Navigation

HEAS Data Platform · Materials Science Database

H3N

Alexandria ALEX

Alex-ID: agm071297597 · Space group: P1 (#1)

Basic Information

Formula
H3N
Alex-ID
agm071297597
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
153.65
ų
Cell a
3.6625
Å
Cell b
4.7206
Å
Cell c
8.9346
Å
α angle
94.82
°
β angle
93.23
°
γ angle
90.92
°

Composition

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

Energy & Stability

Energy above hull
0.1460
eV/atom
Formation energy
-0.3955
eV/atom
Corrected total energy
-77.0146
eV
Raw total energy
-77.0146
eV

Electronic Structure

Indirect band gap
3.6538
eV
Direct band gap
4.0752
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5198_spg1

Decomposition

H3N

Computed at

2024-08-07 20:22:27.904207

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: agm071297597).

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 agm071297597
data_agm071297597
_cell_length_a     3.66251
_cell_length_b     4.72057
_cell_length_c     8.93455
_cell_angle_alpha  94.82067
_cell_angle_beta   93.23446
_cell_angle_gamma  90.91823
_cell_volume       153.64570
_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 0.81005 0.83828 0.94830 1.00000
  H2 H 0.16983 0.14885 0.25455 1.00000
  H3 H 0.20857 0.65437 0.43598 1.00000
  H4 H 0.23616 0.42633 0.03020 1.00000
  H5 H 0.36432 0.67967 0.16182 1.00000
  H6 H 0.18843 0.18195 0.73602 1.00000
  H7 H 0.54678 0.80665 0.54623 1.00000
  H8 H 0.52921 0.38331 0.81084 1.00000
  H9 H 0.71778 0.97452 0.97205 1.00000
  H10 H 0.21769 0.00316 0.48329 1.00000
  H11 H 0.20016 0.52532 0.71253 1.00000
  H12 H 0.83623 0.36650 0.20778 1.00000
  N1 N 0.10801 0.35789 0.24779 1.00000
  N2 N 0.25108 0.37858 0.78957 1.00000
  N3 N 0.34388 0.46396 0.13972 1.00000
  N4 N 0.26970 0.80998 0.52297 1.00000
Get direct link