Material:

Ni(CN)2

ID:

MMD-3337

Explore database:

Compounds with the same formula: Ni(CN)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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Ni(CN)2

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

13.7936

b (Å)

3.0090

c (Å)

6.3721

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

264.470

Density (g/cm3)

2.781

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

585.7 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(CN)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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ni 4c 0.250000 0.471034 0.636253 0.00 . .
2 Ni 4c 0.250000 0.028966 0.136253 0.00 . .
3 Ni 4c 0.750000 0.528966 0.363747 0.00 . .
4 Ni 4c 0.750000 0.971034 0.863747 0.00 . .
5 C 4c 0.250000 0.127713 0.789487 0.00 . .
6 C 4c 0.250000 0.372287 0.289487 0.00 . .
7 C 4c 0.750000 0.872287 0.210513 0.00 . .
8 C 4c 0.750000 0.627713 0.710513 0.00 . .
9 C 4c 0.250000 0.832453 0.950303 -0.00 . .
10 C 4c 0.250000 0.667547 0.450303 -0.00 . .
11 C 4c 0.750000 0.167547 0.049697 -0.00 . .
12 C 4c 0.750000 0.332453 0.549697 -0.00 . .
13 N 4c 0.250000 0.683626 0.535658 0.00 . .
14 N 4c 0.250000 0.816374 0.035658 0.00 . .
15 N 4c 0.750000 0.316374 0.464342 0.00 . .
16 N 4c 0.750000 0.183626 0.964342 0.00 . .
17 N 4c 0.250000 0.257944 0.729044 -0.00 . .
18 N 4c 0.250000 0.242056 0.229044 -0.00 . .
19 N 4c 0.750000 0.742056 0.270956 -0.00 . .
20 N 4c 0.750000 0.757944 0.770956 -0.00 . .
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 4c 2 Ni 4c 3.45 .
1 Ni 4c 3 Ni 4c 7.11 .
1 Ni 4c 4 Ni 4c 7.21 .
1 Ni 4c 5 C 4c 1.42 .
1 Ni 4c 6 C 4c 2.23 .
1 Ni 4c 7 C 4c 7.51 .
1 Ni 4c 8 C 4c 6.93 .
1 Ni 4c 9 C 4c 2.28 .
1 Ni 4c 10 C 4c 1.32 .
1 Ni 4c 11 C 4c 7.44 .
1 Ni 4c 12 C 4c 6.93 .
1 Ni 4c 13 N 4c 0.91 .
1 Ni 4c 14 N 4c 2.75 .
1 Ni 4c 15 N 4c 7.00 .
1 Ni 4c 16 N 4c 7.26 .
1 Ni 4c 17 N 4c 0.87 .
1 Ni 4c 18 N 4c 2.68 .
1 Ni 4c 19 N 4c 7.32 .
1 Ni 4c 20 N 4c 7.00 .
2 Ni 4c 3 Ni 4c 7.21 .
2 Ni 4c 4 Ni 4c 7.11 .
2 Ni 4c 5 C 4c 2.23 .
2 Ni 4c 6 C 4c 1.42 .
2 Ni 4c 7 C 4c 6.93 .
2 Ni 4c 8 C 4c 7.51 .
2 Ni 4c 9 C 4c 1.32 .
2 Ni 4c 10 C 4c 2.28 .
2 Ni 4c 11 C 4c 6.93 .
2 Ni 4c 12 C 4c 7.44 .
2 Ni 4c 13 N 4c 2.75 .
2 Ni 4c 14 N 4c 0.91 .
2 Ni 4c 15 N 4c 7.26 .
2 Ni 4c 16 N 4c 7.00 .
2 Ni 4c 17 N 4c 2.68 .
2 Ni 4c 18 N 4c 0.87 .
2 Ni 4c 19 N 4c 7.00 .
2 Ni 4c 20 N 4c 7.32 .
3 Ni 4c 4 Ni 4c 3.45 .
3 Ni 4c 5 C 4c 7.51 .
3 Ni 4c 6 C 4c 6.93 .
3 Ni 4c 7 C 4c 1.42 .
3 Ni 4c 8 C 4c 2.23 .
3 Ni 4c 9 C 4c 7.44 .
3 Ni 4c 10 C 4c 6.93 .
3 Ni 4c 11 C 4c 2.28 .
3 Ni 4c 12 C 4c 1.32 .
3 Ni 4c 13 N 4c 7.00 .
3 Ni 4c 14 N 4c 7.26 .
3 Ni 4c 15 N 4c 0.91 .
3 Ni 4c 16 N 4c 2.75 .
3 Ni 4c 17 N 4c 7.32 .
3 Ni 4c 18 N 4c 7.00 .
3 Ni 4c 19 N 4c 0.87 .
3 Ni 4c 20 N 4c 2.68 .
4 Ni 4c 5 C 4c 6.93 .
4 Ni 4c 6 C 4c 7.51 .
4 Ni 4c 7 C 4c 2.23 .
4 Ni 4c 8 C 4c 1.42 .
4 Ni 4c 9 C 4c 6.93 .
4 Ni 4c 10 C 4c 7.44 .
4 Ni 4c 11 C 4c 1.32 .
4 Ni 4c 12 C 4c 2.28 .
4 Ni 4c 13 N 4c 7.26 .
4 Ni 4c 14 N 4c 7.00 .
4 Ni 4c 15 N 4c 2.75 .
4 Ni 4c 16 N 4c 0.91 .
4 Ni 4c 17 N 4c 7.00 .
4 Ni 4c 18 N 4c 7.32 .
4 Ni 4c 19 N 4c 2.68 .
4 Ni 4c 20 N 4c 0.87 .
5 C 4c 6 C 4c 3.27 .
5 C 4c 7 C 4c 7.44 .
5 C 4c 8 C 4c 7.08 .
5 C 4c 9 C 4c 1.36 .
5 C 4c 10 C 4c 2.57 .
5 C 4c 11 C 4c 7.09 .
5 C 4c 12 C 4c 7.09 .
5 C 4c 13 N 4c 2.10 .
5 C 4c 14 N 4c 1.83 .
5 C 4c 15 N 4c 7.22 .
5 C 4c 16 N 4c 6.99 .
5 C 4c 17 N 4c 0.55 .
5 C 4c 18 N 4c 2.82 .
5 C 4c 19 N 4c 7.64 .
5 C 4c 20 N 4c 6.99 .
6 C 4c 7 C 4c 7.08 .
6 C 4c 8 C 4c 7.44 .
6 C 4c 9 C 4c 2.57 .
6 C 4c 10 C 4c 1.36 .
6 C 4c 11 C 4c 7.09 .
6 C 4c 12 C 4c 7.09 .
6 C 4c 13 N 4c 1.83 .
6 C 4c 14 N 4c 2.10 .
6 C 4c 15 N 4c 6.99 .
6 C 4c 16 N 4c 7.22 .
6 C 4c 17 N 4c 2.82 .
6 C 4c 18 N 4c 0.55 .
6 C 4c 19 N 4c 6.99 .
6 C 4c 20 N 4c 7.64 .
7 C 4c 8 C 4c 3.27 .
7 C 4c 9 C 4c 7.09 .
7 C 4c 10 C 4c 7.09 .
7 C 4c 11 C 4c 1.36 .
7 C 4c 12 C 4c 2.57 .
7 C 4c 13 N 4c 7.22 .
7 C 4c 14 N 4c 6.99 .
7 C 4c 15 N 4c 2.10 .
7 C 4c 16 N 4c 1.83 .
7 C 4c 17 N 4c 7.64 .
7 C 4c 18 N 4c 6.99 .
7 C 4c 19 N 4c 0.55 .
7 C 4c 20 N 4c 2.82 .
8 C 4c 9 C 4c 7.09 .
8 C 4c 10 C 4c 7.09 .
8 C 4c 11 C 4c 2.57 .
8 C 4c 12 C 4c 1.36 .
8 C 4c 13 N 4c 6.99 .
8 C 4c 14 N 4c 7.22 .
8 C 4c 15 N 4c 1.83 .
8 C 4c 16 N 4c 2.10 .
8 C 4c 17 N 4c 6.99 .
8 C 4c 18 N 4c 7.64 .
8 C 4c 19 N 4c 2.82 .
8 C 4c 20 N 4c 0.55 .
9 C 4c 10 C 4c 3.22 .
9 C 4c 11 C 4c 7.00 .
9 C 4c 12 C 4c 7.51 .
9 C 4c 13 N 4c 2.68 .
9 C 4c 14 N 4c 0.55 .
9 C 4c 15 N 4c 7.70 .
9 C 4c 16 N 4c 6.98 .
9 C 4c 17 N 4c 1.90 .
9 C 4c 18 N 4c 2.16 .
9 C 4c 19 N 4c 7.20 .
9 C 4c 20 N 4c 6.99 .
10 C 4c 11 C 4c 7.51 .
10 C 4c 12 C 4c 7.00 .
10 C 4c 13 N 4c 0.55 .
10 C 4c 14 N 4c 2.68 .
10 C 4c 15 N 4c 6.98 .
10 C 4c 16 N 4c 7.70 .
10 C 4c 17 N 4c 2.16 .
10 C 4c 18 N 4c 1.90 .
10 C 4c 19 N 4c 6.99 .
10 C 4c 20 N 4c 7.20 .
11 C 4c 12 C 4c 3.22 .
11 C 4c 13 N 4c 7.70 .
11 C 4c 14 N 4c 6.98 .
11 C 4c 15 N 4c 2.68 .
11 C 4c 16 N 4c 0.55 .
11 C 4c 17 N 4c 7.20 .
11 C 4c 18 N 4c 6.99 .
11 C 4c 19 N 4c 1.90 .
11 C 4c 20 N 4c 2.16 .
12 C 4c 13 N 4c 6.98 .
12 C 4c 14 N 4c 7.70 .
12 C 4c 15 N 4c 0.55 .
12 C 4c 16 N 4c 2.68 .
12 C 4c 17 N 4c 6.99 .
12 C 4c 18 N 4c 7.20 .
12 C 4c 19 N 4c 2.16 .
12 C 4c 20 N 4c 1.90 .
13 N 4c 14 N 4c 3.21 .
13 N 4c 15 N 4c 7.00 .
13 N 4c 16 N 4c 7.57 .
13 N 4c 17 N 4c 1.78 .
13 N 4c 18 N 4c 2.36 .
13 N 4c 19 N 4c 7.10 .
13 N 4c 20 N 4c 7.06 .
14 N 4c 15 N 4c 7.57 .
14 N 4c 16 N 4c 7.00 .
14 N 4c 17 N 4c 2.36 .
14 N 4c 18 N 4c 1.78 .
14 N 4c 19 N 4c 7.06 .
14 N 4c 20 N 4c 7.10 .
15 N 4c 16 N 4c 3.21 .
15 N 4c 17 N 4c 7.10 .
15 N 4c 18 N 4c 7.06 .
15 N 4c 19 N 4c 1.78 .
15 N 4c 20 N 4c 2.36 .
16 N 4c 17 N 4c 7.06 .
16 N 4c 18 N 4c 7.10 .
16 N 4c 19 N 4c 2.36 .
16 N 4c 20 N 4c 1.78 .
17 N 4c 18 N 4c 3.19 .
17 N 4c 19 N 4c 7.63 .
17 N 4c 20 N 4c 7.06 .
18 N 4c 19 N 4c 7.06 .
18 N 4c 20 N 4c 7.63 .
19 N 4c 20 N 4c 3.19 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1246305
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: