Material:

Zr2Co14N

ID:

MMD-656

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)

7.1300

b (Å)

6.9760

c (Å)

4.2460

α (deg.)

101.121

β (deg.)

90.180

γ (deg.)

80.992

Volume (Å3)

204.590

Density (g/cm3)

8.291

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-85.0 meV/atom

Formation energy above hull

202.3 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

20.93 μB/cell

Averaged magnetic moment

1.23 μB/atom

Magnetic polarization, Js = μ0Ms

1.19 T (= 947.0 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 0.552060 0.743600 0.869340 0.08 . .
2 Co 1a 0.028710 0.346040 0.276050 1.59 . .
3 Co 1a 0.258370 0.735670 0.840210 1.58 . .
4 Co 1a 0.355110 0.435910 0.307570 1.52 . .
5 Co 1a 0.829010 0.950700 0.447390 1.40 . .
6 Co 1a 0.642780 0.012230 0.971820 1.44 . .
7 Co 1a 0.158890 0.043130 0.511730 1.52 . .
8 Co 1a 0.995200 0.997450 0.999800 1.55 . .
9 Co 1a 0.304360 0.107580 0.030020 1.66 . .
10 Co 1a 0.097980 0.696380 0.323440 1.61 . .
11 Co 1a 0.857020 0.259860 0.750500 1.52 . .
12 Co 1a 0.535350 0.465600 0.830030 1.45 . .
13 Co 1a 0.698470 0.325830 0.263660 1.64 . .
14 Co 1a 0.492880 0.157400 0.540520 1.51 . .
15 Co 1a 0.198060 0.384360 0.790930 1.59 . .
16 Zr 1a 0.861330 0.644410 0.819270 -0.14 . .
17 Zr 1a 0.496130 0.778950 0.381430 -0.12 . .
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 4.47 .
1 N 1a 3 Co 1a 2.11 .
1 N 1a 4 Co 1a 3.35 .
1 N 1a 5 Co 1a 3.33 .
1 N 1a 6 Co 1a 2.05 .
1 N 1a 7 Co 1a 3.73 .
1 N 1a 8 Co 1a 3.85 .
1 N 1a 9 Co 1a 2.82 .
1 N 1a 10 Co 1a 3.86 .
1 N 1a 11 Co 1a 3.66 .
1 N 1a 12 Co 1a 1.94 .
1 N 1a 13 Co 1a 3.52 .
1 N 1a 14 Co 1a 3.41 .
1 N 1a 15 Co 1a 3.80 .
1 N 1a 16 Zr 1a 2.20 .
1 N 1a 17 Zr 1a 2.16 .
2 Co 1a 3 Co 1a 3.83 .
2 Co 1a 4 Co 1a 2.50 .
2 Co 1a 5 Co 1a 3.49 .
2 Co 1a 6 Co 1a 3.94 .
2 Co 1a 7 Co 1a 2.55 .
2 Co 1a 8 Co 1a 2.54 .
2 Co 1a 9 Co 1a 2.46 .
2 Co 1a 10 Co 1a 2.54 .
2 Co 1a 11 Co 1a 2.56 .
2 Co 1a 12 Co 1a 4.04 .
2 Co 1a 13 Co 1a 2.38 .
2 Co 1a 14 Co 1a 3.62 .
2 Co 1a 15 Co 1a 2.47 .
2 Co 1a 16 Zr 1a 2.91 .
2 Co 1a 17 Zr 1a 4.43 .
3 Co 1a 4 Co 1a 2.77 .
3 Co 1a 5 Co 1a 3.73 .
3 Co 1a 6 Co 1a 3.57 .
3 Co 1a 7 Co 1a 2.78 .
3 Co 1a 8 Co 1a 2.40 .
3 Co 1a 9 Co 1a 2.64 .
3 Co 1a 10 Co 1a 2.43 .
3 Co 1a 11 Co 1a 4.35 .
3 Co 1a 12 Co 1a 2.50 .
3 Co 1a 13 Co 1a 4.31 .
3 Co 1a 14 Co 1a 4.01 .
3 Co 1a 15 Co 1a 2.52 .
3 Co 1a 16 Zr 1a 2.99 .
3 Co 1a 17 Zr 1a 2.68 .
4 Co 1a 5 Co 1a 4.52 .
4 Co 1a 6 Co 1a 3.39 .
4 Co 1a 7 Co 1a 3.51 .
4 Co 1a 8 Co 1a 4.31 .
4 Co 1a 9 Co 1a 2.45 .
4 Co 1a 10 Co 1a 2.36 .
4 Co 1a 11 Co 1a 4.16 .
4 Co 1a 12 Co 1a 2.46 .
4 Co 1a 13 Co 1a 2.44 .
4 Co 1a 14 Co 1a 2.42 .
4 Co 1a 15 Co 1a 2.45 .
4 Co 1a 16 Zr 1a 4.06 .
4 Co 1a 17 Zr 1a 2.70 .
5 Co 1a 6 Co 1a 2.48 .
5 Co 1a 7 Co 1a 2.53 .
5 Co 1a 8 Co 1a 2.34 .
5 Co 1a 9 Co 1a 4.21 .
5 Co 1a 10 Co 1a 2.38 .
5 Co 1a 11 Co 1a 2.33 .
5 Co 1a 12 Co 1a 3.92 .
5 Co 1a 13 Co 1a 2.89 .
5 Co 1a 14 Co 1a 2.59 .
5 Co 1a 15 Co 1a 4.36 .
5 Co 1a 16 Zr 1a 2.87 .
5 Co 1a 17 Zr 1a 2.81 .
6 Co 1a 7 Co 1a 3.96 .
6 Co 1a 8 Co 1a 2.50 .
6 Co 1a 9 Co 1a 2.40 .
6 Co 1a 10 Co 1a 4.08 .
6 Co 1a 11 Co 1a 2.77 .
6 Co 1a 12 Co 1a 3.31 .
6 Co 1a 13 Co 1a 2.39 .
6 Co 1a 14 Co 1a 2.43 .
6 Co 1a 15 Co 1a 3.94 .
6 Co 1a 16 Zr 1a 2.75 .
6 Co 1a 17 Zr 1a 2.90 .
7 Co 1a 8 Co 1a 2.45 .
7 Co 1a 9 Co 1a 2.42 .
7 Co 1a 10 Co 1a 2.50 .
7 Co 1a 11 Co 1a 2.52 .
7 Co 1a 12 Co 1a 4.32 .
7 Co 1a 13 Co 1a 3.81 .
7 Co 1a 14 Co 1a 2.62 .
7 Co 1a 15 Co 1a 2.50 .
7 Co 1a 16 Zr 1a 4.15 .
7 Co 1a 17 Zr 1a 2.78 .
8 Co 1a 9 Co 1a 2.44 .
8 Co 1a 10 Co 1a 2.73 .
8 Co 1a 11 Co 1a 2.37 .
8 Co 1a 12 Co 1a 4.41 .
8 Co 1a 13 Co 1a 2.91 .
8 Co 1a 14 Co 1a 4.14 .
8 Co 1a 15 Co 1a 3.51 .
8 Co 1a 16 Zr 1a 2.75 .
8 Co 1a 17 Zr 1a 4.11 .
9 Co 1a 10 Co 1a 3.83 .
9 Co 1a 11 Co 1a 3.48 .
9 Co 1a 12 Co 1a 3.43 .
9 Co 1a 13 Co 1a 3.46 .
9 Co 1a 14 Co 1a 2.54 .
9 Co 1a 15 Co 1a 2.37 .
9 Co 1a 16 Zr 1a 4.68 .
9 Co 1a 17 Zr 1a 3.11 .
10 Co 1a 11 Co 1a 4.10 .
10 Co 1a 12 Co 1a 3.72 .
10 Co 1a 13 Co 1a 4.11 .
10 Co 1a 14 Co 1a 4.56 .
10 Co 1a 15 Co 1a 2.83 .
10 Co 1a 16 Zr 1a 2.73 .
10 Co 1a 17 Zr 1a 2.98 .
11 Co 1a 12 Co 1a 2.49 .
11 Co 1a 13 Co 1a 2.39 .
11 Co 1a 14 Co 1a 2.89 .
11 Co 1a 15 Co 1a 2.70 .
11 Co 1a 16 Zr 1a 2.65 .
11 Co 1a 17 Zr 1a 4.50 .
12 Co 1a 13 Co 1a 2.45 .
12 Co 1a 14 Co 1a 2.33 .
12 Co 1a 15 Co 1a 2.55 .
12 Co 1a 16 Zr 1a 2.81 .
12 Co 1a 17 Zr 1a 2.86 .
13 Co 1a 14 Co 1a 2.45 .
13 Co 1a 15 Co 1a 4.09 .
13 Co 1a 16 Zr 1a 3.26 .
13 Co 1a 17 Zr 1a 3.21 .
14 Co 1a 15 Co 1a 2.53 .
14 Co 1a 16 Zr 1a 4.45 .
14 Co 1a 17 Zr 1a 2.59 .
15 Co 1a 16 Zr 1a 2.76 .
15 Co 1a 17 Zr 1a 4.19 .
16 Zr 1a 17 Zr 1a 3.32 .
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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