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Ti4FeCo

Alexandria ALEX

Alex-ID: agm070263192 · Space group: C2/m (#12)

Basic Information

Formula
Ti4FeCo
Alex-ID
agm070263192
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
85.27
ų
Cell a
5.2225
Å
Cell b
5.2225
Å
Cell c
5.9741
Å
α angle
73.37
°
β angle
106.63
°
γ angle
146.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4FeCo
Ti
4.00 · 66.7%
Fe
1.00 · 16.7%
Co
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.2553
eV/atom
Corrected total energy
-48.6980
eV
Raw total energy
-48.6980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6773
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC4_634_spg8

Decomposition

Ti2Co Ti6Fe3Co2 Ti

Computed at

2025-04-15 22:28:18

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: agm070263192).

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 agm070263192
data_agm070263192
_cell_length_a     5.22246
_cell_length_b     5.22246
_cell_length_c     5.97409
_cell_angle_alpha  73.36810
_cell_angle_beta   106.63190
_cell_angle_gamma  146.74492
_cell_volume       85.27031
_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 0.34548 0.65452 0.67026 1.00000
  Ti2 Ti 0.34519 0.65481 0.17541 1.00000
  Ti3 Ti 0.65452 0.34548 0.32974 1.00000
  Ti4 Ti 0.65481 0.34519 0.82459 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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