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TaTi4Fe

Alexandria ALEX

Alex-ID: agm005773665 · Space group: C2/m (#12)

Basic Information

Formula
TaTi4Fe
Alex-ID
agm005773665
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.05
ų
Cell a
4.4758
Å
Cell b
5.2002
Å
Cell c
5.3034
Å
α angle
62.70
°
β angle
65.04
°
γ angle
64.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi4Fe
Ta
1.00 · 16.7%
Ti
4.00 · 66.7%
Fe
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.0885
eV/atom
Corrected total energy
-52.4263
eV
Raw total energy
-52.4263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8069
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_684_spg1

Decomposition

TiFe Ta Ti

Computed at

2023-07-31 13:31:20.207172

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: agm005773665).

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 agm005773665
data_agm005773665
_cell_length_a     4.47575
_cell_length_b     5.20019
_cell_length_c     5.30341
_cell_angle_alpha  62.70047
_cell_angle_beta   65.04102
_cell_angle_gamma  64.51056
_cell_volume       95.05061
_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
  Ta1 Ta 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.65118 0.00776 0.68987 1.00000
  Ti2 Ti 0.34882 0.99224 0.31013 1.00000
  Ti3 Ti 0.69890 0.44240 0.15980 1.00000
  Ti4 Ti 0.30110 0.55760 0.84020 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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