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Ta3NbFe8

Alexandria ALEX

Alex-ID: agm050418450 · Space group: R3m (#160)

Basic Information

Formula
Ta3NbFe8
Alex-ID
agm050418450
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
157.70
ų
Cell a
8.3384
Å
Cell b
8.3384
Å
Cell c
8.3384
Å
α angle
33.55
°
β angle
33.55
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3NbFe8
Ta
3.00 · 25.0%
Nb
1.00 · 8.3%
Fe
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1960
eV/atom
Corrected total energy
-115.6809
eV
Raw total energy
-115.6809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
13.8213
Total magnetisation
10.4054
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Ta3NbFe8

Computed at

2024-11-01 18:17:36.656447

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: agm050418450).

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 agm050418450
data_agm050418450
_cell_length_a     8.33842
_cell_length_b     8.33842
_cell_length_c     8.33842
_cell_angle_alpha  33.54642
_cell_angle_beta   33.54642
_cell_angle_gamma  33.54642
_cell_volume       157.69825
_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 0.62474 0.62474 0.62474 1.00000
  Ta2 Ta 0.00039 0.00039 0.00039 1.00000
  Ta3 Ta 0.49937 0.49937 0.49937 1.00000
  Nb1 Nb 0.12553 0.12553 0.12553 1.00000
  Fe1 Fe 0.56234 0.56234 0.06177 1.00000
  Fe2 Fe 0.06240 0.06240 0.56360 1.00000
  Fe3 Fe 0.56234 0.06177 0.56234 1.00000
  Fe4 Fe 0.06240 0.56360 0.06240 1.00000
  Fe5 Fe 0.81263 0.81263 0.81263 1.00000
  Fe6 Fe 0.31247 0.31247 0.31247 1.00000
  Fe7 Fe 0.06177 0.56234 0.56234 1.00000
  Fe8 Fe 0.56360 0.06240 0.06240 1.00000
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