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Ta6Nb2Fe

Alexandria ALEX

Alex-ID: agm005688146 · Space group: Cccm (#66)

Basic Information

Formula
Ta6Nb2Fe
Alex-ID
agm005688146
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
320.99
ų
Cell a
4.7915
Å
Cell b
8.4219
Å
Cell c
8.4220
Å
α angle
109.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6Nb2Fe
Ta
12.00 · 66.7%
Nb
4.00 · 22.2%
Fe
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2003
eV/atom
Formation energy
0.1433
eV/atom
Corrected total energy
-196.8561
eV
Raw total energy
-196.8561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
21.0144
Total magnetisation
1.9488
μB

Additional Information

Prototype ID

AB2C6_2021_spg15

Decomposition

Ta2Nb Ta7Fe6 Ta

Computed at

2023-07-07 02:21:43.224031

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: agm005688146).

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 agm005688146
data_agm005688146
_cell_length_a     4.79153
_cell_length_b     8.42194
_cell_length_c     8.42199
_cell_angle_alpha  109.18241
_cell_angle_beta   90.00144
_cell_angle_gamma  89.99986
_cell_volume       320.99107
_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 0.50002 0.67797 0.51127 1.00000
  Ta2 Ta 1.00000 0.48872 0.32203 1.00000
  Ta3 Ta 0.49998 0.32203 0.48873 1.00000
  Ta4 Ta 0.00000 0.51128 0.67797 1.00000
  Ta5 Ta 0.00004 0.83050 0.39896 1.00000
  Ta6 Ta 0.50000 0.60106 0.16951 1.00000
  Ta7 Ta 0.99996 0.16950 0.60104 1.00000
  Ta8 Ta 0.50000 0.39894 0.83049 1.00000
  Ta9 Ta 0.00003 0.71303 0.04657 1.00000
  Ta10 Ta 0.49999 0.95345 0.28700 1.00000
  Ta11 Ta 0.99997 0.28697 0.95343 1.00000
  Ta12 Ta 0.50001 0.04655 0.71300 1.00000
  Nb1 Nb 0.50006 0.73021 0.86081 1.00000
  Nb2 Nb 0.99995 0.13918 0.26979 1.00000
  Nb3 Nb 0.49994 0.26979 0.13919 1.00000
  Nb4 Nb 0.00005 0.86082 0.73021 1.00000
  Fe1 Fe 0.25000 0.99999 0.00001 1.00000
  Fe2 Fe 0.75000 0.00001 0.99999 1.00000
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