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LuAl3Fe7Si2

Alexandria ALEX

Alex-ID: agm005226362 · Space group: Cm (#8)

Basic Information

Formula
LuAl3Fe7Si2
Alex-ID
agm005226362
Elements
4
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
169.85
ų
Cell a
6.4116
Å
Cell b
6.4116
Å
Cell c
8.3831
Å
α angle
49.10
°
β angle
49.10
°
γ angle
44.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuAl3Fe7Si2
Lu
1.00 · 7.7%
Al
3.00 · 23.1%
Fe
7.00 · 53.8%
Si
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
-0.2610
eV/atom
Corrected total energy
-89.2355
eV
Raw total energy
-89.2355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
12.4158
Total magnetisation
11.1494
μB

Additional Information

Prototype ID

AB2C3D7_45_spg8

Decomposition

AlFe4 Lu(AlFe)6 Al2Fe3Si Lu(FeSi)2

Computed at

2023-05-06 13:11:10.117370

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: agm005226362).

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 agm005226362
data_agm005226362
_cell_length_a     6.41157
_cell_length_b     6.41157
_cell_length_c     8.38308
_cell_angle_alpha  49.09787
_cell_angle_beta   49.09787
_cell_angle_gamma  44.14474
_cell_volume       169.84887
_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 0.99972 0.99972 0.99672 1.00000
  Al1 Al 0.34943 0.34943 0.63900 1.00000
  Al2 Al 0.64730 0.64730 0.36362 1.00000
  Al3 Al 0.99017 0.99017 0.36895 1.00000
  Fe1 Fe 0.99900 0.99900 0.65261 1.00000
  Fe2 Fe 0.27153 0.27153 0.22112 1.00000
  Fe3 Fe 0.71627 0.71627 0.78490 1.00000
  Fe4 Fe 0.49777 0.49777 0.78778 1.00000
  Fe5 Fe 0.50981 0.50981 0.21781 1.00000
  Fe6 Fe 0.50041 0.00490 0.49337 1.00000
  Fe7 Fe 0.00490 0.50041 0.49337 1.00000
  Si1 Si 0.51022 0.00347 0.99039 1.00000
  Si2 Si 0.00347 0.51022 0.99039 1.00000
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