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Ta2Nb5Fe2Tc

Alexandria ALEX

Alex-ID: agm005143386 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ta2Nb5Fe2Tc
Alex-ID
agm005143386
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
337.99
ų
Cell a
3.2249
Å
Cell b
10.2374
Å
Cell c
10.2374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Nb5Fe2Tc
Ta
4.00 · 20.0%
Nb
10.00 · 50.0%
Fe
4.00 · 20.0%
Tc
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2121
eV/atom
Formation energy
0.0333
eV/atom
Corrected total energy
-202.0241
eV
Raw total energy
-202.0241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5315
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

TaNbTc Nb8Tc Nb6Fe7 Ta6Fe7

Computed at

2022-07-14 19:03:04.822004

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: agm005143386).

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 agm005143386
data_agm005143386
_cell_length_a     3.22495
_cell_length_b     10.23740
_cell_length_c     10.23740
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.98881
_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 0.67504 0.17504 1.00000
  Ta2 Ta 0.00000 0.32496 0.82496 1.00000
  Ta3 Ta 0.00000 0.17504 0.32496 1.00000
  Ta4 Ta 0.00000 0.82496 0.67504 1.00000
  Nb1 Nb 0.50000 0.20309 0.06339 1.00000
  Nb2 Nb 0.50000 0.79691 0.93661 1.00000
  Nb3 Nb 0.50000 0.06339 0.79691 1.00000
  Nb4 Nb 0.50000 0.70309 0.43661 1.00000
  Nb5 Nb 0.50000 0.93661 0.20309 1.00000
  Nb6 Nb 0.50000 0.29691 0.56339 1.00000
  Nb7 Nb 0.50000 0.56339 0.70309 1.00000
  Nb8 Nb 0.50000 0.43661 0.29691 1.00000
  Nb9 Nb 0.50000 0.50000 0.00000 1.00000
  Nb10 Nb 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.12876 0.62876 1.00000
  Fe2 Fe 0.00000 0.87124 0.37124 1.00000
  Fe3 Fe 0.00000 0.62876 0.87124 1.00000
  Fe4 Fe 0.00000 0.37124 0.12876 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.50000 0.50000 1.00000
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