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Na(H2N)3

Alexandria ALEX

Alex-ID: agm006038149 · Space group: P1 (#1)

Basic Information

Formula
Na(H2N)3
Alex-ID
agm006038149
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.02
ų
Cell a
6.6185
Å
Cell b
4.8127
Å
Cell c
4.8680
Å
α angle
122.01
°
β angle
121.29
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(H2N)3
Na
1.00 · 10.0%
H
6.00 · 60.0%
N
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
-0.3920
eV/atom
Corrected total energy
-48.5347
eV
Raw total energy
-48.5347
eV

Electronic Structure

Indirect band gap
2.4552
eV
Direct band gap
2.4552
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_935_spg1

Decomposition

NaH2N H3N NaN3

Computed at

2023-07-10 10:57:44.235487

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: agm006038149).

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 agm006038149
data_agm006038149
_cell_length_a     6.61854
_cell_length_b     4.81267
_cell_length_c     4.86797
_cell_angle_alpha  122.01353
_cell_angle_beta   121.29397
_cell_angle_gamma  89.91304
_cell_volume       104.01658
_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 0.26378 0.90169 0.94289 1.00000
  H1 H 0.10232 0.18285 0.46431 1.00000
  H2 H 0.10621 0.45357 0.11198 1.00000
  H3 H 0.82637 0.94786 0.29439 1.00000
  H4 H 0.83209 0.41157 0.74719 1.00000
  H5 H 0.54717 0.64117 0.63211 1.00000
  H6 H 0.53312 0.43501 0.80487 1.00000
  N1 N 0.01666 0.43603 0.85222 1.00000
  N2 N 0.01269 0.10926 0.54998 1.00000
  N3 N 0.42058 0.48099 0.60007 1.00000
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