Navigation

HEAS Data Platform · Materials Science Database

Cr5CdN6

Alexandria ALEX

Alex-ID: agm064431920 · Space group: C2/m (#12)

Basic Information

Formula
Cr5CdN6
Alex-ID
agm064431920
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.18
ų
Cell a
5.2525
Å
Cell b
5.2525
Å
Cell c
5.2366
Å
α angle
80.46
°
β angle
80.46
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5CdN6
Cr
5.00 · 41.7%
Cd
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3274
eV/atom
Formation energy
-0.2959
eV/atom
Corrected total energy
-100.3066
eV
Raw total energy
-100.3066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
10.0325
Total magnetisation
13.7622
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

CrN2 Cd CrN

Computed at

2024-08-08 02:06:48.372471

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: agm064431920).

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 agm064431920
data_agm064431920
_cell_length_a     5.25251
_cell_length_b     5.25251
_cell_length_c     5.23660
_cell_angle_alpha  80.46314
_cell_angle_beta   80.46314
_cell_angle_gamma  119.90868
_cell_volume       118.17627
_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 0.16505 0.83495 0.00000 1.00000
  Cr2 Cr 0.33363 0.66637 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  Cr4 Cr 0.66637 0.33363 0.50000 1.00000
  Cr5 Cr 0.83495 0.16505 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  N1 N 0.09059 0.45450 0.23176 1.00000
  N2 N 0.54550 0.90941 0.76824 1.00000
  N3 N 0.27717 0.27717 0.76076 1.00000
  N4 N 0.72283 0.72283 0.23924 1.00000
  N5 N 0.45450 0.09059 0.23176 1.00000
  N6 N 0.90941 0.54550 0.76824 1.00000
Get direct link