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Ti4Fe3Tc

Alexandria ALEX

Alex-ID: agm048978643 · Space group: R-3m (#166)

Basic Information

Formula
Ti4Fe3Tc
Alex-ID
agm048978643
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
107.44
ų
Cell a
7.3468
Å
Cell b
7.3468
Å
Cell c
7.3468
Å
α angle
33.47
°
β angle
33.47
°
γ angle
33.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Fe3Tc
Ti
4.00 · 50.0%
Fe
3.00 · 37.5%
Tc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.4326
eV/atom
Corrected total energy
-70.7947
eV
Raw total energy
-70.7947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3872
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4_410_spg12

Decomposition

Ti6FeTc5 Ti6Fe5Tc

Computed at

2025-01-16 18:47:42

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: agm048978643).

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 agm048978643
data_agm048978643
_cell_length_a     7.34681
_cell_length_b     7.34681
_cell_length_c     7.34681
_cell_angle_alpha  33.47437
_cell_angle_beta   33.47437
_cell_angle_gamma  33.47437
_cell_volume       107.44152
_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
  Ti1 Ti 0.12673 0.12673 0.12673 1.00000
  Ti2 Ti 0.62307 0.62307 0.62307 1.00000
  Ti3 Ti 0.87327 0.87327 0.87327 1.00000
  Ti4 Ti 0.37693 0.37693 0.37693 1.00000
  Fe1 Fe 0.75234 0.75234 0.75234 1.00000
  Fe2 Fe 0.24766 0.24766 0.24766 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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