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Ta2FeCo3

Alexandria ALEX

Alex-ID: agm005685906 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ta2FeCo3
Alex-ID
agm005685906
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
76.97
ų
Cell a
4.8063
Å
Cell b
4.8063
Å
Cell c
4.7432
Å
α angle
90.01
°
β angle
120.44
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2FeCo3
Ta
2.00 · 33.3%
Fe
1.00 · 16.7%
Co
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.2150
eV/atom
Corrected total energy
-54.8295
eV
Raw total energy
-54.8295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.1105
Total magnetisation
2.6850
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Ta7Co6 TaFe2 TaCo3

Computed at

2023-08-17 18:20:38.212877

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: agm005685906).

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 agm005685906
data_agm005685906
_cell_length_a     4.80630
_cell_length_b     4.80630
_cell_length_c     4.74318
_cell_angle_alpha  90.01490
_cell_angle_beta   120.44478
_cell_angle_gamma  119.97947
_cell_volume       76.96647
_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 0.74737 0.37366 0.12103 1.00000
  Ta2 Ta 0.25263 0.62634 0.87897 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.50000 0.00000 0.50000 1.00000
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