Material:

Zr2Co14N

ID:

MMD-654

Explore database:

Compounds with the same formula: Zr2Co14N (8 entries 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

Zr2Co14N

The number of formula units per unit cell

1

The total number of atoms per unit cell

17

The number of inequivalent sites per unit cell

17

Structure search

AGA search

Lattice parameters:

a (Å)

6.5680

b (Å)

6.4410

c (Å)

4.9370

α (deg.)

94.003

β (deg.)

100.883

γ (deg.)

84.000

Volume (Å3)

203.709

Density (g/cm3)

8.327

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-90.3 meV/atom

Formation energy above hull

187.8 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2Co14N

8 entries 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

19.48 μB/cell

Averaged magnetic moment

1.15 μB/atom

Magnetic polarization, Js = μ0Ms

1.11 T (= 883.3 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 0.740010 0.187270 0.771780 0.03 . .
2 Co 1a 0.011880 0.596580 0.975530 1.30 . .
3 Co 1a 0.515170 0.360400 0.563730 1.21 . .
4 Co 1a 0.414160 0.051450 0.213340 1.56 . .
5 Co 1a 0.169370 0.017190 0.528140 1.40 . .
6 Co 1a 0.916870 0.346730 0.616530 1.21 . .
7 Co 1a 0.263970 0.319730 0.878660 1.54 . .
8 Co 1a 0.670760 0.774850 0.107200 1.22 . .
9 Co 1a 0.999600 0.692480 0.456380 1.61 . .
10 Co 1a 0.511780 0.012750 0.754480 1.45 . .
11 Co 1a 0.336930 0.684130 0.796150 1.64 . .
12 Co 1a 0.171680 0.354310 0.333720 1.50 . .
13 Co 1a 0.346880 0.686400 0.294040 1.65 . .
14 Co 1a 0.776650 0.019750 0.450680 1.18 . .
15 Co 1a 0.686990 0.682920 0.626630 1.66 . .
16 Zr 1a 0.003670 0.988650 0.988620 -0.14 . .
17 Zr 1a 0.679990 0.391010 0.117330 -0.13 . .
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 Co 1a 3.33 .
1 N 1a 3 Co 1a 1.93 .
1 N 1a 4 Co 1a 3.28 .
1 N 1a 5 Co 1a 3.32 .
1 N 1a 6 Co 1a 1.92 .
1 N 1a 7 Co 1a 3.28 .
1 N 1a 8 Co 1a 3.34 .
1 N 1a 9 Co 1a 3.83 .
1 N 1a 10 Co 1a 1.95 .
1 N 1a 11 Co 1a 3.94 .
1 N 1a 12 Co 1a 3.76 .
1 N 1a 13 Co 1a 4.43 .
1 N 1a 14 Co 1a 1.89 .
1 N 1a 15 Co 1a 3.29 .
1 N 1a 16 Zr 1a 2.19 .
1 N 1a 17 Zr 1a 2.15 .
2 Co 1a 3 Co 1a 3.90 .
2 Co 1a 4 Co 1a 4.11 .
2 Co 1a 5 Co 1a 3.79 .
2 Co 1a 6 Co 1a 2.35 .
2 Co 1a 7 Co 1a 2.39 .
2 Co 1a 8 Co 1a 2.58 .
2 Co 1a 9 Co 1a 2.43 .
2 Co 1a 10 Co 1a 4.05 .
2 Co 1a 11 Co 1a 2.59 .
2 Co 1a 12 Co 1a 2.45 .
2 Co 1a 13 Co 1a 2.55 .
2 Co 1a 14 Co 1a 3.86 .
2 Co 1a 15 Co 1a 2.52 .
2 Co 1a 16 Zr 1a 2.52 .
2 Co 1a 17 Zr 1a 2.88 .
3 Co 1a 4 Co 1a 2.60 .
3 Co 1a 5 Co 1a 3.30 .
3 Co 1a 6 Co 1a 2.59 .
3 Co 1a 7 Co 1a 2.51 .
3 Co 1a 8 Co 1a 3.73 .
3 Co 1a 9 Co 1a 3.78 .
3 Co 1a 10 Co 1a 2.49 .
3 Co 1a 11 Co 1a 2.59 .
3 Co 1a 12 Co 1a 2.33 .
3 Co 1a 13 Co 1a 2.60 .
3 Co 1a 14 Co 1a 2.73 .
3 Co 1a 15 Co 1a 2.44 .
3 Co 1a 16 Zr 1a 4.12 .
3 Co 1a 17 Zr 1a 2.66 .
4 Co 1a 5 Co 1a 2.47 .
4 Co 1a 6 Co 1a 4.10 .
4 Co 1a 7 Co 1a 2.47 .
4 Co 1a 8 Co 1a 2.42 .
4 Co 1a 9 Co 1a 4.14 .
4 Co 1a 10 Co 1a 2.46 .
4 Co 1a 11 Co 1a 3.05 .
4 Co 1a 12 Co 1a 2.50 .
4 Co 1a 13 Co 1a 2.51 .
4 Co 1a 14 Co 1a 2.44 .
4 Co 1a 15 Co 1a 3.38 .
4 Co 1a 16 Zr 1a 2.77 .
4 Co 1a 17 Zr 1a 3.05 .
5 Co 1a 6 Co 1a 2.62 .
5 Co 1a 7 Co 1a 2.56 .
5 Co 1a 8 Co 1a 3.94 .
5 Co 1a 9 Co 1a 2.44 .
5 Co 1a 10 Co 1a 2.31 .
5 Co 1a 11 Co 1a 2.63 .
5 Co 1a 12 Co 1a 2.44 .
5 Co 1a 13 Co 1a 2.62 .
5 Co 1a 14 Co 1a 2.53 .
5 Co 1a 15 Co 1a 3.80 .
5 Co 1a 16 Zr 1a 2.68 .
5 Co 1a 17 Zr 1a 4.10 .
6 Co 1a 7 Co 1a 2.40 .
6 Co 1a 8 Co 1a 3.88 .
6 Co 1a 9 Co 1a 2.56 .
6 Co 1a 10 Co 1a 3.78 .
6 Co 1a 11 Co 1a 3.63 .
6 Co 1a 12 Co 1a 2.38 .
6 Co 1a 13 Co 1a 4.23 .
6 Co 1a 14 Co 1a 2.42 .
6 Co 1a 15 Co 1a 2.51 .
6 Co 1a 16 Zr 1a 2.99 .
6 Co 1a 17 Zr 1a 2.67 .
7 Co 1a 8 Co 1a 4.13 .
7 Co 1a 9 Co 1a 3.40 .
7 Co 1a 10 Co 1a 2.54 .
7 Co 1a 11 Co 1a 2.52 .
7 Co 1a 12 Co 1a 2.42 .
7 Co 1a 13 Co 1a 3.04 .
7 Co 1a 14 Co 1a 4.08 .
7 Co 1a 15 Co 1a 4.22 .
7 Co 1a 16 Zr 1a 3.01 .
7 Co 1a 17 Zr 1a 2.83 .
8 Co 1a 9 Co 1a 2.53 .
8 Co 1a 10 Co 1a 2.41 .
8 Co 1a 11 Co 1a 2.53 .
8 Co 1a 12 Co 1a 4.07 .
8 Co 1a 13 Co 1a 2.60 .
8 Co 1a 14 Co 1a 2.29 .
8 Co 1a 15 Co 1a 2.42 .
8 Co 1a 16 Zr 1a 2.87 .
8 Co 1a 17 Zr 1a 2.47 .
9 Co 1a 10 Co 1a 4.08 .
9 Co 1a 11 Co 1a 2.51 .
9 Co 1a 12 Co 1a 2.44 .
9 Co 1a 13 Co 1a 2.55 .
9 Co 1a 14 Co 1a 2.44 .
9 Co 1a 15 Co 1a 2.37 .
9 Co 1a 16 Zr 1a 3.10 .
9 Co 1a 17 Zr 1a 3.17 .
10 Co 1a 11 Co 1a 2.55 .
10 Co 1a 12 Co 1a 3.46 .
10 Co 1a 13 Co 1a 3.10 .
10 Co 1a 14 Co 1a 2.51 .
10 Co 1a 15 Co 1a 2.41 .
10 Co 1a 16 Zr 1a 3.21 .
10 Co 1a 17 Zr 1a 3.09 .
11 Co 1a 12 Co 1a 3.13 .
11 Co 1a 13 Co 1a 2.45 .
11 Co 1a 14 Co 1a 4.20 .
11 Co 1a 15 Co 1a 2.59 .
11 Co 1a 16 Zr 1a 3.03 .
11 Co 1a 17 Zr 1a 3.06 .
12 Co 1a 13 Co 1a 2.57 .
12 Co 1a 14 Co 1a 3.69 .
12 Co 1a 15 Co 1a 4.08 .
12 Co 1a 16 Zr 1a 2.99 .
12 Co 1a 17 Zr 1a 3.19 .
13 Co 1a 14 Co 1a 3.66 .
13 Co 1a 15 Co 1a 2.51 .
13 Co 1a 16 Zr 1a 3.06 .
13 Co 1a 17 Zr 1a 2.96 .
14 Co 1a 15 Co 1a 2.56 .
14 Co 1a 16 Zr 1a 2.80 .
14 Co 1a 17 Zr 1a 2.94 .
15 Co 1a 16 Zr 1a 3.22 .
15 Co 1a 17 Zr 1a 3.03 .
16 Zr 1a 17 Zr 1a 3.28 .
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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