H3CN2

Alexandria ALEX

Alex-ID: agm070935779 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

H3CN2

Alex-ID

agm070935779

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

258.76

Å³

Cell a

5.1719

Cell b

7.8391

Cell c

6.6011

α angle

90.26

β angle

89.69

γ angle

75.22

Composition

Element Composition (atomic fraction)

Composition Info

Formula

H3CN2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

Energy & Stability

Energy above hull

0.4966

eV/atom

Formation energy

0.0732

eV/atom

Corrected total energy

-137.6357

Raw total energy

-137.6357

Electronic Structure

Indirect band gap

1.7111

Direct band gap

1.7111

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3_6004_spg1

Decomposition

H9C6N11 C H3N

Computed at

2024-08-15 22:51:49.317931

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: agm070935779).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm070935779
data_agm070935779
_cell_length_a     5.17189
_cell_length_b     7.83906
_cell_length_c     6.60111
_cell_angle_alpha  90.25570
_cell_angle_beta   89.68568
_cell_angle_gamma  75.21634
_cell_volume       258.75904
_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 0.57752 0.04008 0.82365 1.00000
  H2 H 0.23149 0.71664 0.16211 1.00000
  H3 H 0.45396 0.62341 0.48756 1.00000
  H4 H 0.88265 0.28841 0.23212 1.00000
  H5 H 0.24201 0.80663 0.61601 1.00000
  H6 H 0.88315 0.81556 0.20437 1.00000
  H7 H 0.99157 0.66666 0.99329 1.00000
  H8 H 0.56607 0.81862 0.52795 1.00000
  H9 H 0.53696 0.67984 0.73803 1.00000
  H10 H 0.91883 0.45819 0.40491 1.00000
  H11 H 0.05186 0.88214 0.99473 1.00000
  H12 H 0.40752 0.21011 0.99564 1.00000
  C1 C 0.03835 0.76963 0.08854 1.00000
  C2 C 0.97225 0.31490 0.37516 1.00000
  C3 C 0.51932 0.18351 0.85253 1.00000
  C4 C 0.45049 0.73249 0.59296 1.00000
  N1 N 0.41343 0.22906 0.49603 1.00000
  N2 N 0.85528 0.22403 0.53112 1.00000
  N3 N 0.76024 0.24512 0.88449 1.00000
  N4 N 0.08161 0.36554 0.75811 1.00000
  N5 N 0.26131 0.25407 0.34303 1.00000
  N6 N 0.89592 0.26951 0.73160 1.00000
  N7 N 0.33410 0.27338 0.69638 1.00000
  N8 N 0.67410 0.13251 0.46964 1.00000

Get direct link