Navigation

HEAS Data Platform · Materials Science Database

NaH4N

Alexandria ALEX

Alex-ID: agm003739082 · Space group: Pmma (#51)

Basic Information

Formula
NaH4N
Alex-ID
agm003739082
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
205.87
ų
Cell a
4.3549
Å
Cell b
6.6429
Å
Cell c
7.1165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaH4N
Na
2.00 · 16.7%
H
8.00 · 66.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3224
eV/atom
Formation energy
-0.1262
eV/atom
Corrected total energy
-45.9747
eV
Raw total energy
-45.9747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
2.3845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1723_spg51

Decomposition

H3N NaH

Computed at

2022-04-18 14:05:16.598914

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: agm003739082).

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 agm003739082
data_agm003739082
_cell_length_a     4.35494
_cell_length_b     6.64293
_cell_length_c     7.11649
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.63347
_cell_volume       205.87260
_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 0.25000 0.37443 1.00000
  Na2 Na 0.50000 0.75000 0.62557 1.00000
  H1 H 0.19556 0.74393 0.06854 1.00000
  H2 H 0.00813 0.37806 0.76003 1.00000
  H3 H 0.80444 0.75607 0.06854 1.00000
  H4 H 0.99187 0.62194 0.23997 1.00000
  H5 H 0.99187 0.12194 0.76003 1.00000
  H6 H 0.19556 0.24393 0.93146 1.00000
  H7 H 0.00813 0.87806 0.23997 1.00000
  H8 H 0.80444 0.25607 0.93146 1.00000
  N1 N 0.00000 0.25000 0.84591 1.00000
  N2 N 0.00000 0.75000 0.15409 1.00000
Get direct link