Material:

Zr2Co15N2

ID:

MMD-680

Explore database:

Compounds with the same formula: Zr2Co15N2 (1 entry found)
Compounds with the same elements: Zr-Co-N (79 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

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

Structure data:

Normalized formula

Zr2Co15N2

The number of formula units per unit cell

1

The total number of atoms per unit cell

19

The number of inequivalent sites per unit cell

19

Structure search

AGA search

Lattice parameters:

a (Å)

10.8700

b (Å)

4.5880

c (Å)

4.4520

α (deg.)

90.609

β (deg.)

96.196

γ (deg.)

80.477

Volume (Å3)

217.683

Density (g/cm3)

8.349

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-179.3 meV/atom

Formation energy above hull

138.8 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2Co15N2

1 entry found

Compounds with the same elements: Zr-Co-N

79 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-N system

17 entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

23.91 μB/cell

Averaged magnetic moment

1.26 μB/atom

Magnetic polarization, Js = μ0Ms

1.28 T (= 1018.6 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 N 1a 0.818990 0.606320 0.444690 0.02 . .
2 N 1a 0.794560 0.112030 0.937980 0.05 . .
3 Co 1a 0.626360 0.689700 0.393670 1.44 . .
4 Co 1a 0.227270 0.080850 0.805960 1.70 . .
5 Co 1a 0.997860 0.725850 0.491110 1.48 . .
6 Co 1a 0.518100 0.234090 0.364590 1.68 . .
7 Co 1a 0.216150 0.603230 0.757900 1.75 . .
8 Co 1a 0.194210 0.861400 0.280350 1.70 . .
9 Co 1a 0.598700 0.453160 0.884760 1.58 . .
10 Co 1a 0.991310 0.007450 0.983460 1.53 . .
11 Co 1a 0.408570 0.278080 0.836130 1.72 . .
12 Co 1a 0.044190 0.221090 0.515460 1.69 . .
13 Co 1a 0.419240 0.774930 0.586980 1.72 . .
14 Co 1a 0.603570 0.956250 0.888250 1.59 . .
15 Co 1a 0.418940 0.769860 0.092030 1.71 . .
16 Co 1a 0.080420 0.453050 0.054680 1.62 . .
17 Co 1a 0.293790 0.323860 0.313100 1.81 . .
18 Zr 1a 0.833270 0.593010 0.948140 -0.07 . .
19 Zr 1a 0.778890 0.127070 0.434080 -0.08 . .
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 N 1a 2 N 1a 3.18 .
1 N 1a 3 Co 1a 2.05 .
1 N 1a 4 Co 1a 4.81 .
1 N 1a 5 Co 1a 2.09 .
1 N 1a 6 Co 1a 3.91 .
1 N 1a 7 Co 1a 4.39 .
1 N 1a 8 Co 1a 4.56 .
1 N 1a 9 Co 1a 3.42 .
1 N 1a 10 Co 1a 3.57 .
1 N 1a 11 Co 1a 5.39 .
1 N 1a 12 Co 1a 2.76 .
1 N 1a 13 Co 1a 4.40 .
1 N 1a 14 Co 1a 3.41 .
1 N 1a 15 Co 1a 4.41 .
1 N 1a 16 Co 1a 3.46 .
1 N 1a 17 Co 1a 5.20 .
1 N 1a 18 Zr 1a 2.23 .
1 N 1a 19 Zr 1a 2.31 .
2 N 1a 3 Co 1a 3.62 .
2 N 1a 4 Co 1a 4.78 .
2 N 1a 5 Co 1a 3.40 .
2 N 1a 6 Co 1a 3.69 .
2 N 1a 7 Co 1a 4.93 .
2 N 1a 8 Co 1a 4.41 .
2 N 1a 9 Co 1a 2.42 .
2 N 1a 10 Co 1a 2.10 .
2 N 1a 11 Co 1a 4.11 .
2 N 1a 12 Co 1a 3.57 .
2 N 1a 13 Co 1a 4.71 .
2 N 1a 14 Co 1a 2.29 .
2 N 1a 15 Co 1a 4.73 .
2 N 1a 16 Co 1a 3.69 .
2 N 1a 17 Co 1a 5.74 .
2 N 1a 18 Zr 1a 2.31 .
2 N 1a 19 Zr 1a 2.23 .
3 Co 1a 4 Co 1a 4.89 .
3 Co 1a 5 Co 1a 4.05 .
3 Co 1a 6 Co 1a 2.56 .
3 Co 1a 7 Co 1a 4.98 .
3 Co 1a 8 Co 1a 4.61 .
3 Co 1a 9 Co 1a 2.51 .
3 Co 1a 10 Co 1a 4.93 .
3 Co 1a 11 Co 1a 3.93 .
3 Co 1a 12 Co 1a 4.67 .
3 Co 1a 13 Co 1a 2.47 .
3 Co 1a 14 Co 1a 2.52 .
3 Co 1a 15 Co 1a 2.47 .
3 Co 1a 16 Co 1a 5.26 .
3 Co 1a 17 Co 1a 4.21 .
3 Co 1a 18 Zr 1a 3.13 .
3 Co 1a 19 Zr 1a 2.80 .
4 Co 1a 5 Co 1a 3.37 .
4 Co 1a 6 Co 1a 3.96 .
4 Co 1a 7 Co 1a 2.22 .
4 Co 1a 8 Co 1a 2.44 .
4 Co 1a 9 Co 1a 4.54 .
4 Co 1a 10 Co 1a 2.84 .
4 Co 1a 11 Co 1a 2.29 .
4 Co 1a 12 Co 1a 2.26 .
4 Co 1a 13 Co 1a 2.59 .
4 Co 1a 14 Co 1a 4.01 .
4 Co 1a 15 Co 1a 2.55 .
4 Co 1a 16 Co 1a 2.48 .
4 Co 1a 17 Co 1a 2.59 .
4 Co 1a 18 Zr 1a 4.64 .
4 Co 1a 19 Zr 1a 4.95 .
5 Co 1a 6 Co 1a 5.32 .
5 Co 1a 7 Co 1a 2.51 .
5 Co 1a 8 Co 1a 2.59 .
5 Co 1a 9 Co 1a 5.18 .
5 Co 1a 10 Co 1a 2.53 .
5 Co 1a 11 Co 1a 4.70 .
5 Co 1a 12 Co 1a 2.29 .
5 Co 1a 13 Co 1a 4.60 .
5 Co 1a 14 Co 1a 4.77 .
5 Co 1a 15 Co 1a 5.08 .
5 Co 1a 16 Co 1a 2.47 .
5 Co 1a 17 Co 1a 3.60 .
5 Co 1a 18 Zr 1a 2.97 .
5 Co 1a 19 Zr 1a 2.75 .
6 Co 1a 7 Co 1a 4.01 .
6 Co 1a 8 Co 1a 4.14 .
6 Co 1a 9 Co 1a 2.64 .
6 Co 1a 10 Co 1a 5.51 .
6 Co 1a 11 Co 1a 2.51 .
6 Co 1a 12 Co 1a 5.28 .
6 Co 1a 13 Co 1a 2.75 .
6 Co 1a 14 Co 1a 2.64 .
6 Co 1a 15 Co 1a 2.75 .
6 Co 1a 16 Co 1a 4.75 .
6 Co 1a 17 Co 1a 2.39 .
6 Co 1a 18 Zr 1a 4.59 .
6 Co 1a 19 Zr 1a 2.78 .
7 Co 1a 8 Co 1a 2.41 .
7 Co 1a 9 Co 1a 4.08 .
7 Co 1a 10 Co 1a 3.07 .
7 Co 1a 11 Co 1a 2.35 .
7 Co 1a 12 Co 1a 2.89 .
7 Co 1a 13 Co 1a 2.65 .
7 Co 1a 14 Co 1a 4.72 .
7 Co 1a 15 Co 1a 2.74 .
7 Co 1a 16 Co 1a 2.27 .
7 Co 1a 17 Co 1a 2.50 .
7 Co 1a 18 Zr 1a 4.34 .
7 Co 1a 19 Zr 1a 5.03 .
8 Co 1a 9 Co 1a 4.98 .
8 Co 1a 10 Co 1a 2.44 .
8 Co 1a 11 Co 1a 3.91 .
8 Co 1a 12 Co 1a 2.43 .
8 Co 1a 13 Co 1a 2.64 .
8 Co 1a 14 Co 1a 5.03 .
8 Co 1a 15 Co 1a 2.63 .
8 Co 1a 16 Co 1a 2.55 .
8 Co 1a 17 Co 1a 2.52 .
8 Co 1a 18 Zr 1a 4.41 .
8 Co 1a 19 Zr 1a 4.60 .
9 Co 1a 10 Co 1a 4.39 .
9 Co 1a 11 Co 1a 2.33 .
9 Co 1a 12 Co 1a 5.22 .
9 Co 1a 13 Co 1a 2.50 .
9 Co 1a 14 Co 1a 2.27 .
9 Co 1a 15 Co 1a 2.49 .
9 Co 1a 16 Co 1a 5.21 .
9 Co 1a 17 Co 1a 4.08 .
9 Co 1a 18 Zr 1a 2.72 .
9 Co 1a 19 Zr 1a 3.15 .
10 Co 1a 11 Co 1a 5.01 .
10 Co 1a 12 Co 1a 2.47 .
10 Co 1a 13 Co 1a 5.07 .
10 Co 1a 14 Co 1a 4.24 .
10 Co 1a 15 Co 1a 4.57 .
10 Co 1a 16 Co 1a 2.41 .
10 Co 1a 17 Co 1a 3.95 .
10 Co 1a 18 Zr 1a 2.76 .
10 Co 1a 19 Zr 1a 3.16 .
11 Co 1a 12 Co 1a 4.11 .
11 Co 1a 13 Co 1a 2.54 .
11 Co 1a 14 Co 1a 2.36 .
11 Co 1a 15 Co 1a 2.53 .
11 Co 1a 16 Co 1a 3.75 .
11 Co 1a 17 Co 1a 2.51 .
11 Co 1a 18 Zr 1a 5.03 .
11 Co 1a 19 Zr 1a 4.53 .
12 Co 1a 13 Co 1a 4.23 .
12 Co 1a 14 Co 1a 5.55 .
12 Co 1a 15 Co 1a 4.75 .
12 Co 1a 16 Co 1a 2.42 .
12 Co 1a 17 Co 1a 3.06 .
12 Co 1a 18 Zr 1a 3.39 .
12 Co 1a 19 Zr 1a 2.97 .
13 Co 1a 14 Co 1a 2.54 .
13 Co 1a 15 Co 1a 2.20 .
13 Co 1a 16 Co 1a 4.60 .
13 Co 1a 17 Co 1a 2.85 .
13 Co 1a 18 Zr 1a 4.56 .
13 Co 1a 19 Zr 1a 4.59 .
14 Co 1a 15 Co 1a 2.56 .
14 Co 1a 16 Co 1a 5.29 .
14 Co 1a 17 Co 1a 4.13 .
14 Co 1a 18 Zr 1a 2.75 .
14 Co 1a 19 Zr 1a 3.10 .
15 Co 1a 16 Co 1a 4.16 .
15 Co 1a 17 Co 1a 2.87 .
15 Co 1a 18 Zr 1a 4.56 .
15 Co 1a 19 Zr 1a 4.59 .
16 Co 1a 17 Co 1a 2.46 .
16 Co 1a 18 Zr 1a 2.65 .
16 Co 1a 19 Zr 1a 4.32 .
17 Co 1a 18 Zr 1a 5.05 .
17 Co 1a 19 Zr 1a 5.17 .
18 Zr 1a 19 Zr 1a 3.19 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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

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