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Hf2Nb3AgN6

Alexandria ALEX

Alex-ID: agm034896351 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Nb3AgN6
Alex-ID
agm034896351
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.37
ų
Cell a
7.2231
Å
Cell b
7.2231
Å
Cell c
6.4498
Å
α angle
74.57
°
β angle
74.57
°
γ angle
25.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Nb3AgN6
Hf
2.00 · 16.7%
Nb
3.00 · 25.0%
Ag
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2714
eV/atom
Formation energy
-1.1215
eV/atom
Corrected total energy
-114.1408
eV
Raw total energy
-114.1407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0487
eV
DOS at Fermi level
1.1454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Nb5N6 Hf3N4 NbN Ag

Computed at

2024-10-15 02:38:44.956604

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: agm034896351).

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 agm034896351
data_agm034896351
_cell_length_a     7.22313
_cell_length_b     7.22313
_cell_length_c     6.44978
_cell_angle_alpha  74.57342
_cell_angle_beta   74.57342
_cell_angle_gamma  25.49911
_cell_volume       139.37408
_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
  Hf1 Hf 0.15961 0.15961 0.68212 1.00000
  Hf2 Hf 0.84039 0.84039 0.31788 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.15352 0.15352 0.19864 1.00000
  Nb3 Nb 0.84648 0.84648 0.80136 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  N1 N 0.68006 0.68006 0.91416 1.00000
  N2 N 0.33010 0.33010 0.56826 1.00000
  N3 N 0.31994 0.31994 0.08584 1.00000
  N4 N 0.99668 0.99668 0.26659 1.00000
  N5 N 0.00332 0.00332 0.73341 1.00000
  N6 N 0.66990 0.66990 0.43174 1.00000
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