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Ti5Fe4Co7

Alexandria ALEX

Alex-ID: agm008564889 · Space group: R3m (#160)

Basic Information

Formula
Ti5Fe4Co7
Alex-ID
agm008564889
Elements
3
Sites
16
Space group
R3m (#160)
Crystal system
trigonal
Volume
200.62
ų
Cell a
13.7674
Å
Cell b
13.7674
Å
Cell c
13.7674
Å
α angle
17.27
°
β angle
17.27
°
γ angle
17.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Fe4Co7
Ti
5.00 · 31.3%
Fe
4.00 · 25.0%
Co
7.00 · 43.8%

Energy & Stability

Energy above hull
0.0921
eV/atom
Formation energy
-0.1961
eV/atom
Corrected total energy
-126.3289
eV
Raw total energy
-126.3289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3333
Total magnetisation
17.3573
μB

Additional Information

Prototype ID

A4B5C7_1_spg160

Decomposition

TiFe2 Ti3Co5 TiCo3

Computed at

2024-05-09 08:41:01.863514

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: agm008564889).

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 agm008564889
data_agm008564889
_cell_length_a     13.76745
_cell_length_b     13.76745
_cell_length_c     13.76745
_cell_angle_alpha  17.26734
_cell_angle_beta   17.26734
_cell_angle_gamma  17.26734
_cell_volume       200.62376
_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 0.56021 0.56021 0.56021 1.00000
  Ti2 Ti 0.31499 0.31499 0.31499 1.00000
  Ti3 Ti 0.06243 0.06243 0.06243 1.00000
  Ti4 Ti 0.81215 0.81215 0.81215 1.00000
  Ti5 Ti 0.25036 0.25036 0.25036 1.00000
  Fe1 Fe 0.68820 0.68820 0.68820 1.00000
  Fe2 Fe 0.43720 0.43720 0.43720 1.00000
  Fe3 Fe 0.18632 0.18632 0.18632 1.00000
  Fe4 Fe 0.93845 0.93845 0.93845 1.00000
  Co1 Co 0.87365 0.87365 0.87365 1.00000
  Co2 Co 0.62660 0.62660 0.62660 1.00000
  Co3 Co 0.37563 0.37563 0.37563 1.00000
  Co4 Co 0.12441 0.12441 0.12441 1.00000
  Co5 Co 0.00072 0.00072 0.00072 1.00000
  Co6 Co 0.75000 0.75000 0.75000 1.00000
  Co7 Co 0.49869 0.49869 0.49869 1.00000
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