Ca5(NiN2)2
Alexandria ALEXAlex-ID: agm020045174 · Space group: P4/ncc (#130)
Basic Information
Formula
Ca5(NiN2)2
Alex-ID
agm020045174
Elements
3
Sites
44
Space group
P4/ncc (#130)
Crystal system
tetragonal
Volume
779.89
ų
Cell a
8.0122
Å
Cell b
8.0122
Å
Cell c
12.1488
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca5(NiN2)2
Ca
20.00 · 45.5%
Ni
8.00 · 18.2%
N
16.00 · 36.4%
Energy & Stability
Energy above hull
0.0521
eV/atom
Formation energy
-0.8160
eV/atom
Corrected total energy
-249.4559
eV
Raw total energy
-249.4559
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.9102
Total magnetisation
8.0804
μB
Additional Information
Prototype ID
A2B4C5_9_spg130
Decomposition
Ca3N2 CaNiN
Computed at
2024-10-16 06:49:09.712585
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: agm020045174).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm020045174
data_agm020045174
_cell_length_a 8.01217
_cell_length_b 8.01217
_cell_length_c 12.14880
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 779.89125
_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 0.50000 0.00000 0.64604 1.00000
Ca2 Ca 0.00000 0.50000 0.85396 1.00000
Ca3 Ca 0.50000 0.00000 0.14604 1.00000
Ca4 Ca 0.00000 0.50000 0.35396 1.00000
Ca5 Ca 0.17607 0.88526 0.40608 1.00000
Ca6 Ca 0.88526 0.82393 0.59392 1.00000
Ca7 Ca 0.32393 0.61474 0.59392 1.00000
Ca8 Ca 0.82393 0.11474 0.40608 1.00000
Ca9 Ca 0.17607 0.11474 0.90608 1.00000
Ca10 Ca 0.32393 0.38526 0.09392 1.00000
Ca11 Ca 0.38526 0.67607 0.90608 1.00000
Ca12 Ca 0.82393 0.88526 0.90608 1.00000
Ca13 Ca 0.88526 0.17607 0.09392 1.00000
Ca14 Ca 0.61474 0.32393 0.90608 1.00000
Ca15 Ca 0.61474 0.67607 0.40608 1.00000
Ca16 Ca 0.67607 0.38526 0.59392 1.00000
Ca17 Ca 0.11474 0.17607 0.59392 1.00000
Ca18 Ca 0.38526 0.32393 0.40608 1.00000
Ca19 Ca 0.67607 0.61474 0.09392 1.00000
Ca20 Ca 0.11474 0.82393 0.09392 1.00000
Ni1 Ni 0.15798 0.15798 0.25000 1.00000
Ni2 Ni 0.65798 0.34202 0.25000 1.00000
Ni3 Ni 0.15798 0.84202 0.75000 1.00000
Ni4 Ni 0.84202 0.84202 0.25000 1.00000
Ni5 Ni 0.84202 0.15798 0.75000 1.00000
Ni6 Ni 0.65798 0.65798 0.75000 1.00000
Ni7 Ni 0.34202 0.65798 0.25000 1.00000
Ni8 Ni 0.34202 0.34202 0.75000 1.00000
N1 N 0.88822 0.19763 0.89367 1.00000
N2 N 0.30237 0.38822 0.89367 1.00000
N3 N 0.61178 0.69763 0.60633 1.00000
N4 N 0.19763 0.11178 0.10633 1.00000
N5 N 0.30237 0.61178 0.39367 1.00000
N6 N 0.19763 0.88822 0.60633 1.00000
N7 N 0.69763 0.61178 0.89367 1.00000
N8 N 0.80237 0.11178 0.60633 1.00000
N9 N 0.80237 0.88822 0.10633 1.00000
N10 N 0.11178 0.19763 0.39367 1.00000
N11 N 0.88822 0.80237 0.39367 1.00000
N12 N 0.69763 0.38822 0.39367 1.00000
N13 N 0.61178 0.30237 0.10633 1.00000
N14 N 0.11178 0.80237 0.89367 1.00000
N15 N 0.38822 0.30237 0.60633 1.00000
N16 N 0.38822 0.69763 0.10633 1.00000
