Material:

Ni(C2N3)2

ID:

MMD-3384

Explore database:

Compounds with the same formula: Ni(C2N3)2 (1 entry found)
Compounds with the same elements: Ni-C-N (8 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

orthorhombic

Space group number

58

Hermann-Mauguin

Pnnm

Hall

-P 2 2n

Point group

mmm

Structure data:

Normalized formula

Ni(C2N3)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

22

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.0492

b (Å)

7.0598

c (Å)

7.2698

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

310.462

Density (g/cm3)

2.041

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

343.1 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Ni(C2N3)2

1 entry found

Compounds with the same elements: Ni-C-N

8 entries found

Binary compounds in Ni-C system

1 entry found

Binary compounds in Ni-N system

10 entries found

Binary compounds in C-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.00 μB/cell

Averaged magnetic moment

0.18 μB/atom

Magnetic polarization, Js = μ0Ms

0.15 T (= 119.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ni 2a 0.500000 0.500000 0.500000 1.55 . .
2 Ni 2a 0.000000 0.000000 0.000000 1.55 . .
3 C 8h 0.743176 0.155536 0.655453 0.00 . .
4 C 8h 0.243176 0.344464 0.844547 0.00 . .
5 C 8h 0.743176 0.155536 0.344547 0.00 . .
6 C 8h 0.243176 0.344464 0.155453 0.00 . .
7 C 8h 0.756824 0.655536 0.155453 0.00 . .
8 C 8h 0.256824 0.844464 0.344547 0.00 . .
9 C 8h 0.256824 0.844464 0.655453 0.00 . .
10 C 8h 0.756824 0.655536 0.844547 0.00 . .
11 N 4g 0.827377 0.727280 0.000000 0.03 . .
12 N 4g 0.327377 0.772720 0.500000 0.03 . .
13 N 4g 0.798256 0.096838 0.200681 0.04 . .
14 N 4g 0.298256 0.403162 0.299319 0.04 . .
15 N 8h 0.701744 0.596838 0.299319 0.04 . .
16 N 8h 0.201744 0.903162 0.200681 0.04 . .
17 N 8h 0.201744 0.903162 0.799319 0.04 . .
18 N 8h 0.701744 0.596838 0.700681 0.04 . .
19 N 8h 0.298256 0.403162 0.700681 0.04 . .
20 N 8h 0.798256 0.096838 0.799319 0.04 . .
21 N 8h 0.672623 0.227280 0.500000 0.03 . .
22 N 8h 0.172623 0.272720 0.000000 0.03 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Ni 2a 2 Ni 2a 5.90 .
1 Ni 2a 3 C 8h 3.06 .
1 Ni 2a 4 C 8h 3.15 .
1 Ni 2a 5 C 8h 3.06 .
1 Ni 2a 6 C 8h 3.15 .
1 Ni 2a 7 C 8h 3.15 .
1 Ni 2a 8 C 8h 3.06 .
1 Ni 2a 9 C 8h 3.06 .
1 Ni 2a 10 C 8h 3.15 .
1 Ni 2a 11 N 4g 4.44 .
1 Ni 2a 12 N 4g 2.19 .
1 Ni 2a 13 N 4g 4.01 .
1 Ni 2a 14 N 4g 2.02 .
1 Ni 2a 15 N 8h 2.02 .
1 Ni 2a 16 N 8h 4.01 .
1 Ni 2a 17 N 8h 4.01 .
1 Ni 2a 18 N 8h 2.02 .
1 Ni 2a 19 N 8h 2.02 .
1 Ni 2a 20 N 8h 4.01 .
1 Ni 2a 21 N 8h 2.19 .
1 Ni 2a 22 N 8h 4.44 .
2 Ni 2a 3 C 8h 3.15 .
2 Ni 2a 4 C 8h 3.06 .
2 Ni 2a 5 C 8h 3.15 .
2 Ni 2a 6 C 8h 3.06 .
2 Ni 2a 7 C 8h 3.06 .
2 Ni 2a 8 C 8h 3.15 .
2 Ni 2a 9 C 8h 3.15 .
2 Ni 2a 10 C 8h 3.06 .
2 Ni 2a 11 N 4g 2.19 .
2 Ni 2a 12 N 4g 4.44 .
2 Ni 2a 13 N 4g 2.02 .
2 Ni 2a 14 N 4g 4.01 .
2 Ni 2a 15 N 8h 4.01 .
2 Ni 2a 16 N 8h 2.02 .
2 Ni 2a 17 N 8h 2.02 .
2 Ni 2a 18 N 8h 4.01 .
2 Ni 2a 19 N 8h 4.01 .
2 Ni 2a 20 N 8h 2.02 .
2 Ni 2a 21 N 8h 4.44 .
2 Ni 2a 22 N 8h 2.19 .
3 C 8h 4 C 8h 3.58 .
3 C 8h 5 C 8h 2.26 .
3 C 8h 6 C 8h 4.91 .
3 C 8h 7 C 8h 5.07 .
3 C 8h 8 C 8h 4.31 .
3 C 8h 9 C 8h 3.67 .
3 C 8h 10 C 8h 3.79 .
3 C 8h 11 N 4g 3.96 .
3 C 8h 12 N 4g 3.86 .
3 C 8h 13 N 4g 3.35 .
3 C 8h 14 N 4g 4.12 .
3 C 8h 15 N 8h 4.06 .
3 C 8h 16 N 8h 4.67 .
3 C 8h 17 N 8h 3.46 .
3 C 8h 18 N 8h 3.14 .
3 C 8h 19 N 8h 3.23 .
3 C 8h 20 N 8h 1.17 .
3 C 8h 21 N 8h 1.31 .
3 C 8h 22 N 8h 3.70 .
4 C 8h 5 C 8h 4.91 .
4 C 8h 6 C 8h 2.26 .
4 C 8h 7 C 8h 4.31 .
4 C 8h 8 C 8h 5.07 .
4 C 8h 9 C 8h 3.79 .
4 C 8h 10 C 8h 3.67 .
4 C 8h 11 N 4g 3.86 .
4 C 8h 12 N 4g 3.96 .
4 C 8h 13 N 4g 4.12 .
4 C 8h 14 N 4g 3.35 .
4 C 8h 15 N 8h 4.67 .
4 C 8h 16 N 8h 4.06 .
4 C 8h 17 N 8h 3.14 .
4 C 8h 18 N 8h 3.46 .
4 C 8h 19 N 8h 1.17 .
4 C 8h 20 N 8h 3.23 .
4 C 8h 21 N 8h 3.70 .
4 C 8h 22 N 8h 1.31 .
5 C 8h 6 C 8h 3.58 .
5 C 8h 7 C 8h 3.79 .
5 C 8h 8 C 8h 3.67 .
5 C 8h 9 C 8h 4.31 .
5 C 8h 10 C 8h 5.07 .
5 C 8h 11 N 4g 3.96 .
5 C 8h 12 N 4g 3.86 .
5 C 8h 13 N 4g 1.17 .
5 C 8h 14 N 4g 3.23 .
5 C 8h 15 N 8h 3.14 .
5 C 8h 16 N 8h 3.46 .
5 C 8h 17 N 8h 4.67 .
5 C 8h 18 N 8h 4.06 .
5 C 8h 19 N 8h 4.12 .
5 C 8h 20 N 8h 3.35 .
5 C 8h 21 N 8h 1.31 .
5 C 8h 22 N 8h 3.70 .
6 C 8h 7 C 8h 3.67 .
6 C 8h 8 C 8h 3.79 .
6 C 8h 9 C 8h 5.07 .
6 C 8h 10 C 8h 4.31 .
6 C 8h 11 N 4g 3.86 .
6 C 8h 12 N 4g 3.96 .
6 C 8h 13 N 4g 3.23 .
6 C 8h 14 N 4g 1.17 .
6 C 8h 15 N 8h 3.46 .
6 C 8h 16 N 8h 3.14 .
6 C 8h 17 N 8h 4.06 .
6 C 8h 18 N 8h 4.67 .
6 C 8h 19 N 8h 3.35 .
6 C 8h 20 N 8h 4.12 .
6 C 8h 21 N 8h 3.70 .
6 C 8h 22 N 8h 1.31 .
7 C 8h 8 C 8h 3.58 .
7 C 8h 9 C 8h 4.91 .
7 C 8h 10 C 8h 2.26 .
7 C 8h 11 N 4g 1.31 .
7 C 8h 12 N 4g 3.70 .
7 C 8h 13 N 4g 3.14 .
7 C 8h 14 N 4g 3.46 .
7 C 8h 15 N 8h 1.17 .
7 C 8h 16 N 8h 3.23 .
7 C 8h 17 N 8h 4.12 .
7 C 8h 18 N 8h 3.35 .
7 C 8h 19 N 8h 4.67 .
7 C 8h 20 N 8h 4.06 .
7 C 8h 21 N 8h 3.96 .
7 C 8h 22 N 8h 3.86 .
8 C 8h 9 C 8h 2.26 .
8 C 8h 10 C 8h 4.91 .
8 C 8h 11 N 4g 3.70 .
8 C 8h 12 N 4g 1.31 .
8 C 8h 13 N 4g 3.46 .
8 C 8h 14 N 4g 3.14 .
8 C 8h 15 N 8h 3.23 .
8 C 8h 16 N 8h 1.17 .
8 C 8h 17 N 8h 3.35 .
8 C 8h 18 N 8h 4.12 .
8 C 8h 19 N 8h 4.06 .
8 C 8h 20 N 8h 4.67 .
8 C 8h 21 N 8h 3.86 .
8 C 8h 22 N 8h 3.96 .
9 C 8h 10 C 8h 3.58 .
9 C 8h 11 N 4g 3.70 .
9 C 8h 12 N 4g 1.31 .
9 C 8h 13 N 4g 4.67 .
9 C 8h 14 N 4g 4.06 .
9 C 8h 15 N 8h 4.12 .
9 C 8h 16 N 8h 3.35 .
9 C 8h 17 N 8h 1.17 .
9 C 8h 18 N 8h 3.23 .
9 C 8h 19 N 8h 3.14 .
9 C 8h 20 N 8h 3.46 .
9 C 8h 21 N 8h 3.86 .
9 C 8h 22 N 8h 3.96 .
10 C 8h 11 N 4g 1.31 .
10 C 8h 12 N 4g 3.70 .
10 C 8h 13 N 4g 4.06 .
10 C 8h 14 N 4g 4.67 .
10 C 8h 15 N 8h 3.35 .
10 C 8h 16 N 8h 4.12 .
10 C 8h 17 N 8h 3.23 .
10 C 8h 18 N 8h 1.17 .
10 C 8h 19 N 8h 3.46 .
10 C 8h 20 N 8h 3.14 .
10 C 8h 21 N 8h 3.96 .
10 C 8h 22 N 8h 3.86 .
11 N 4g 12 N 4g 4.74 .
11 N 4g 13 N 4g 2.99 .
11 N 4g 14 N 4g 4.25 .
11 N 4g 15 N 8h 2.48 .
11 N 4g 16 N 8h 2.97 .
11 N 4g 17 N 8h 2.97 .
11 N 4g 18 N 8h 2.48 .
11 N 4g 19 N 8h 4.25 .
11 N 4g 20 N 8h 2.99 .
11 N 4g 21 N 8h 5.15 .
11 N 4g 22 N 8h 3.83 .
12 N 4g 13 N 4g 4.25 .
12 N 4g 14 N 4g 2.99 .
12 N 4g 15 N 8h 2.97 .
12 N 4g 16 N 8h 2.48 .
12 N 4g 17 N 8h 2.48 .
12 N 4g 18 N 8h 2.97 .
12 N 4g 19 N 8h 2.99 .
12 N 4g 20 N 8h 4.25 .
12 N 4g 21 N 8h 3.83 .
12 N 4g 22 N 8h 5.15 .
13 N 4g 14 N 4g 3.79 .
13 N 4g 15 N 8h 3.65 .
13 N 4g 16 N 8h 2.80 .
13 N 4g 17 N 8h 4.04 .
13 N 4g 18 N 8h 5.10 .
13 N 4g 19 N 8h 5.20 .
13 N 4g 20 N 8h 2.92 .
13 N 4g 21 N 8h 2.48 .
13 N 4g 22 N 8h 2.97 .
14 N 4g 15 N 8h 2.80 .
14 N 4g 16 N 8h 3.65 .
14 N 4g 17 N 8h 5.10 .
14 N 4g 18 N 8h 4.04 .
14 N 4g 19 N 8h 2.92 .
14 N 4g 20 N 8h 5.20 .
14 N 4g 21 N 8h 2.97 .
14 N 4g 22 N 8h 2.48 .
15 N 8h 16 N 8h 3.79 .
15 N 8h 17 N 8h 5.20 .
15 N 8h 18 N 8h 2.92 .
15 N 8h 19 N 8h 4.04 .
15 N 8h 20 N 8h 5.10 .
15 N 8h 21 N 8h 2.99 .
15 N 8h 22 N 8h 4.25 .
16 N 8h 17 N 8h 2.92 .
16 N 8h 18 N 8h 5.20 .
16 N 8h 19 N 8h 5.10 .
16 N 8h 20 N 8h 4.04 .
16 N 8h 21 N 8h 4.25 .
16 N 8h 22 N 8h 2.99 .
17 N 8h 18 N 8h 3.79 .
17 N 8h 19 N 8h 3.65 .
17 N 8h 20 N 8h 2.80 .
17 N 8h 21 N 8h 4.25 .
17 N 8h 22 N 8h 2.99 .
18 N 8h 19 N 8h 2.80 .
18 N 8h 20 N 8h 3.65 .
18 N 8h 21 N 8h 2.99 .
18 N 8h 22 N 8h 4.25 .
19 N 8h 20 N 8h 3.79 .
19 N 8h 21 N 8h 2.97 .
19 N 8h 22 N 8h 2.48 .
20 N 8h 21 N 8h 2.48 .
20 N 8h 22 N 8h 2.97 .
21 N 8h 22 N 8h 4.74 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-22405
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