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H3N

Alexandria ALEX

Alex-ID: agm070907564 · Space group: P1 (#1)

Basic Information

Formula
H3N
Alex-ID
agm070907564
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
135.28
ų
Cell a
3.3423
Å
Cell b
6.9696
Å
Cell c
6.9785
Å
α angle
123.50
°
β angle
86.51
°
γ angle
91.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3N
H
12.00 · 75.0%
N
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.5394
eV/atom
Corrected total energy
-79.3172
eV
Raw total energy
-79.3172
eV

Electronic Structure

Indirect band gap
4.0104
eV
Direct band gap
4.0104
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5184_spg7

Decomposition

H3N

Computed at

2024-08-13 16:30:51.567968

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: agm070907564).

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 agm070907564
data_agm070907564
_cell_length_a     3.34228
_cell_length_b     6.96956
_cell_length_c     6.97854
_cell_angle_alpha  123.50268
_cell_angle_beta   86.50769
_cell_angle_gamma  91.09660
_cell_volume       135.27964
_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
  H1 H 0.08103 0.51923 0.15605 1.00000
  H2 H 0.59983 0.94259 0.89522 1.00000
  H3 H 0.25136 0.01462 0.64977 1.00000
  H4 H 0.56637 0.45255 0.38482 1.00000
  H5 H 0.23596 0.84274 0.98434 1.00000
  H6 H 0.60025 0.10576 0.54471 1.00000
  H7 H 0.74348 0.61112 0.06085 1.00000
  H8 H 0.21210 0.62545 0.56892 1.00000
  H9 H 0.25701 0.93096 0.37824 1.00000
  H10 H 0.09759 0.43006 0.88258 1.00000
  H11 H 0.23343 0.11558 0.06929 1.00000
  H12 H 0.21946 0.35314 0.48155 1.00000
  N1 N 0.26383 0.46187 0.42594 1.00000
  N2 N 0.30007 0.07053 0.54127 1.00000
  N3 N 0.29529 0.95151 0.92983 1.00000
  N4 N 0.04294 0.57230 0.04662 1.00000
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