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Cr6C2N

Alexandria ALEX

Alex-ID: agm005774428 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Cr6C2N
Alex-ID
agm005774428
Elements
3
Sites
27
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
265.02
ų
Cell a
4.3273
Å
Cell b
8.4095
Å
Cell c
8.4095
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr6C2N
Cr
18.00 · 66.7%
C
6.00 · 22.2%
N
3.00 · 11.1%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.2222
eV/atom
Corrected total energy
-258.4206
eV
Raw total energy
-258.4206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_9_spg164

Decomposition

Cr3C2 Cr2N Cr7C3

Computed at

2023-07-06 15:06:57.821895

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: agm005774428).

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 agm005774428
data_agm005774428
_cell_length_a     4.32728
_cell_length_b     8.40949
_cell_length_c     8.40949
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.02352
_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 0.25403 0.89176 0.44588 1.00000
  Cr2 Cr 0.25403 0.55412 0.10824 1.00000
  Cr3 Cr 0.25403 0.55412 0.44588 1.00000
  Cr4 Cr 0.74597 0.44588 0.55412 1.00000
  Cr5 Cr 0.74597 0.44588 0.89176 1.00000
  Cr6 Cr 0.74597 0.10824 0.55412 1.00000
  Cr7 Cr 0.74824 0.44751 0.22376 1.00000
  Cr8 Cr 0.74824 0.77624 0.55249 1.00000
  Cr9 Cr 0.74824 0.77624 0.22376 1.00000
  Cr10 Cr 0.74724 0.77865 0.88932 1.00000
  Cr11 Cr 0.74724 0.11068 0.22135 1.00000
  Cr12 Cr 0.74724 0.11068 0.88932 1.00000
  Cr13 Cr 0.25276 0.88932 0.11068 1.00000
  Cr14 Cr 0.25276 0.88932 0.77865 1.00000
  Cr15 Cr 0.25276 0.22135 0.11068 1.00000
  Cr16 Cr 0.25176 0.55249 0.77624 1.00000
  Cr17 Cr 0.25176 0.22376 0.44751 1.00000
  Cr18 Cr 0.25176 0.22376 0.77624 1.00000
  C1 C 0.00000 0.00000 0.33446 1.00000
  C2 C 0.00000 0.66554 0.66554 1.00000
  C3 C 0.00000 0.33446 0.00000 1.00000
  C4 C 0.00000 0.00000 0.66554 1.00000
  C5 C 0.00000 0.33446 0.33446 1.00000
  C6 C 0.00000 0.66554 1.00000 1.00000
  N1 N 0.49376 0.66667 0.33333 1.00000
  N2 N 0.50624 0.33333 0.66667 1.00000
  N3 N 0.00000 0.00000 0.00000 1.00000
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