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Ac3H9N2

Alexandria ALEX

Alex-ID: agm006205331 · Space group: C2/m (#12)

Basic Information

Formula
Ac3H9N2
Alex-ID
agm006205331
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.41
ų
Cell a
5.2161
Å
Cell b
5.1037
Å
Cell c
7.2727
Å
α angle
89.45
°
β angle
90.00
°
γ angle
120.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3H9N2
N
2.00 · 14.3%
Ac
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1593
eV/atom
Formation energy
-0.5675
eV/atom
Corrected total energy
-65.3328
eV
Raw total energy
-65.3328
eV

Electronic Structure

Indirect band gap
2.2498
eV
Direct band gap
2.6362
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_857_spg12

Decomposition

AcH3N2 AcH3

Computed at

2024-02-02 03:05:12

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: agm006205331).

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 agm006205331
data_agm006205331
_cell_length_a     5.21612
_cell_length_b     5.10374
_cell_length_c     7.27268
_cell_angle_alpha  89.44617
_cell_angle_beta   90.00000
_cell_angle_gamma  120.73113
_cell_volume       166.41259
_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
  N1 N 0.38953 0.70674 0.04070 1.00000
  N2 N 0.68279 0.29325 0.95930 1.00000
  Ac1 Ac 0.36859 0.66613 0.36505 1.00000
  Ac2 Ac 0.03578 0.00000 0.00000 1.00000
  Ac3 Ac 0.70246 0.33387 0.63495 1.00000
  H1 H 0.86721 0.66337 0.32090 1.00000
  H2 H 0.87172 0.16665 0.32615 1.00000
  H3 H 0.53597 0.00001 1.00000 1.00000
  H4 H 0.19892 0.83354 0.67443 1.00000
  H5 H 0.70508 0.83335 0.67385 1.00000
  H6 H 0.36538 0.16646 0.32557 1.00000
  H7 H 0.20384 0.33663 0.67910 1.00000
  H8 H 0.71524 0.35774 0.09588 1.00000
  H9 H 0.35749 0.64226 0.90412 1.00000
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