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HoNb2CoN4

Alexandria ALEX

Alex-ID: agm014658484 · Space group: Imma (#74)

Basic Information

Formula
HoNb2CoN4
Alex-ID
agm014658484
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
183.82
ų
Cell a
6.3760
Å
Cell b
6.3760
Å
Cell c
6.3760
Å
α angle
120.38
°
β angle
119.21
°
γ angle
90.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoNb2CoN4
Ho
2.00 · 12.5%
Nb
4.00 · 25.0%
Co
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2532
eV/atom
Formation energy
-0.9716
eV/atom
Corrected total energy
-142.8484
eV
Raw total energy
-142.8484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
8.1638
Total magnetisation
5.3364
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Ho(NbN2)2 Co

Computed at

2024-10-15 11:38:25.150242

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: agm014658484).

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 agm014658484
data_agm014658484
_cell_length_a     6.37596
_cell_length_b     6.37596
_cell_length_c     6.37596
_cell_angle_alpha  120.38211
_cell_angle_beta   119.20892
_cell_angle_gamma  90.35753
_cell_volume       183.82117
_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 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  Nb3 Nb 0.00000 0.50000 0.00000 1.00000
  Nb4 Nb 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  N1 N 0.24058 0.25264 0.51207 1.00000
  N2 N 0.24058 0.72851 0.98793 1.00000
  N3 N 0.75942 0.27149 0.01207 1.00000
  N4 N 0.75942 0.74736 0.48793 1.00000
  N5 N 0.23706 0.25303 0.98403 1.00000
  N6 N 0.76900 0.25303 0.51597 1.00000
  N7 N 0.23100 0.74697 0.48403 1.00000
  N8 N 0.76294 0.74697 0.01597 1.00000
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