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AcN4

Alexandria ALEX

Alex-ID: agm005544598 · Space group: C2/m (#12)

Basic Information

Formula
AcN4
Alex-ID
agm005544598
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.47
ų
Cell a
4.1013
Å
Cell b
6.2981
Å
Cell c
7.4387
Å
α angle
115.00
°
β angle
110.61
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcN4
Ac
2.00 · 20.0%
N
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6358
eV/atom
Corrected total energy
-78.1943
eV
Raw total energy
-78.1943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
4.6314
Total magnetisation
0.8016
μB

Additional Information

Prototype ID

AB4_719_spg12

Decomposition

AcN4

Computed at

2023-05-29 20:00:24.146824

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: agm005544598).

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 agm005544598
data_agm005544598
_cell_length_a     4.10131
_cell_length_b     6.29809
_cell_length_c     7.43870
_cell_angle_alpha  114.99584
_cell_angle_beta   110.60805
_cell_angle_gamma  90.01039
_cell_volume       160.47372
_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 0.55356 0.46251 0.82440 1.00000
  Ac2 Ac 0.24642 0.13784 0.17559 1.00000
  N1 N 0.83199 0.53071 0.56243 1.00000
  N2 N 0.96806 0.06882 0.43759 1.00000
  N3 N 0.22708 0.70430 0.11463 1.00000
  N4 N 0.83321 0.13188 0.56349 1.00000
  N5 N 0.57290 0.89601 0.88537 1.00000
  N6 N 0.22677 0.51070 0.11431 1.00000
  N7 N 0.57315 0.08962 0.88572 1.00000
  N8 N 0.96685 0.46763 0.43649 1.00000
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