Navigation

HEAS Data Platform · Materials Science Database

Ca3(NiN2)2

Alexandria ALEX

Alex-ID: agm005245530 · Space group: C2/c (#15)

Basic Information

Formula
Ca3(NiN2)2
Alex-ID
agm005245530
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
234.88
ų
Cell a
6.6760
Å
Cell b
6.6760
Å
Cell c
5.4104
Å
α angle
88.33
°
β angle
88.33
°
γ angle
77.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(NiN2)2
Ca
6.00 · 33.3%
Ni
4.00 · 22.2%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2698
eV/atom
Formation energy
-0.5223
eV/atom
Corrected total energy
-108.1695
eV
Raw total energy
-108.1694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
13.7527
Total magnetisation
1.2840
μB

Additional Information

Prototype ID

A2B3C4_18_spg15

Decomposition

CaNiN CaN2

Computed at

2023-05-07 15:15:23.077125

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: agm005245530).

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 agm005245530
data_agm005245530
_cell_length_a     6.67597
_cell_length_b     6.67597
_cell_length_c     5.41040
_cell_angle_alpha  88.32965
_cell_angle_beta   88.32965
_cell_angle_gamma  77.09808
_cell_volume       234.88284
_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 0.01105 0.74451 0.54910 1.00000
  Ca2 Ca 0.25549 0.98895 0.95090 1.00000
  Ca3 Ca 0.98895 0.25549 0.45090 1.00000
  Ca4 Ca 0.74451 0.01105 0.04910 1.00000
  Ca5 Ca 0.40420 0.59580 0.25000 1.00000
  Ca6 Ca 0.59580 0.40420 0.75000 1.00000
  Ni1 Ni 0.83490 0.57741 0.08814 1.00000
  Ni2 Ni 0.42259 0.16510 0.41186 1.00000
  Ni3 Ni 0.16510 0.42259 0.91186 1.00000
  Ni4 Ni 0.57741 0.83490 0.58814 1.00000
  N1 N 0.05859 0.70836 0.02051 1.00000
  N2 N 0.29164 0.94141 0.47949 1.00000
  N3 N 0.94141 0.29164 0.97949 1.00000
  N4 N 0.70836 0.05859 0.52051 1.00000
  N5 N 0.73477 0.59349 0.41887 1.00000
  N6 N 0.40651 0.26523 0.08113 1.00000
  N7 N 0.26523 0.40651 0.58113 1.00000
  N8 N 0.59349 0.73477 0.91887 1.00000
Get direct link