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Ta2Nb2Fe

Alexandria ALEX

Alex-ID: agm003401436 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ta2Nb2Fe
Alex-ID
agm003401436
Elements
3
Sites
10
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
180.62
ų
Cell a
4.2579
Å
Cell b
4.2579
Å
Cell c
10.4072
Å
α angle
101.80
°
β angle
101.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Nb2Fe
Ta
4.00 · 40.0%
Nb
4.00 · 40.0%
Fe
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3757
eV/atom
Formation energy
0.2778
eV/atom
Corrected total energy
-101.8371
eV
Raw total energy
-101.8371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1449_spg141

Decomposition

Ta2Nb TaNb4 Ta7Fe6

Computed at

2022-02-10 08:08:19.957507

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: agm003401436).

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 agm003401436
data_agm003401436
_cell_length_a     4.25794
_cell_length_b     4.25794
_cell_length_c     10.40725
_cell_angle_alpha  101.80411
_cell_angle_beta   101.80411
_cell_angle_gamma  90.00000
_cell_volume       180.61588
_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 0.82324 0.82324 0.64649 1.00000
  Ta2 Ta 0.57324 0.07324 0.14649 1.00000
  Ta3 Ta 0.92676 0.42676 0.85351 1.00000
  Ta4 Ta 0.17676 0.17676 0.35351 1.00000
  Nb1 Nb 0.42547 0.92547 0.85094 1.00000
  Nb2 Nb 0.67547 0.67547 0.35094 1.00000
  Nb3 Nb 0.32453 0.32453 0.64906 1.00000
  Nb4 Nb 0.07453 0.57453 0.14906 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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