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Ac2H5N2

Alexandria ALEX

Alex-ID: agm007299983 · Space group: P1 (#1)

Basic Information

Formula
Ac2H5N2
Alex-ID
agm007299983
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
139.79
ų
Cell a
4.5411
Å
Cell b
7.0152
Å
Cell c
4.6357
Å
α angle
99.54
°
β angle
97.33
°
γ angle
103.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2H5N2
Ac
2.00 · 22.2%
H
5.00 · 55.6%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
-0.6798
eV/atom
Corrected total energy
-46.4390
eV
Raw total energy
-46.4390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_519_spg2

Decomposition

AcH3N2 AcH3 AcH2N

Computed at

2024-02-08 08:42:27

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: agm007299983).

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 agm007299983
data_agm007299983
_cell_length_a     4.54112
_cell_length_b     7.01520
_cell_length_c     4.63567
_cell_angle_alpha  99.54232
_cell_angle_beta   97.33292
_cell_angle_gamma  103.00633
_cell_volume       139.79199
_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
  Ac1 Ac 0.37407 0.77112 0.65454 1.00000
  Ac2 Ac 0.64723 0.25568 0.33105 1.00000
  H1 H 0.21035 0.39217 0.44002 1.00000
  H2 H 0.79843 0.62090 0.54538 1.00000
  H3 H 0.94071 0.20537 0.84167 1.00000
  H4 H 0.03735 0.76636 0.13720 1.00000
  H5 H 0.06081 0.98572 0.08217 1.00000
  N1 N 0.72884 0.10028 0.80063 1.00000
  N2 N 0.20219 0.90239 0.16735 1.00000
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