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Lu3Ti2Fe7

Alexandria ALEX

Alex-ID: agm101836244 · Space group: R-3m (#166)

Basic Information

Formula
Lu3Ti2Fe7
Alex-ID
agm101836244
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.34
ų
Cell a
8.4548
Å
Cell b
8.4548
Å
Cell c
8.4548
Å
α angle
35.85
°
β angle
35.85
°
γ angle
35.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3Ti2Fe7
Lu
3.00 · 25.0%
Ti
2.00 · 16.7%
Fe
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-0.1495
eV/atom
Corrected total energy
-90.3862
eV
Raw total energy
-90.3861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1314
Total magnetisation
9.1774
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

TiFe Lu LuFe2

Computed at

2025-05-17 15:59:04

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: agm101836244).

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 agm101836244
data_agm101836244
_cell_length_a     8.45475
_cell_length_b     8.45475
_cell_length_c     8.45475
_cell_angle_alpha  35.84666
_cell_angle_beta   35.84666
_cell_angle_gamma  35.84666
_cell_volume       185.33619
_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
  Lu2 Lu 0.85850 0.85850 0.85850 1.00000
  Lu3 Lu 0.14150 0.14150 0.14150 1.00000
  Ti1 Ti 0.66633 0.66633 0.66633 1.00000
  Ti2 Ti 0.33367 0.33367 0.33367 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.41560 0.41560 0.91670 1.00000
  Fe3 Fe 0.91670 0.41560 0.41560 1.00000
  Fe4 Fe 0.41560 0.91670 0.41560 1.00000
  Fe5 Fe 0.58440 0.58440 0.08330 1.00000
  Fe6 Fe 0.58440 0.08330 0.58440 1.00000
  Fe7 Fe 0.08330 0.58440 0.58440 1.00000
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