cell_length_a     4.74435
_cell_length_b     6.30789
_cell_length_c     6.30789
_cell_angle_alpha  98.49827
_cell_angle_beta   112.09013
_cell_angle_gamma  67.90987
_cell_volume       162.07327
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.63920 0.36080 0.63920 1.00000
  Fe2 Fe 0.36080 0.63920 0.36080 1.00000
  Fe3 Fe 0.00000 0.35349 0.35349 1.00000
  Fe4 Fe 0.00000 0.64651 0.64651 1.00000
  Fe5 Fe 0.50000 0.79504 0.79504 1.00000
  Fe6 Fe 0.50000 0.20496 0.20496 1.00000
  Fe7 Fe 0.50000 0.00000 0.50000 1.00000
  Fe8 Fe 0.00000 0.00000 0.50000 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.73280 0.76720 0.23280 1.00000
  Si2 Si 0.26720 0.23280 0.76720 1.00000
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