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Ac2H5N2

Alexandria ALEX

Alex-ID: agm006445832 · Space group: Pm (#6)

Basic Information

Formula
Ac2H5N2
Alex-ID
agm006445832
Elements
3
Sites
18
Space group
Pm (#6)
Crystal system
monoclinic
Volume
362.31
ų
Cell a
4.0833
Å
Cell b
8.7041
Å
Cell c
10.2207
Å
α angle
94.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2H5N2
Ac
4.00 · 22.2%
H
10.00 · 55.6%
N
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
-0.6667
eV/atom
Corrected total energy
-92.6409
eV
Raw total energy
-92.6409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
2.8581
Total magnetisation
0.7209
μB

Additional Information

Prototype ID

A2B2C5_1862_spg6

Decomposition

AcH3N2 AcH3 AcH2N

Computed at

2024-02-28 02:27:09.755927

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: agm006445832).

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 agm006445832
data_agm006445832
_cell_length_a     4.08332
_cell_length_b     8.70406
_cell_length_c     10.22068
_cell_angle_alpha  94.14467
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.30820
_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 0.00000 0.98897 0.80528 1.00000
  Ac2 Ac 0.00000 0.96882 0.25110 1.00000
  Ac3 Ac 0.50000 0.74195 0.49243 1.00000
  Ac4 Ac 0.50000 0.24253 0.54862 1.00000
  H1 H 0.00000 0.48626 0.58559 1.00000
  H2 H 0.00000 0.43838 0.42332 1.00000
  H3 H 0.50000 0.89193 0.03393 1.00000
  H4 H 0.50000 0.08360 0.03357 1.00000
  H5 H 0.50000 0.98224 0.65334 1.00000
  H6 H 0.50000 0.02558 0.39707 1.00000
  H7 H 0.00000 0.90431 0.48321 1.00000
  H8 H 0.00000 0.19827 0.40209 1.00000
  H9 H 0.00000 0.31612 0.77644 1.00000
  H10 H 0.50000 0.69230 0.19463 1.00000
  N1 N 0.50000 0.98233 0.97332 1.00000
  N2 N 0.00000 0.52986 0.49414 1.00000
  N3 N 0.00000 0.23094 0.70004 1.00000
  N4 N 0.50000 0.79561 0.25187 1.00000
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