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Ca3NiN3

Alexandria ALEX

Alex-ID: agm005257044 · Space group: P6_3/m (#176)

Basic Information

Formula
Ca3NiN3
Alex-ID
agm005257044
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
220.78
ų
Cell a
7.1385
Å
Cell b
7.1385
Å
Cell c
5.0027
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3NiN3
Ca
6.00 · 42.9%
Ni
2.00 · 14.3%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1127
eV/atom
Formation energy
-0.7335
eV/atom
Corrected total energy
-81.5633
eV
Raw total energy
-81.5633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.1188
Total magnetisation
0.0043
μB

Additional Information

Prototype ID

AB3C3_42_spg176

Decomposition

Ca3N2 CaNiN CaN2

Computed at

2023-05-06 17:49:38.601101

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: agm005257044).

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 agm005257044
data_agm005257044
_cell_length_a     7.13852
_cell_length_b     7.13852
_cell_length_c     5.00271
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       220.77631
_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 0.91776 0.63888 0.25000 1.00000
  Ca2 Ca 0.72111 0.08224 0.25000 1.00000
  Ca3 Ca 0.36112 0.27889 0.25000 1.00000
  Ca4 Ca 0.08224 0.36112 0.75000 1.00000
  Ca5 Ca 0.27889 0.91776 0.75000 1.00000
  Ca6 Ca 0.63888 0.72111 0.75000 1.00000
  Ni1 Ni 0.66667 0.33333 0.75000 1.00000
  Ni2 Ni 0.33333 0.66667 0.25000 1.00000
  N1 N 0.90186 0.60029 0.75000 1.00000
  N2 N 0.69843 0.09814 0.75000 1.00000
  N3 N 0.39971 0.30157 0.75000 1.00000
  N4 N 0.09814 0.39971 0.25000 1.00000
  N5 N 0.30157 0.90186 0.25000 1.00000
  N6 N 0.60029 0.69843 0.25000 1.00000
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