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Ta2NbFe5Co2

Alexandria ALEX

Alex-ID: agm005143385 · Space group: P4/mbm (#127)

Basic Information

Formula
Ta2NbFe5Co2
Alex-ID
agm005143385
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
262.77
ų
Cell a
3.7452
Å
Cell b
8.3762
Å
Cell c
8.3762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2NbFe5Co2
Ta
4.00 · 20.0%
Nb
2.00 · 10.0%
Fe
10.00 · 50.0%
Co
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1719
eV/atom
Formation energy
-0.0164
eV/atom
Corrected total energy
-180.9995
eV
Raw total energy
-180.9995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3343
Total magnetisation
12.1566
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

TaNb3Fe8 Ta3NbFe8 TaCo3 Fe2Co

Computed at

2022-07-14 19:14:34.183747

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: agm005143385).

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 agm005143385
data_agm005143385
_cell_length_a     3.74524
_cell_length_b     8.37615
_cell_length_c     8.37615
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.76567
_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 0.66513 0.16513 1.00000
  Ta2 Ta 0.00000 0.33487 0.83487 1.00000
  Ta3 Ta 0.00000 0.16513 0.33487 1.00000
  Ta4 Ta 0.00000 0.83487 0.66513 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.20839 0.06887 1.00000
  Fe2 Fe 0.50000 0.79161 0.93113 1.00000
  Fe3 Fe 0.50000 0.06887 0.79161 1.00000
  Fe4 Fe 0.50000 0.70839 0.43113 1.00000
  Fe5 Fe 0.50000 0.93113 0.20839 1.00000
  Fe6 Fe 0.50000 0.29161 0.56887 1.00000
  Fe7 Fe 0.50000 0.56887 0.70839 1.00000
  Fe8 Fe 0.50000 0.43113 0.29161 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.13087 0.63087 1.00000
  Co2 Co 0.00000 0.86913 0.36913 1.00000
  Co3 Co 0.00000 0.63087 0.86913 1.00000
  Co4 Co 0.00000 0.36913 0.13087 1.00000
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