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Lu3FeGe3

Alexandria ALEX

Alex-ID: agm078113809 · Space group: C2/m (#12)

Basic Information

Formula
Lu3FeGe3
Alex-ID
agm078113809
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.67
ų
Cell a
5.6194
Å
Cell b
5.6194
Å
Cell c
13.5251
Å
α angle
70.87
°
β angle
109.13
°
γ angle
136.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3FeGe3
Lu
6.00 · 42.9%
Fe
2.00 · 14.3%
Ge
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7126
eV/atom
Corrected total energy
-81.7325
eV
Raw total energy
-81.7325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
8.7237
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C3_34_spg12

Decomposition

Lu3FeGe3

Computed at

2025-01-09 08:59:15

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: agm078113809).

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 agm078113809
data_agm078113809
_cell_length_a     5.61938
_cell_length_b     5.61938
_cell_length_c     13.52514
_cell_angle_alpha  70.87322
_cell_angle_beta   109.12678
_cell_angle_gamma  136.78658
_cell_volume       273.67368
_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 0.47397 0.52603 0.11854 1.00000
  Lu2 Lu 0.52603 0.47397 0.88146 1.00000
  Lu3 Lu 0.40339 0.59661 0.58152 1.00000
  Lu4 Lu 0.59661 0.40339 0.41848 1.00000
  Lu5 Lu 0.74612 0.25388 0.73058 1.00000
  Lu6 Lu 0.25388 0.74612 0.26942 1.00000
  Fe1 Fe 0.75450 0.24550 0.08621 1.00000
  Fe2 Fe 0.24550 0.75450 0.91379 1.00000
  Ge1 Ge 0.95272 0.04728 0.25656 1.00000
  Ge2 Ge 0.04728 0.95272 0.74344 1.00000
  Ge3 Ge 0.87213 0.12787 0.42509 1.00000
  Ge4 Ge 0.12787 0.87213 0.57491 1.00000
  Ge5 Ge 0.85871 0.14129 0.95382 1.00000
  Ge6 Ge 0.14129 0.85871 0.04618 1.00000
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