Navigation

HEAS Data Platform · Materials Science Database

Ca5(CN3)2

Alexandria ALEX

Alex-ID: agm005249383 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ca5(CN3)2
Alex-ID
agm005249383
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
329.14
ų
Cell a
5.4648
Å
Cell b
5.4648
Å
Cell c
12.2633
Å
α angle
82.38
°
β angle
82.38
°
γ angle
65.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5(CN3)2
Ca
10.00 · 38.5%
C
4.00 · 15.4%
N
12.00 · 46.2%

Energy & Stability

Energy above hull
0.3591
eV/atom
Formation energy
-0.6817
eV/atom
Corrected total energy
-170.0701
eV
Raw total energy
-170.0701
eV

Electronic Structure

Indirect band gap
1.3229
eV
Direct band gap
1.5680
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_132_spg15

Decomposition

Ca4CN4 CaCN2

Computed at

2023-05-10 12:19:29.646491

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: agm005249383).

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 agm005249383
data_agm005249383
_cell_length_a     5.46480
_cell_length_b     5.46480
_cell_length_c     12.26328
_cell_angle_alpha  82.37624
_cell_angle_beta   82.37624
_cell_angle_gamma  65.52186
_cell_volume       329.14032
_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
  Ca1 Ca 0.59197 0.40803 0.75000 1.00000
  Ca2 Ca 0.40803 0.59197 0.25000 1.00000
  Ca3 Ca 0.20356 0.67774 0.99369 1.00000
  Ca4 Ca 0.32226 0.79644 0.50631 1.00000
  Ca5 Ca 0.79644 0.32226 0.00631 1.00000
  Ca6 Ca 0.67774 0.20356 0.49369 1.00000
  Ca7 Ca 0.90366 0.79060 0.70809 1.00000
  Ca8 Ca 0.20940 0.09634 0.79191 1.00000
  Ca9 Ca 0.09634 0.20940 0.29191 1.00000
  Ca10 Ca 0.79060 0.90366 0.20809 1.00000
  C1 C 0.08275 0.36930 0.57585 1.00000
  C2 C 0.63070 0.91725 0.92415 1.00000
  C3 C 0.91725 0.63070 0.42415 1.00000
  C4 C 0.36930 0.08275 0.07585 1.00000
  N1 N 0.27727 0.40715 0.64064 1.00000
  N2 N 0.59285 0.72273 0.85936 1.00000
  N3 N 0.72273 0.59285 0.35936 1.00000
  N4 N 0.40715 0.27727 0.14064 1.00000
  N5 N 0.82097 0.64004 0.54831 1.00000
  N6 N 0.35996 0.17903 0.95169 1.00000
  N7 N 0.17903 0.35996 0.45169 1.00000
  N8 N 0.64004 0.82097 0.04831 1.00000
  N9 N 0.00646 0.15000 0.62472 1.00000
  N10 N 0.85000 0.99354 0.87528 1.00000
  N11 N 0.99354 0.85000 0.37528 1.00000
  N12 N 0.15000 0.00646 0.12472 1.00000
Get direct link