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TaFeCo4

Alexandria ALEX

Alex-ID: agm005828895 · Space group: P-1 (#2)

Basic Information

Formula
TaFeCo4
Alex-ID
agm005828895
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
143.73
ų
Cell a
5.7437
Å
Cell b
6.7753
Å
Cell c
6.8060
Å
α angle
130.26
°
β angle
125.61
°
γ angle
85.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaFeCo4
Ta
2.00 · 16.7%
Fe
2.00 · 16.7%
Co
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
-0.0364
eV/atom
Corrected total energy
-98.0576
eV
Raw total energy
-98.0576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
11.4578
Total magnetisation
11.9988
μB

Additional Information

Prototype ID

ABC4_2626_spg2

Decomposition

FeCo TaCo3

Computed at

2023-07-28 06:21:07.301352

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: agm005828895).

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 agm005828895
data_agm005828895
_cell_length_a     5.74375
_cell_length_b     6.77534
_cell_length_c     6.80605
_cell_angle_alpha  130.25637
_cell_angle_beta   125.61468
_cell_angle_gamma  85.66392
_cell_volume       143.73320
_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 0.45815 0.42673 0.99336 1.00000
  Ta2 Ta 0.79185 0.32327 0.50664 1.00000
  Fe1 Fe 0.09687 0.07856 0.28064 1.00000
  Fe2 Fe 0.15313 0.67144 0.21936 1.00000
  Co1 Co 0.66738 0.14829 0.69828 1.00000
  Co2 Co 0.49252 0.98005 0.85586 1.00000
  Co3 Co 0.31657 0.81966 0.02124 1.00000
  Co4 Co 0.01935 0.50040 0.38528 1.00000
  Co5 Co 0.23065 0.24960 0.11472 1.00000
  Co6 Co 0.93343 0.93034 0.47876 1.00000
  Co7 Co 0.75748 0.76995 0.64414 1.00000
  Co8 Co 0.58262 0.60171 0.80172 1.00000
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