Material:

Co5NiN4

ID:

MMD-2705

Explore database:

Compounds with the same formula: Co5NiN4 (1 entry found)
Compounds with the same elements: Co-Ni-N (6 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

59

Hermann-Mauguin

Pmmn

Hall

P 2 2ab -1ab

Point group

mmm

Structure data:

Normalized formula

Co5NiN4

The number of formula units per unit cell

2

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)

5.7827

b (Å)

7.2422

c (Å)

4.4481

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

186.284

Density (g/cm3)

7.299

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

225.4 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: Co5NiN4

1 entry found

Compounds with the same elements: Co-Ni-N

6 entries found

Binary compounds in Co-Ni system

8 entries found

Binary compounds in Co-N system

183 entries found

Binary compounds in Ni-N system

10 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 Co 8g 0.742028 0.274580 0.324607 0.00 . .
2 Co 8g 0.742028 0.274580 0.675393 0.00 . .
3 Co 8g 0.742028 0.725420 0.324607 0.00 . .
4 Co 8g 0.742028 0.725420 0.675393 0.00 . .
5 Co 8g 0.257972 0.225420 0.175393 0.00 . .
6 Co 8g 0.257972 0.225420 0.824607 0.00 . .
7 Co 8g 0.257972 0.774580 0.175393 0.00 . .
8 Co 8g 0.257972 0.774580 0.824607 0.00 . .
9 Co 2a 0.249248 0.500000 0.500000 -0.00 . .
10 Co 2a 0.750752 0.000000 0.000000 -0.00 . .
11 Ni 2b 0.326656 0.000000 0.500000 0.00 . .
12 Ni 2b 0.673344 0.500000 0.000000 0.00 . .
13 N 4e 0.021211 0.769019 0.500000 0.00 . .
14 N 4e 0.021211 0.230981 0.500000 0.00 . .
15 N 4e 0.978789 0.730981 0.000000 0.00 . .
16 N 4e 0.978789 0.269019 0.000000 0.00 . .
17 N 4f 0.445199 0.500000 0.251266 0.00 . .
18 N 4f 0.445199 0.500000 0.748734 0.00 . .
19 N 4f 0.554801 0.000000 0.248734 -0.00 . .
20 N 4f 0.554801 0.000000 0.751266 -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 Co 8g 2 Co 8g 1.56 .
1 Co 8g 3 Co 8g 3.27 .
1 Co 8g 4 Co 8g 3.62 .
1 Co 8g 5 Co 8g 2.90 .
1 Co 8g 6 Co 8g 3.59 .
1 Co 8g 7 Co 8g 4.62 .
1 Co 8g 8 Co 8g 5.09 .
1 Co 8g 9 Co 2a 3.38 .
1 Co 8g 10 Co 2a 2.46 .
1 Co 8g 11 Ni 2b 3.21 .
1 Co 8g 12 Ni 2b 2.22 .
1 Co 8g 13 N 4e 4.00 .
1 Co 8g 14 N 4e 1.82 .
1 Co 8g 15 N 4e 3.86 .
1 Co 8g 16 N 4e 1.99 .
1 Co 8g 17 N 4f 2.39 .
1 Co 8g 18 N 4f 3.03 .
1 Co 8g 19 N 4f 2.29 .
1 Co 8g 20 N 4f 2.95 .
2 Co 8g 3 Co 8g 3.62 .
2 Co 8g 4 Co 8g 3.27 .
2 Co 8g 5 Co 8g 3.59 .
2 Co 8g 6 Co 8g 2.90 .
2 Co 8g 7 Co 8g 5.09 .
2 Co 8g 8 Co 8g 4.62 .
2 Co 8g 9 Co 2a 3.38 .
2 Co 8g 10 Co 2a 2.46 .
2 Co 8g 11 Ni 2b 3.21 .
2 Co 8g 12 Ni 2b 2.22 .
2 Co 8g 13 N 4e 4.00 .
2 Co 8g 14 N 4e 1.82 .
2 Co 8g 15 N 4e 3.86 .
2 Co 8g 16 N 4e 1.99 .
2 Co 8g 17 N 4f 3.03 .
2 Co 8g 18 N 4f 2.39 .
2 Co 8g 19 N 4f 2.95 .
2 Co 8g 20 N 4f 2.29 .
3 Co 8g 4 Co 8g 1.56 .
3 Co 8g 5 Co 8g 4.62 .
3 Co 8g 6 Co 8g 5.09 .
3 Co 8g 7 Co 8g 2.90 .
3 Co 8g 8 Co 8g 3.59 .
3 Co 8g 9 Co 2a 3.38 .
3 Co 8g 10 Co 2a 2.46 .
3 Co 8g 11 Ni 2b 3.21 .
3 Co 8g 12 Ni 2b 2.22 .
3 Co 8g 13 N 4e 1.82 .
3 Co 8g 14 N 4e 4.00 .
3 Co 8g 15 N 4e 1.99 .
3 Co 8g 16 N 4e 3.86 .
3 Co 8g 17 N 4f 2.39 .
3 Co 8g 18 N 4f 3.03 .
3 Co 8g 19 N 4f 2.29 .
3 Co 8g 20 N 4f 2.95 .
4 Co 8g 5 Co 8g 5.09 .
4 Co 8g 6 Co 8g 4.62 .
4 Co 8g 7 Co 8g 3.59 .
4 Co 8g 8 Co 8g 2.90 .
4 Co 8g 9 Co 2a 3.38 .
4 Co 8g 10 Co 2a 2.46 .
4 Co 8g 11 Ni 2b 3.21 .
4 Co 8g 12 Ni 2b 2.22 .
4 Co 8g 13 N 4e 1.82 .
4 Co 8g 14 N 4e 4.00 .
4 Co 8g 15 N 4e 1.99 .
4 Co 8g 16 N 4e 3.86 .
4 Co 8g 17 N 4f 3.03 .
4 Co 8g 18 N 4f 2.39 .
4 Co 8g 19 N 4f 2.95 .
4 Co 8g 20 N 4f 2.29 .
5 Co 8g 6 Co 8g 1.56 .
5 Co 8g 7 Co 8g 3.27 .
5 Co 8g 8 Co 8g 3.62 .
5 Co 8g 9 Co 2a 2.46 .
5 Co 8g 10 Co 2a 3.38 .
5 Co 8g 11 Ni 2b 2.22 .
5 Co 8g 12 Ni 2b 3.21 .
5 Co 8g 13 N 4e 3.86 .
5 Co 8g 14 N 4e 1.99 .
5 Co 8g 15 N 4e 4.00 .
5 Co 8g 16 N 4e 1.82 .
5 Co 8g 17 N 4f 2.29 .
5 Co 8g 18 N 4f 2.95 .
5 Co 8g 19 N 4f 2.39 .
5 Co 8g 20 N 4f 3.03 .
6 Co 8g 7 Co 8g 3.62 .
6 Co 8g 8 Co 8g 3.27 .
6 Co 8g 9 Co 2a 2.46 .
6 Co 8g 10 Co 2a 3.38 .
6 Co 8g 11 Ni 2b 2.22 .
6 Co 8g 12 Ni 2b 3.21 .
6 Co 8g 13 N 4e 3.86 .
6 Co 8g 14 N 4e 1.99 .
6 Co 8g 15 N 4e 4.00 .
6 Co 8g 16 N 4e 1.82 .
6 Co 8g 17 N 4f 2.95 .
6 Co 8g 18 N 4f 2.29 .
6 Co 8g 19 N 4f 3.03 .
6 Co 8g 20 N 4f 2.39 .
7 Co 8g 8 Co 8g 1.56 .
7 Co 8g 9 Co 2a 2.46 .
7 Co 8g 10 Co 2a 3.38 .
7 Co 8g 11 Ni 2b 2.22 .
7 Co 8g 12 Ni 2b 3.21 .
7 Co 8g 13 N 4e 1.99 .
7 Co 8g 14 N 4e 3.86 .
7 Co 8g 15 N 4e 1.82 .
7 Co 8g 16 N 4e 4.00 .
7 Co 8g 17 N 4f 2.29 .
7 Co 8g 18 N 4f 2.95 .
7 Co 8g 19 N 4f 2.39 .
7 Co 8g 20 N 4f 3.03 .
8 Co 8g 9 Co 2a 2.46 .
8 Co 8g 10 Co 2a 3.38 .
8 Co 8g 11 Ni 2b 2.22 .
8 Co 8g 12 Ni 2b 3.21 .
8 Co 8g 13 N 4e 1.99 .
8 Co 8g 14 N 4e 3.86 .
8 Co 8g 15 N 4e 1.82 .
8 Co 8g 16 N 4e 4.00 .
8 Co 8g 17 N 4f 2.95 .
8 Co 8g 18 N 4f 2.29 .
8 Co 8g 19 N 4f 3.03 .
8 Co 8g 20 N 4f 2.39 .
9 Co 2a 10 Co 2a 5.14 .
9 Co 2a 11 Ni 2b 3.65 .
9 Co 2a 12 Ni 2b 3.31 .
9 Co 2a 13 N 4e 2.35 .
9 Co 2a 14 N 4e 2.35 .
9 Co 2a 15 N 4e 3.19 .
9 Co 2a 16 N 4e 3.19 .
9 Co 2a 17 N 4f 1.58 .
9 Co 2a 18 N 4f 1.58 .
9 Co 2a 19 N 4f 4.18 .
9 Co 2a 20 N 4f 4.18 .
10 Co 2a 11 Ni 2b 3.31 .
10 Co 2a 12 Ni 2b 3.65 .
10 Co 2a 13 N 4e 3.19 .
10 Co 2a 14 N 4e 3.19 .
10 Co 2a 15 N 4e 2.35 .
10 Co 2a 16 N 4e 2.35 .
10 Co 2a 17 N 4f 4.18 .
10 Co 2a 18 N 4f 4.18 .
10 Co 2a 19 N 4f 1.58 .
10 Co 2a 20 N 4f 1.58 .
11 Ni 2b 12 Ni 2b 4.70 .
11 Ni 2b 13 N 4e 2.43 .
11 Ni 2b 14 N 4e 2.43 .
11 Ni 2b 15 N 4e 3.58 .
11 Ni 2b 16 N 4e 3.58 .
11 Ni 2b 17 N 4f 3.85 .
11 Ni 2b 18 N 4f 3.85 .
11 Ni 2b 19 N 4f 1.73 .
11 Ni 2b 20 N 4f 1.73 .
12 Ni 2b 13 N 4e 3.58 .
12 Ni 2b 14 N 4e 3.58 .
12 Ni 2b 15 N 4e 2.43 .
12 Ni 2b 16 N 4e 2.43 .
12 Ni 2b 17 N 4f 1.73 .
12 Ni 2b 18 N 4f 1.73 .
12 Ni 2b 19 N 4f 3.85 .
12 Ni 2b 20 N 4f 3.85 .
13 N 4e 14 N 4e 3.35 .
13 N 4e 15 N 4e 2.25 .
13 N 4e 16 N 4e 4.26 .
13 N 4e 17 N 4f 3.32 .
13 N 4e 18 N 4f 3.32 .
13 N 4e 19 N 4f 3.36 .
13 N 4e 20 N 4f 3.36 .
14 N 4e 15 N 4e 4.26 .
14 N 4e 16 N 4e 2.25 .
14 N 4e 17 N 4f 3.32 .
14 N 4e 18 N 4f 3.32 .
14 N 4e 19 N 4f 3.36 .
14 N 4e 20 N 4f 3.36 .
15 N 4e 16 N 4e 3.35 .
15 N 4e 17 N 4f 3.36 .
15 N 4e 18 N 4f 3.36 .
15 N 4e 19 N 4f 3.32 .
15 N 4e 20 N 4f 3.32 .
16 N 4e 17 N 4f 3.36 .
16 N 4e 18 N 4f 3.36 .
16 N 4e 19 N 4f 3.32 .
16 N 4e 20 N 4f 3.32 .
17 N 4f 18 N 4f 2.21 .
17 N 4f 19 N 4f 3.68 .
17 N 4f 20 N 4f 4.30 .
18 N 4f 19 N 4f 4.30 .
18 N 4f 20 N 4f 3.68 .
19 N 4f 20 N 4f 2.21 .
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-1246516
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