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AcPN2

Alexandria ALEX

Alex-ID: agm005594989 · Space group: C2/c (#15)

Basic Information

Formula
AcPN2
Alex-ID
agm005594989
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
169.85
ų
Cell a
5.1372
Å
Cell b
5.8810
Å
Cell c
5.8953
Å
α angle
101.63
°
β angle
79.82
°
γ angle
100.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPN2
Ac
2.00 · 25.0%
P
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5141
eV/atom
Formation energy
-0.6380
eV/atom
Corrected total energy
-55.9509
eV
Raw total energy
-55.9509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0743
eV
DOS at Fermi level
1.3884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9315_spg15

Decomposition

AcPN2

Computed at

2023-07-13 03:06:50.110493

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: agm005594989).

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 agm005594989
data_agm005594989
_cell_length_a     5.13723
_cell_length_b     5.88099
_cell_length_c     5.89532
_cell_angle_alpha  101.63424
_cell_angle_beta   79.82241
_cell_angle_gamma  100.18987
_cell_volume       169.85128
_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 0.22173 0.73719 0.82413 1.00000
  Ac2 Ac 0.72171 0.23716 0.32419 1.00000
  P1 P 0.47195 0.30132 0.88772 1.00000
  P2 P 0.97145 0.17307 0.76067 1.00000
  N1 N 0.11442 0.15980 0.99804 1.00000
  N2 N 0.32901 0.31460 0.65034 1.00000
  N3 N 0.82908 0.41058 0.74542 1.00000
  N4 N 0.61435 0.06381 0.90294 1.00000
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