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NaHf3(NbN3)2

Alexandria ALEX

Alex-ID: agm025800993 · Space group: C2/m (#12)

Basic Information

Formula
NaHf3(NbN3)2
Alex-ID
agm025800993
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.62
ų
Cell a
7.1593
Å
Cell b
7.1593
Å
Cell c
6.4064
Å
α angle
76.71
°
β angle
76.71
°
γ angle
25.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHf3(NbN3)2
Na
1.00 · 8.3%
Hf
3.00 · 25.0%
Nb
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-1.5244
eV/atom
Corrected total energy
-117.3267
eV
Raw total energy
-117.3267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

NaHf3N4 NbN

Computed at

2024-10-22 14:46:37.603651

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: agm025800993).

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 agm025800993
data_agm025800993
_cell_length_a     7.15925
_cell_length_b     7.15925
_cell_length_c     6.40642
_cell_angle_alpha  76.71137
_cell_angle_beta   76.71137
_cell_angle_gamma  25.74831
_cell_volume       138.62400
_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
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.15932 0.15932 0.15711 1.00000
  Hf3 Hf 0.84068 0.84068 0.84289 1.00000
  Nb1 Nb 0.17490 0.17490 0.64447 1.00000
  Nb2 Nb 0.82510 0.82510 0.35553 1.00000
  N1 N 0.67489 0.67489 0.91002 1.00000
  N2 N 0.33897 0.33897 0.59885 1.00000
  N3 N 0.32511 0.32511 0.08998 1.00000
  N4 N 0.99950 0.99950 0.26909 1.00000
  N5 N 0.00050 0.00050 0.73091 1.00000
  N6 N 0.66103 0.66103 0.40115 1.00000
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