Cr2(CN2)3

Alexandria ALEX

Alex-ID: agm005290659 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula

Cr2(CN2)3

Alex-ID

agm005290659

Elements

Sites

Space group

R-3c (#167)

Crystal system

trigonal

Volume

249.77

Å³

Cell a

9.9024

Cell b

9.9024

Cell c

9.9024

α angle

32.54

β angle

32.54

γ angle

32.54

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cr2(CN2)3

4.00 · 18.2%

6.00 · 27.3%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0307

eV/atom

Formation energy

-0.2822

eV/atom

Corrected total energy

-195.4757

Raw total energy

-195.4757

Electronic Structure

Indirect band gap

1.1542

Direct band gap

1.3066

DOS at Fermi level

-0.0046

Total magnetisation

12.0000

μB

Additional Information

Prototype ID

A2B3C6_339_spg167

Decomposition

CrN2 N2 C

Computed at

2023-05-08 20:25:30.577652

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: agm005290659).

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 agm005290659
data_agm005290659
_cell_length_a     9.90242
_cell_length_b     9.90242
_cell_length_c     9.90242
_cell_angle_alpha  32.53620
_cell_angle_beta   32.53620
_cell_angle_gamma  32.53620
_cell_volume       249.77082
_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
  Cr1 Cr 0.66507 0.66507 0.66507 1.00000
  Cr2 Cr 0.16507 0.16507 0.16507 1.00000
  Cr3 Cr 0.33493 0.33493 0.33493 1.00000
  Cr4 Cr 0.83493 0.83493 0.83493 1.00000
  C1 C 0.06505 0.43495 0.75000 1.00000
  C2 C 0.75000 0.06505 0.43495 1.00000
  C3 C 0.43495 0.75000 0.06505 1.00000
  C4 C 0.25000 0.93495 0.56505 1.00000
  C5 C 0.56505 0.25000 0.93495 1.00000
  C6 C 0.93495 0.56505 0.25000 1.00000
  N1 N 0.15555 0.92362 0.54222 1.00000
  N2 N 0.54222 0.15555 0.92362 1.00000
  N3 N 0.92362 0.54222 0.15555 1.00000
  N4 N 0.04222 0.42362 0.65555 1.00000
  N5 N 0.65555 0.04222 0.42362 1.00000
  N6 N 0.42362 0.65555 0.04222 1.00000
  N7 N 0.84445 0.07638 0.45778 1.00000
  N8 N 0.45778 0.84445 0.07638 1.00000
  N9 N 0.07638 0.45778 0.84445 1.00000
  N10 N 0.95778 0.57638 0.34445 1.00000
  N11 N 0.34445 0.95778 0.57638 1.00000
  N12 N 0.57638 0.34445 0.95778 1.00000

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