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TaNb2(FeN2)3

Alexandria ALEX

Alex-ID: agm034281903 · Space group: C2/m (#12)

Basic Information

Formula
TaNb2(FeN2)3
Alex-ID
agm034281903
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.89
ų
Cell a
6.9847
Å
Cell b
6.9847
Å
Cell c
6.1441
Å
α angle
76.95
°
β angle
76.95
°
γ angle
25.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNb2(FeN2)3
Ta
1.00 · 8.3%
Nb
2.00 · 16.7%
Fe
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2888
eV/atom
Formation energy
-0.5507
eV/atom
Corrected total energy
-111.7034
eV
Raw total energy
-111.7034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
6.8180
Total magnetisation
11.4700
μB

Additional Information

Prototype ID

AB2C3D6_329_spg12

Decomposition

Fe3N Nb5N6 Ta3N5 FeN

Computed at

2024-10-22 14:21:00.919518

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: agm034281903).

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 agm034281903
data_agm034281903
_cell_length_a     6.98471
_cell_length_b     6.98471
_cell_length_c     6.14413
_cell_angle_alpha  76.94594
_cell_angle_beta   76.94594
_cell_angle_gamma  25.57728
_cell_volume       125.89108
_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 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.17347 0.17347 0.65213 1.00000
  Nb2 Nb 0.82653 0.82653 0.34787 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.17591 0.17591 0.16405 1.00000
  Fe3 Fe 0.82409 0.82409 0.83595 1.00000
  N1 N 0.65988 0.65988 0.91654 1.00000
  N2 N 0.33961 0.33961 0.58449 1.00000
  N3 N 0.34012 0.34012 0.08346 1.00000
  N4 N 0.99711 0.99711 0.23757 1.00000
  N5 N 0.00289 0.00289 0.76243 1.00000
  N6 N 0.66039 0.66039 0.41551 1.00000
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