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DyNb3(FeN3)2

Alexandria ALEX

Alex-ID: agm031433751 · Space group: C2/m (#12)

Basic Information

Formula
DyNb3(FeN3)2
Alex-ID
agm031433751
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.87
ų
Cell a
7.8200
Å
Cell b
7.8200
Å
Cell c
6.3985
Å
α angle
69.96
°
β angle
69.96
°
γ angle
23.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyNb3(FeN3)2
Dy
1.00 · 8.3%
Nb
3.00 · 25.0%
Fe
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1920
eV/atom
Formation energy
-0.8902
eV/atom
Corrected total energy
-110.1360
eV
Raw total energy
-110.1360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
4.7115
Total magnetisation
4.4035
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Fe3N Nb5N6 Dy(NbN2)2 FeN

Computed at

2024-08-14 19:57:43.063178

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: agm031433751).

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 agm031433751
data_agm031433751
_cell_length_a     7.81998
_cell_length_b     7.81998
_cell_length_c     6.39851
_cell_angle_alpha  69.96156
_cell_angle_beta   69.96156
_cell_angle_gamma  23.27907
_cell_volume       144.86689
_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
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.16584 0.16584 0.66306 1.00000
  Nb3 Nb 0.83416 0.83416 0.33694 1.00000
  Fe1 Fe 0.22638 0.22638 0.20090 1.00000
  Fe2 Fe 0.77362 0.77362 0.79910 1.00000
  N1 N 0.67298 0.67298 0.40735 1.00000
  N2 N 0.35660 0.35660 0.09603 1.00000
  N3 N 0.32702 0.32702 0.59265 1.00000
  N4 N 0.01428 0.01428 0.75454 1.00000
  N5 N 0.98572 0.98572 0.24546 1.00000
  N6 N 0.64340 0.64340 0.90397 1.00000
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