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Ho2Nb3FeN6

Alexandria ALEX

Alex-ID: agm050461542 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Nb3FeN6
Alex-ID
agm050461542
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.33
ų
Cell a
5.5392
Å
Cell b
5.5392
Å
Cell c
5.6537
Å
α angle
81.13
°
β angle
81.13
°
γ angle
120.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Nb3FeN6
Ho
2.00 · 16.7%
Nb
3.00 · 25.0%
Fe
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
-1.2333
eV/atom
Corrected total energy
-110.3439
eV
Raw total energy
-110.3439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
5.0840
Total magnetisation
4.0635
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Fe3N HoNbN2 Nb5N6 Ho(NbN2)2

Computed at

2024-10-15 00:46:04.640894

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: agm050461542).

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 agm050461542
data_agm050461542
_cell_length_a     5.53924
_cell_length_b     5.53924
_cell_length_c     5.65366
_cell_angle_alpha  81.12763
_cell_angle_beta   81.12763
_cell_angle_gamma  120.34486
_cell_volume       142.32727
_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
  Ho1 Ho 0.66791 0.33209 0.00000 1.00000
  Ho2 Ho 0.33209 0.66791 0.00000 1.00000
  Nb1 Nb 0.85035 0.14965 0.50000 1.00000
  Nb2 Nb 0.14965 0.85035 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  N1 N 0.58068 0.91017 0.27357 1.00000
  N2 N 0.75639 0.75639 0.74428 1.00000
  N3 N 0.41932 0.08983 0.72643 1.00000
  N4 N 0.91017 0.58068 0.27357 1.00000
  N5 N 0.24361 0.24361 0.25572 1.00000
  N6 N 0.08983 0.41932 0.72643 1.00000
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