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TaNb2Fe5B2

Alexandria ALEX

Alex-ID: agm005138315 · Space group: P4/mbm (#127)

Basic Information

Formula
TaNb2Fe5B2
Alex-ID
agm005138315
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
230.13
ų
Cell a
2.9621
Å
Cell b
8.8143
Å
Cell c
8.8143
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNb2Fe5B2
Ta
2.00 · 10.0%
Nb
4.00 · 20.0%
Fe
10.00 · 50.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.3851
eV/atom
Corrected total energy
-183.0230
eV
Raw total energy
-183.0230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5384
Total magnetisation
0.3935
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

TaNb3Fe8 NbFeB TaFeB Fe

Computed at

2022-07-14 13:21:26.752645

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: agm005138315).

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 agm005138315
data_agm005138315
_cell_length_a     2.96213
_cell_length_b     8.81427
_cell_length_c     8.81427
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.13237
_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 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.67505 0.17505 1.00000
  Nb2 Nb 0.00000 0.32495 0.82495 1.00000
  Nb3 Nb 0.00000 0.17505 0.32495 1.00000
  Nb4 Nb 0.00000 0.82495 0.67505 1.00000
  Fe1 Fe 0.50000 0.22253 0.07038 1.00000
  Fe2 Fe 0.50000 0.77747 0.92962 1.00000
  Fe3 Fe 0.50000 0.07038 0.77747 1.00000
  Fe4 Fe 0.50000 0.72253 0.42962 1.00000
  Fe5 Fe 0.50000 0.92962 0.22253 1.00000
  Fe6 Fe 0.50000 0.27747 0.57038 1.00000
  Fe7 Fe 0.50000 0.57038 0.72253 1.00000
  Fe8 Fe 0.50000 0.42962 0.27747 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.11913 0.61913 1.00000
  B2 B 0.00000 0.88087 0.38087 1.00000
  B3 B 0.00000 0.61913 0.88087 1.00000
  B4 B 0.00000 0.38087 0.11913 1.00000
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