Al2(CN2)3

Alexandria ALEX

Alex-ID: agm080471872 · Space group: I2_13 (#199)

Alexandria Database API

Basic Information

Formula

Al2(CN2)3

Alex-ID

agm080471872

Elements

Sites

Space group

I2_13 (#199)

Crystal system

cubic

Volume

306.10

Å³

Cell a

7.3535

Cell b

7.3535

Cell c

7.3535

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Al2(CN2)3

4.00 · 18.2%

6.00 · 27.3%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0617

eV/atom

Formation energy

-0.5605

eV/atom

Corrected total energy

-178.0870

Raw total energy

-178.0870

Electronic Structure

Indirect band gap

4.2835

Direct band gap

4.2835

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C6_887_spg199

Decomposition

Al2(CN2)3

Computed at

2025-02-28 11:48:42

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: agm080471872).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm080471872
data_agm080471872
_cell_length_a     7.35351
_cell_length_b     7.35351
_cell_length_c     7.35351
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       306.09975
_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
  Al1 Al 0.50000 0.00000 0.18511 1.00000
  Al2 Al 0.31489 0.31489 0.31489 1.00000
  Al3 Al 0.00000 0.18511 0.50000 1.00000
  Al4 Al 0.18511 0.50000 0.00000 1.00000
  C1 C 0.60528 0.75000 0.35528 1.00000
  C2 C 0.89472 0.25000 0.14472 1.00000
  C3 C 0.75000 0.35528 0.60528 1.00000
  C4 C 0.25000 0.14472 0.89472 1.00000
  C5 C 0.14472 0.89472 0.25000 1.00000
  C6 C 0.35528 0.60528 0.75000 1.00000
  N1 N 0.55545 0.27285 0.46490 1.00000
  N2 N 0.30795 0.09055 0.03510 1.00000
  N3 N 0.94455 0.40945 0.71740 1.00000
  N4 N 0.19205 0.22715 0.78260 1.00000
  N5 N 0.22715 0.78260 0.19205 1.00000
  N6 N 0.40945 0.71740 0.94455 1.00000
  N7 N 0.09055 0.03510 0.30795 1.00000
  N8 N 0.27285 0.46490 0.55545 1.00000
  N9 N 0.71740 0.94455 0.40945 1.00000
  N10 N 0.78260 0.19205 0.22715 1.00000
  N11 N 0.46490 0.55545 0.27285 1.00000
  N12 N 0.03510 0.30795 0.09055 1.00000

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