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NaHN

Alexandria ALEX

Alex-ID: agm005704587 · Space group: P2_1/c (#14)

Basic Information

Formula
NaHN
Alex-ID
agm005704587
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
197.79
ų
Cell a
3.3729
Å
Cell b
6.6387
Å
Cell c
8.9507
Å
α angle
99.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHN
Na
4.00 · 33.3%
H
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1775
eV/atom
Formation energy
-0.2600
eV/atom
Corrected total energy
-53.1646
eV
Raw total energy
-53.1646
eV

Electronic Structure

Indirect band gap
1.3305
eV
Direct band gap
1.6655
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9473_spg14

Decomposition

NaH2N Na NaN3

Computed at

2023-06-17 16:17:52.169117

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: agm005704587).

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 agm005704587
data_agm005704587
_cell_length_a     3.37292
_cell_length_b     6.63872
_cell_length_c     8.95068
_cell_angle_alpha  99.29005
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.79373
_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 0.75059 0.40391 0.63708 1.00000
  Na2 Na 0.25059 0.09609 0.36292 1.00000
  Na3 Na 0.24941 0.59609 0.36292 1.00000
  Na4 Na 0.74941 0.90391 0.63708 1.00000
  H1 H 0.75017 0.34569 0.36235 1.00000
  H2 H 0.25017 0.15431 0.63765 1.00000
  H3 H 0.24983 0.65431 0.63765 1.00000
  H4 H 0.74983 0.84569 0.36235 1.00000
  N1 N 0.56285 0.98244 0.94171 1.00000
  N2 N 0.06285 0.51756 0.05829 1.00000
  N3 N 0.43715 0.01756 0.05829 1.00000
  N4 N 0.93715 0.48244 0.94171 1.00000
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