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Na2H4N

Alexandria ALEX

Alex-ID: agm003447616 · Space group: P2_1/m (#11)

Basic Information

Formula
Na2H4N
Alex-ID
agm003447616
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
266.40
ų
Cell a
7.8304
Å
Cell b
3.9415
Å
Cell c
14.7864
Å
α angle
90.00
°
β angle
144.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2H4N
Na
4.00 · 28.6%
H
8.00 · 57.1%
N
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-0.3338
eV/atom
Corrected total energy
-51.7718
eV
Raw total energy
-51.7718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1349_spg11

Decomposition

NaH2N H3N NaH

Computed at

2023-03-25 22:55:32.494128

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: agm003447616).

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 agm003447616
data_agm003447616
_cell_length_a     7.83037
_cell_length_b     3.94145
_cell_length_c     14.78645
_cell_angle_alpha  90.00000
_cell_angle_beta   144.28405
_cell_angle_gamma  90.00000
_cell_volume       266.40492
_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 0.78491 0.75000 0.16623 1.00000
  Na2 Na 0.21509 0.25000 0.83377 1.00000
  Na3 Na 0.40242 0.25000 0.54106 1.00000
  Na4 Na 0.59758 0.75000 0.45894 1.00000
  H1 H 0.37606 0.54496 0.17640 1.00000
  H2 H 0.12212 0.75000 0.12244 1.00000
  H3 H 0.87788 0.25000 0.87756 1.00000
  H4 H 0.37606 0.95504 0.17640 1.00000
  H5 H 0.76653 0.25000 0.58337 1.00000
  H6 H 0.62394 0.04496 0.82360 1.00000
  H7 H 0.62394 0.45504 0.82360 1.00000
  H8 H 0.23347 0.75000 0.41663 1.00000
  N1 N 0.34363 0.75000 0.20444 1.00000
  N2 N 0.65637 0.25000 0.79556 1.00000
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