Material:

Zr2Co14N

ID:

MMD-659

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)

7.2010

b (Å)

6.9380

c (Å)

4.2410

α (deg.)

79.988

β (deg.)

89.573

γ (deg.)

100.533

Volume (Å3)

204.972

Density (g/cm3)

8.276

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-82.5 meV/atom

Formation energy above hull

237.7 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

20.76 μB/cell

Averaged magnetic moment

1.22 μB/atom

Magnetic polarization, Js = μ0Ms

1.18 T (= 939.0 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 0.325360 0.443170 0.927220 0.06 . .
2 Co 1a 0.518290 0.167330 0.478940 1.53 . .
3 Co 1a 0.779820 0.431610 0.446780 1.62 . .
4 Co 1a 0.605210 0.452080 0.944690 1.54 . .
5 Co 1a 0.570040 0.831400 0.765600 1.65 . .
6 Co 1a 0.716580 0.766960 0.275800 1.50 . .
7 Co 1a 0.057250 0.699480 0.328840 1.35 . .
8 Co 1a 0.230840 0.786160 0.811350 1.60 . .
9 Co 1a 0.838830 0.077590 0.495560 1.61 . .
10 Co 1a 0.993520 0.996110 0.002130 1.49 . .
11 Co 1a 0.327470 0.166700 0.942860 1.39 . .
12 Co 1a 0.399780 0.882280 0.266170 1.39 . .
13 Co 1a 0.161760 0.059240 0.478100 1.63 . .
14 Co 1a 0.677770 0.117880 0.990180 1.59 . .
15 Co 1a 0.871810 0.712300 0.787040 1.50 . .
16 Zr 1a 0.372080 0.508600 0.408600 -0.12 . .
17 Zr 1a 0.019260 0.382220 0.955440 -0.14 . .
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 3.25 .
1 N 1a 3 Co 1a 3.86 .
1 N 1a 4 Co 1a 2.01 .
1 N 1a 5 Co 1a 2.90 .
1 N 1a 6 Co 1a 3.75 .
1 N 1a 7 Co 1a 3.47 .
1 N 1a 8 Co 1a 2.56 .
1 N 1a 9 Co 1a 4.36 .
1 N 1a 10 Co 1a 3.52 .
1 N 1a 11 Co 1a 1.91 .
1 N 1a 12 Co 1a 3.55 .
1 N 1a 13 Co 1a 3.25 .
1 N 1a 14 Co 1a 3.67 .
1 N 1a 15 Co 1a 4.03 .
1 N 1a 16 Zr 1a 2.18 .
1 N 1a 17 Zr 1a 2.17 .
2 Co 1a 3 Co 1a 2.36 .
2 Co 1a 4 Co 1a 2.72 .
2 Co 1a 5 Co 1a 2.53 .
2 Co 1a 6 Co 1a 3.57 .
2 Co 1a 7 Co 1a 4.33 .
2 Co 1a 8 Co 1a 3.15 .
2 Co 1a 9 Co 1a 2.50 .
2 Co 1a 10 Co 1a 4.23 .
2 Co 1a 11 Co 1a 2.39 .
2 Co 1a 12 Co 1a 2.34 .
2 Co 1a 13 Co 1a 2.54 .
2 Co 1a 14 Co 1a 2.46 .
2 Co 1a 15 Co 1a 4.44 .
2 Co 1a 16 Zr 1a 2.73 .
2 Co 1a 17 Zr 1a 4.11 .
3 Co 1a 4 Co 1a 2.48 .
3 Co 1a 5 Co 1a 3.82 .
3 Co 1a 6 Co 1a 2.44 .
3 Co 1a 7 Co 1a 2.45 .
3 Co 1a 8 Co 1a 4.18 .
3 Co 1a 9 Co 1a 2.54 .
3 Co 1a 10 Co 1a 4.04 .
3 Co 1a 11 Co 1a 3.84 .
3 Co 1a 12 Co 1a 4.45 .
3 Co 1a 13 Co 1a 4.09 .
3 Co 1a 14 Co 1a 2.87 .
3 Co 1a 15 Co 1a 2.61 .
3 Co 1a 16 Zr 1a 3.08 .
3 Co 1a 17 Zr 1a 2.79 .
4 Co 1a 5 Co 1a 2.67 .
4 Co 1a 6 Co 1a 2.80 .
4 Co 1a 7 Co 1a 3.90 .
4 Co 1a 8 Co 1a 3.85 .
4 Co 1a 9 Co 1a 3.82 .
4 Co 1a 10 Co 1a 4.31 .
4 Co 1a 11 Co 1a 2.55 .
4 Co 1a 12 Co 1a 3.95 .
4 Co 1a 13 Co 1a 4.16 .
4 Co 1a 14 Co 1a 2.44 .
4 Co 1a 15 Co 1a 2.38 .
4 Co 1a 16 Zr 1a 2.70 .
4 Co 1a 17 Zr 1a 3.11 .
5 Co 1a 6 Co 1a 2.42 .
5 Co 1a 7 Co 1a 4.17 .
5 Co 1a 8 Co 1a 2.41 .
5 Co 1a 9 Co 1a 2.46 .
5 Co 1a 10 Co 1a 3.28 .
5 Co 1a 11 Co 1a 3.33 .
5 Co 1a 12 Co 1a 2.46 .
5 Co 1a 13 Co 1a 3.70 .
5 Co 1a 14 Co 1a 2.36 .
5 Co 1a 15 Co 1a 2.46 .
5 Co 1a 16 Zr 1a 3.06 .
5 Co 1a 17 Zr 1a 4.54 .
6 Co 1a 7 Co 1a 2.58 .
6 Co 1a 8 Co 1a 4.04 .
6 Co 1a 9 Co 1a 2.51 .
6 Co 1a 10 Co 1a 2.45 .
6 Co 1a 11 Co 1a 4.37 .
6 Co 1a 12 Co 1a 2.55 .
6 Co 1a 13 Co 1a 3.66 .
6 Co 1a 14 Co 1a 2.59 .
6 Co 1a 15 Co 1a 2.45 .
6 Co 1a 16 Zr 1a 2.77 .
6 Co 1a 17 Zr 1a 4.13 .
7 Co 1a 8 Co 1a 2.44 .
7 Co 1a 9 Co 1a 3.46 .
7 Co 1a 10 Co 1a 2.39 .
7 Co 1a 11 Co 1a 3.57 .
7 Co 1a 12 Co 1a 2.55 .
7 Co 1a 13 Co 1a 2.66 .
7 Co 1a 14 Co 1a 4.41 .
7 Co 1a 15 Co 1a 2.37 .
7 Co 1a 16 Zr 1a 2.82 .
7 Co 1a 17 Zr 1a 2.90 .
8 Co 1a 9 Co 1a 3.88 .
8 Co 1a 10 Co 1a 2.65 .
8 Co 1a 11 Co 1a 2.76 .
8 Co 1a 12 Co 1a 2.41 .
8 Co 1a 13 Co 1a 2.29 .
8 Co 1a 14 Co 1a 3.76 .
8 Co 1a 15 Co 1a 2.55 .
8 Co 1a 16 Zr 1a 3.08 .
8 Co 1a 17 Zr 1a 2.89 .
9 Co 1a 10 Co 1a 2.45 .
9 Co 1a 11 Co 1a 4.01 .
9 Co 1a 12 Co 1a 3.42 .
9 Co 1a 13 Co 1a 2.35 .
9 Co 1a 14 Co 1a 2.44 .
9 Co 1a 15 Co 1a 2.67 .
9 Co 1a 16 Zr 1a 4.38 .
9 Co 1a 17 Zr 1a 2.94 .
10 Co 1a 11 Co 1a 2.47 .
10 Co 1a 12 Co 1a 3.32 .
10 Co 1a 13 Co 1a 2.43 .
10 Co 1a 14 Co 1a 2.56 .
10 Co 1a 15 Co 1a 2.34 .
10 Co 1a 16 Zr 1a 4.43 .
10 Co 1a 17 Zr 1a 2.62 .
11 Co 1a 12 Co 1a 2.34 .
11 Co 1a 13 Co 1a 2.47 .
11 Co 1a 14 Co 1a 2.61 .
11 Co 1a 15 Co 1a 4.26 .
11 Co 1a 16 Zr 1a 2.95 .
11 Co 1a 17 Zr 1a 2.90 .
12 Co 1a 13 Co 1a 2.53 .
12 Co 1a 14 Co 1a 2.48 .
12 Co 1a 15 Co 1a 4.25 .
12 Co 1a 16 Zr 1a 2.53 .
12 Co 1a 17 Zr 1a 4.41 .
13 Co 1a 14 Co 1a 4.11 .
13 Co 1a 15 Co 1a 2.98 .
13 Co 1a 16 Zr 1a 3.17 .
13 Co 1a 17 Zr 1a 3.18 .
14 Co 1a 15 Co 1a 3.59 .
14 Co 1a 16 Zr 1a 4.27 .
14 Co 1a 17 Zr 1a 2.77 .
15 Co 1a 16 Zr 1a 4.07 .
15 Co 1a 17 Zr 1a 2.69 .
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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