Na(H4N)2

Alexandria ALEX

Alex-ID: agm005962281 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Na(H4N)2

Alex-ID

agm005962281

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

314.16

Å³

Cell a

7.6240

Cell b

9.5332

Cell c

7.2339

α angle

106.80

β angle

58.20

γ angle

66.43

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na(H4N)2

2.00 · 9.1%

16.00 · 72.7%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.2987

eV/atom

Formation energy

-0.1550

eV/atom

Corrected total energy

-89.6929

Raw total energy

-89.6929

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

3.4184

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C8_1070_spg15

Decomposition

H9N H3N NaH

Computed at

2023-07-10 15:18:43.812306

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: agm005962281).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005962281
data_agm005962281
_cell_length_a     7.62397
_cell_length_b     9.53324
_cell_length_c     7.23387
_cell_angle_alpha  106.80276
_cell_angle_beta   58.19949
_cell_angle_gamma  66.43042
_cell_volume       314.15513
_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 0.13755 0.75000 0.25000 1.00000
  Na2 Na 0.86245 0.25000 0.75000 1.00000
  H1 H 0.29809 0.87573 0.62506 1.00000
  H2 H 0.16135 0.23732 0.22116 1.00000
  H3 H 0.54694 0.87905 0.12165 1.00000
  H4 H 0.38252 0.25278 0.49497 1.00000
  H5 H 0.45306 0.12095 0.87835 1.00000
  H6 H 0.13027 0.24722 0.00503 1.00000
  H7 H 0.61748 0.74722 0.50503 1.00000
  H8 H 0.45236 0.37905 0.62165 1.00000
  H9 H 0.86973 0.75278 0.99497 1.00000
  H10 H 0.79888 0.62427 0.87494 1.00000
  H11 H 0.38017 0.73732 0.72116 1.00000
  H12 H 0.61983 0.26268 0.27884 1.00000
  H13 H 0.20112 0.37573 0.12506 1.00000
  H14 H 0.54764 0.62095 0.37835 1.00000
  H15 H 0.70191 0.12427 0.37494 1.00000
  H16 H 0.83865 0.76268 0.77884 1.00000
  N1 N 0.76411 0.75484 0.94241 1.00000
  N2 N 0.53863 0.25484 0.44241 1.00000
  N3 N 0.46137 0.74516 0.55759 1.00000
  N4 N 0.23589 0.24516 0.05759 1.00000

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