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TaNbFe

Alexandria ALEX

Alex-ID: agm003608902 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
TaNbFe
Alex-ID
agm003608902
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
104.81
ų
Cell a
4.2047
Å
Cell b
4.2065
Å
Cell c
6.6380
Å
α angle
71.40
°
β angle
71.42
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNbFe
Ta
2.00 · 33.3%
Nb
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4160
eV/atom
Formation energy
0.2732
eV/atom
Corrected total energy
-59.1309
eV
Raw total energy
-59.1309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
3.4045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_696_spg139

Decomposition

TaNb5 TaNb10 Ta6Fe7

Computed at

2022-03-06 18:04:40.908126

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: agm003608902).

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 agm003608902
data_agm003608902
_cell_length_a     4.20467
_cell_length_b     4.20649
_cell_length_c     6.63801
_cell_angle_alpha  71.40400
_cell_angle_beta   71.42117
_cell_angle_gamma  89.94069
_cell_volume       104.81405
_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 0.15442 0.59437 0.60844 1.00000
  Ta2 Ta 0.65400 0.09473 0.60854 1.00000
  Nb1 Nb 0.40424 0.84431 0.10850 1.00000
  Nb2 Nb 0.90424 0.34425 0.10850 1.00000
  Fe1 Fe 0.27576 0.21595 0.36529 1.00000
  Fe2 Fe 0.53269 0.47291 0.85171 1.00000
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