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Lu3Ti2Co7

Alexandria ALEX

Alex-ID: agm101392005 · Space group: R-3m (#166)

Basic Information

Formula
Lu3Ti2Co7
Alex-ID
agm101392005
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
178.52
ų
Cell a
8.1893
Å
Cell b
8.1893
Å
Cell c
8.1893
Å
α angle
37.03
°
β angle
37.03
°
γ angle
37.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3Ti2Co7
Lu
3.00 · 25.0%
Ti
2.00 · 16.7%
Co
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.2779
eV/atom
Corrected total energy
-82.5544
eV
Raw total energy
-82.5544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
11.0404
Total magnetisation
3.2256
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

LuCo2 TiCo LuCo

Computed at

2025-05-17 15:46:47

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: agm101392005).

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 agm101392005
data_agm101392005
_cell_length_a     8.18933
_cell_length_b     8.18933
_cell_length_c     8.18933
_cell_angle_alpha  37.03388
_cell_angle_beta   37.03388
_cell_angle_gamma  37.03388
_cell_volume       178.52317
_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 0.85889 0.85889 0.85889 1.00000
  Lu3 Lu 0.14111 0.14111 0.14111 1.00000
  Ti1 Ti 0.66597 0.66597 0.66597 1.00000
  Ti2 Ti 0.33403 0.33403 0.33403 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.41602 0.41602 0.91674 1.00000
  Co3 Co 0.91674 0.41602 0.41602 1.00000
  Co4 Co 0.41602 0.91674 0.41602 1.00000
  Co5 Co 0.58398 0.58398 0.08326 1.00000
  Co6 Co 0.58398 0.08326 0.58398 1.00000
  Co7 Co 0.08326 0.58398 0.58398 1.00000
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