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Ac2Nb(FeN3)2

Alexandria ALEX

Alex-ID: agm004574014 · Space group: R-3m (#166)

Basic Information

Formula
Ac2Nb(FeN3)2
Alex-ID
agm004574014
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
156.38
ų
Cell a
5.7893
Å
Cell b
5.7893
Å
Cell c
6.3402
Å
α angle
62.83
°
β angle
62.83
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nb(FeN3)2
Ac
2.00 · 18.2%
Nb
1.00 · 9.1%
Fe
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
-0.8202
eV/atom
Corrected total energy
-91.9488
eV
Raw total energy
-91.9488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0240
Total magnetisation
0.0044
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

AcFeN3 Ac3(NbN3)2 FeN

Computed at

2022-06-24 06:12:26.460370

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: agm004574014).

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 agm004574014
data_agm004574014
_cell_length_a     5.78930
_cell_length_b     5.78930
_cell_length_c     6.34017
_cell_angle_alpha  62.83483
_cell_angle_beta   62.83483
_cell_angle_gamma  60.00000
_cell_volume       156.37781
_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
  Ac1 Ac 0.76515 0.76515 0.70456 1.00000
  Ac2 Ac 0.23485 0.23485 0.29544 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.43681 0.43681 0.68957 1.00000
  Fe2 Fe 0.56319 0.56319 0.31043 1.00000
  N1 N 0.75619 0.75619 0.23322 1.00000
  N2 N 0.25439 0.75619 0.23322 1.00000
  N3 N 0.75619 0.25439 0.23322 1.00000
  N4 N 0.24381 0.74561 0.76678 1.00000
  N5 N 0.74561 0.24381 0.76678 1.00000
  N6 N 0.24381 0.24381 0.76678 1.00000
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