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Ta3FeN

Alexandria ALEX

Alex-ID: agm002224062 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ta3FeN
Alex-ID
agm002224062
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
138.89
ų
Cell a
3.1327
Å
Cell b
5.5378
Å
Cell c
8.3468
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3FeN
N
2.00 · 20.0%
Fe
2.00 · 20.0%
Ta
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.6708
eV/atom
Corrected total energy
-110.6537
eV
Raw total energy
-110.6537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
7.7661
Total magnetisation
1.2875
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

Ta4Fe2N Ta2N

Computed at

2018-07-12 14:30:08

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: agm002224062).

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 agm002224062
data_agm002224062
_cell_length_a     3.13267
_cell_length_b     5.53778
_cell_length_c     8.34681
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.43010
_cell_volume       138.88793
_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
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.74643 0.49285 0.75000 1.00000
  Fe2 Fe 0.25357 0.50715 0.25000 1.00000
  Ta1 Ta 0.36304 0.72607 0.94346 1.00000
  Ta2 Ta 0.63696 0.27393 0.44346 1.00000
  Ta3 Ta 0.63696 0.27393 0.05654 1.00000
  Ta4 Ta 0.36304 0.72607 0.55654 1.00000
  Ta5 Ta 0.05924 0.11849 0.75000 1.00000
  Ta6 Ta 0.94076 0.88151 0.25000 1.00000
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