Material:

Zr2Co14N

ID:

MMD-658

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)

7.0750

b (Å)

6.5030

c (Å)

4.6220

α (deg.)

99.622

β (deg.)

92.465

γ (deg.)

78.352

Volume (Å3)

205.334

Density (g/cm3)

8.261

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-70.4 meV/atom

Formation energy above hull

206.0 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

20.75 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 0.141340 0.689140 0.947930 0.03 . .
2 Co 1a 0.287890 0.253840 0.124590 1.52 . .
3 Co 1a 0.739070 0.718440 0.163490 1.58 . .
4 Co 1a 0.738630 0.733300 0.675490 1.64 . .
5 Co 1a 0.410740 0.909920 0.804870 1.62 . .
6 Co 1a 0.443320 0.244360 0.623310 1.58 . .
7 Co 1a 0.723060 0.379530 0.852770 1.46 . .
8 Co 1a 0.406510 0.582140 0.945080 1.31 . .
9 Co 1a 0.541910 0.501990 0.395730 1.64 . .
10 Co 1a 0.782390 0.045650 0.520500 1.49 . .
11 Co 1a 0.623600 0.118850 0.075190 1.60 . .
12 Co 1a 0.138890 0.137510 0.561300 1.30 . .
13 Co 1a 0.881440 0.388610 0.371070 1.47 . .
14 Co 1a 0.429960 0.910640 0.314140 1.58 . .
15 Co 1a 0.025960 0.457730 0.886190 1.22 . .
16 Zr 1a 0.008660 0.011300 0.017390 -0.12 . .
17 Zr 1a 0.143880 0.660610 0.445990 -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 3.04 .
1 N 1a 3 Co 1a 3.02 .
1 N 1a 4 Co 1a 3.04 .
1 N 1a 5 Co 1a 2.77 .
1 N 1a 6 Co 1a 3.39 .
1 N 1a 7 Co 1a 3.87 .
1 N 1a 8 Co 1a 1.86 .
1 N 1a 9 Co 1a 3.57 .
1 N 1a 10 Co 1a 3.80 .
1 N 1a 11 Co 1a 4.13 .
1 N 1a 12 Co 1a 3.66 .
1 N 1a 13 Co 1a 3.69 .
1 N 1a 14 Co 1a 3.03 .
1 N 1a 15 Co 1a 1.83 .
1 N 1a 16 Zr 1a 2.09 .
1 N 1a 17 Zr 1a 2.30 .
2 Co 1a 3 Co 1a 4.24 .
2 Co 1a 4 Co 1a 4.45 .
2 Co 1a 5 Co 1a 2.48 .
2 Co 1a 6 Co 1a 2.52 .
2 Co 1a 7 Co 1a 3.66 .
2 Co 1a 8 Co 1a 2.71 .
2 Co 1a 9 Co 1a 2.78 .
2 Co 1a 10 Co 1a 3.97 .
2 Co 1a 11 Co 1a 2.37 .
2 Co 1a 12 Co 1a 2.60 .
2 Co 1a 13 Co 1a 3.04 .
2 Co 1a 14 Co 1a 2.54 .
2 Co 1a 15 Co 1a 2.39 .
2 Co 1a 16 Zr 1a 2.75 .
2 Co 1a 17 Zr 1a 2.82 .
3 Co 1a 4 Co 1a 2.27 .
3 Co 1a 5 Co 1a 2.98 .
3 Co 1a 6 Co 1a 3.96 .
3 Co 1a 7 Co 1a 2.44 .
3 Co 1a 8 Co 1a 2.77 .
3 Co 1a 9 Co 1a 2.55 .
3 Co 1a 10 Co 1a 2.53 .
3 Co 1a 11 Co 1a 2.66 .
3 Co 1a 12 Co 1a 4.45 .
3 Co 1a 13 Co 1a 2.50 .
3 Co 1a 14 Co 1a 2.36 .
3 Co 1a 15 Co 1a 2.60 .
3 Co 1a 16 Zr 1a 3.12 .
3 Co 1a 17 Zr 1a 3.08 .
4 Co 1a 5 Co 1a 2.42 .
4 Co 1a 6 Co 1a 3.59 .
4 Co 1a 7 Co 1a 2.59 .
4 Co 1a 8 Co 1a 3.10 .
4 Co 1a 9 Co 1a 2.43 .
4 Co 1a 10 Co 1a 2.34 .
4 Co 1a 11 Co 1a 2.85 .
4 Co 1a 12 Co 1a 4.28 .
4 Co 1a 13 Co 1a 2.49 .
4 Co 1a 14 Co 1a 2.86 .
4 Co 1a 15 Co 1a 2.69 .
4 Co 1a 16 Zr 1a 3.10 .
4 Co 1a 17 Zr 1a 3.02 .
5 Co 1a 6 Co 1a 2.51 .
5 Co 1a 7 Co 1a 3.74 .
5 Co 1a 8 Co 1a 2.34 .
5 Co 1a 9 Co 1a 2.99 .
5 Co 1a 10 Co 1a 3.32 .
5 Co 1a 11 Co 1a 2.40 .
5 Co 1a 12 Co 1a 2.53 .
5 Co 1a 13 Co 1a 4.51 .
5 Co 1a 14 Co 1a 2.28 .
5 Co 1a 15 Co 1a 4.00 .
5 Co 1a 16 Zr 1a 2.96 .
5 Co 1a 17 Zr 1a 3.00 .
6 Co 1a 7 Co 1a 2.45 .
6 Co 1a 8 Co 1a 2.41 .
6 Co 1a 9 Co 1a 2.35 .
6 Co 1a 10 Co 1a 2.51 .
6 Co 1a 11 Co 1a 2.56 .
6 Co 1a 12 Co 1a 2.39 .
6 Co 1a 13 Co 1a 3.70 .
6 Co 1a 14 Co 1a 2.41 .
6 Co 1a 15 Co 1a 3.20 .
6 Co 1a 16 Zr 1a 4.28 .
6 Co 1a 17 Zr 1a 3.28 .
7 Co 1a 8 Co 1a 2.37 .
7 Co 1a 9 Co 1a 2.58 .
7 Co 1a 10 Co 1a 2.41 .
7 Co 1a 11 Co 1a 2.36 .
7 Co 1a 12 Co 1a 3.27 .
7 Co 1a 13 Co 1a 2.55 .
7 Co 1a 14 Co 1a 3.98 .
7 Co 1a 15 Co 1a 2.29 .
7 Co 1a 16 Zr 1a 2.99 .
7 Co 1a 17 Zr 1a 4.42 .
8 Co 1a 9 Co 1a 2.35 .
8 Co 1a 10 Co 1a 4.18 .
8 Co 1a 11 Co 1a 3.23 .
8 Co 1a 12 Co 1a 3.91 .
8 Co 1a 13 Co 1a 3.91 .
8 Co 1a 14 Co 1a 2.53 .
8 Co 1a 15 Co 1a 2.95 .
8 Co 1a 16 Zr 1a 3.52 .
8 Co 1a 17 Zr 1a 2.94 .
9 Co 1a 10 Co 1a 3.24 .
9 Co 1a 11 Co 1a 2.64 .
9 Co 1a 12 Co 1a 4.23 .
9 Co 1a 13 Co 1a 2.37 .
9 Co 1a 14 Co 1a 2.70 .
9 Co 1a 15 Co 1a 4.01 .
9 Co 1a 16 Zr 1a 4.30 .
9 Co 1a 17 Zr 1a 2.80 .
10 Co 1a 11 Co 1a 2.37 .
10 Co 1a 12 Co 1a 2.70 .
10 Co 1a 13 Co 1a 2.67 .
10 Co 1a 14 Co 1a 2.88 .
10 Co 1a 15 Co 1a 3.62 .
10 Co 1a 16 Zr 1a 2.76 .
10 Co 1a 17 Zr 1a 3.18 .
11 Co 1a 12 Co 1a 4.08 .
11 Co 1a 13 Co 1a 2.92 .
11 Co 1a 14 Co 1a 2.51 .
11 Co 1a 15 Co 1a 4.14 .
11 Co 1a 16 Zr 1a 2.69 .
11 Co 1a 17 Zr 1a 4.53 .
12 Co 1a 13 Co 1a 2.43 .
12 Co 1a 14 Co 1a 2.48 .
12 Co 1a 15 Co 1a 2.37 .
12 Co 1a 16 Zr 1a 2.65 .
12 Co 1a 17 Zr 1a 3.05 .
13 Co 1a 14 Co 1a 4.20 .
13 Co 1a 15 Co 1a 2.56 .
13 Co 1a 16 Zr 1a 2.72 .
13 Co 1a 17 Zr 1a 2.79 .
14 Co 1a 15 Co 1a 4.61 .
14 Co 1a 16 Zr 1a 3.22 .
14 Co 1a 17 Zr 1a 2.98 .
15 Co 1a 16 Zr 1a 3.09 .
15 Co 1a 17 Zr 1a 2.84 .
16 Zr 1a 17 Zr 1a 3.23 .
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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