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Na2H5N2

Alexandria ALEX

Alex-ID: agm007115576 · Space group: P-1 (#2)

Basic Information

Formula
Na2H5N2
Alex-ID
agm007115576
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
96.24
ų
Cell a
3.4351
Å
Cell b
3.4338
Å
Cell c
9.6987
Å
α angle
79.96
°
β angle
81.00
°
γ angle
58.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2H5N2
Na
2.00 · 22.2%
H
5.00 · 55.6%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2429
eV/atom
Formation energy
-0.2580
eV/atom
Corrected total energy
-37.0639
eV
Raw total energy
-37.0639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
2.2111
Total magnetisation
1.0187
μB

Additional Information

Prototype ID

A2B2C5_1456_spg2

Decomposition

NaH2N H3N NaH

Computed at

2024-01-27 19:33:13.480793

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: agm007115576).

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 agm007115576
data_agm007115576
_cell_length_a     3.43506
_cell_length_b     3.43378
_cell_length_c     9.69868
_cell_angle_alpha  79.95679
_cell_angle_beta   80.99799
_cell_angle_gamma  58.98956
_cell_volume       96.24392
_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 0.62510 0.60827 0.14862 1.00000
  Na2 Na 0.37490 0.39173 0.85138 1.00000
  H1 H 0.92294 0.96631 0.63578 1.00000
  H2 H 0.07706 0.03369 0.36422 1.00000
  H3 H 0.32771 0.29123 0.39667 1.00000
  H4 H 0.67229 0.70877 0.60333 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  N1 N 0.24072 0.20682 0.31415 1.00000
  N2 N 0.75928 0.79318 0.68585 1.00000
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