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AcCN4

Alexandria ALEX

Alex-ID: agm005752864 · Space group: P2/m (#10)

Basic Information

Formula
AcCN4
Alex-ID
agm005752864
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
149.68
ų
Cell a
5.7151
Å
Cell b
8.1594
Å
Cell c
9.1367
Å
α angle
26.60
°
β angle
56.35
°
γ angle
51.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCN4
Ac
1.00 · 16.7%
C
1.00 · 16.7%
N
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-0.7138
eV/atom
Corrected total energy
-49.4247
eV
Raw total energy
-49.4247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
3.0413
Total magnetisation
0.8206
μB

Additional Information

Prototype ID

ABC4_2775_spg10

Decomposition

AcN4 Ac2(CN2)3 N2

Computed at

2023-07-27 12:31:38.001026

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: agm005752864).

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 agm005752864
data_agm005752864
_cell_length_a     5.71510
_cell_length_b     8.15943
_cell_length_c     9.13673
_cell_angle_alpha  26.60361
_cell_angle_beta   56.35067
_cell_angle_gamma  51.67390
_cell_volume       149.67963
_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 0.49813 0.00270 0.00129 1.00000
  C1 C 0.99811 0.50273 0.50130 1.00000
  N1 N 0.22133 0.49434 0.50156 1.00000
  N2 N 0.77490 0.51110 0.50104 1.00000
  N3 N 0.90545 0.59274 0.00128 1.00000
  N4 N 0.09091 0.41266 0.00132 1.00000
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