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YNb2(FeN2)3

Alexandria ALEX

Alex-ID: agm045136983 · Space group: C2/m (#12)

Basic Information

Formula
YNb2(FeN2)3
Alex-ID
agm045136983
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.89
ų
Cell a
5.6938
Å
Cell b
5.6938
Å
Cell c
5.1408
Å
α angle
84.22
°
β angle
84.22
°
γ angle
120.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YNb2(FeN2)3
Y
1.00 · 8.3%
Nb
2.00 · 16.7%
Fe
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2890
eV/atom
Formation energy
-0.6196
eV/atom
Corrected total energy
-107.1405
eV
Raw total energy
-107.1405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
6.1272
Total magnetisation
10.7992
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Fe3N Y(NbN2)2 FeN

Computed at

2024-08-14 19:28:08.377847

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: agm045136983).

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 agm045136983
data_agm045136983
_cell_length_a     5.69380
_cell_length_b     5.69380
_cell_length_c     5.14085
_cell_angle_alpha  84.21674
_cell_angle_beta   84.21674
_cell_angle_gamma  120.96774
_cell_volume       139.88555
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.66002 0.33998 0.00000 1.00000
  Nb2 Nb 0.33998 0.66002 0.00000 1.00000
  Fe1 Fe 0.77910 0.22090 0.50000 1.00000
  Fe2 Fe 0.22090 0.77910 0.50000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  N1 N 0.59560 0.94986 0.24227 1.00000
  N2 N 0.68703 0.68703 0.77857 1.00000
  N3 N 0.40440 0.05014 0.75773 1.00000
  N4 N 0.94986 0.59560 0.24227 1.00000
  N5 N 0.31297 0.31297 0.22143 1.00000
  N6 N 0.05014 0.40440 0.75773 1.00000
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