Material:

Zr2Co14N

ID:

MMD-657

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)

7.0550

b (Å)

6.3770

c (Å)

4.6720

α (deg.)

98.453

β (deg.)

90.419

γ (deg.)

78.345

Volume (Å3)

203.568

Density (g/cm3)

8.333

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-78.3 meV/atom

Formation energy above hull

190.2 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

20.51 μB/cell

Averaged magnetic moment

1.21 μB/atom

Magnetic polarization, Js = μ0Ms

1.17 T (= 931.1 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 0.205850 0.723570 0.935540 0.05 . .
2 Co 1a 0.446130 0.544580 0.961320 1.33 . .
3 Co 1a 0.755770 0.720090 0.149020 1.53 . .
4 Co 1a 0.386360 0.903830 0.826090 1.45 . .
5 Co 1a 0.608640 0.124520 0.037000 1.56 . .
6 Co 1a 0.575220 0.477460 0.402340 1.67 . .
7 Co 1a 0.777490 0.375420 0.831240 1.44 . .
8 Co 1a 0.763170 0.066640 0.494480 1.49 . .
9 Co 1a 0.125500 0.144420 0.565290 1.34 . .
10 Co 1a 0.733890 0.745680 0.667660 1.66 . .
11 Co 1a 0.459980 0.906220 0.338650 1.50 . .
12 Co 1a 0.062500 0.496770 0.881910 1.34 . .
13 Co 1a 0.915820 0.410940 0.356580 1.46 . .
14 Co 1a 0.272140 0.247270 0.134890 1.56 . .
15 Co 1a 0.421640 0.245370 0.627310 1.62 . .
16 Zr 1a 0.989040 0.011490 0.010900 -0.13 . .
17 Zr 1a 0.173940 0.676400 0.431710 -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 1.86 .
1 N 1a 3 Co 1a 3.34 .
1 N 1a 4 Co 1a 1.99 .
1 N 1a 5 Co 1a 4.17 .
1 N 1a 6 Co 1a 3.57 .
1 N 1a 7 Co 1a 4.08 .
1 N 1a 8 Co 1a 4.13 .
1 N 1a 9 Co 1a 3.35 .
1 N 1a 10 Co 1a 3.53 .
1 N 1a 11 Co 1a 2.88 .
1 N 1a 12 Co 1a 1.91 .
1 N 1a 13 Co 1a 3.86 .
1 N 1a 14 Co 1a 3.25 .
1 N 1a 15 Co 1a 3.25 .
1 N 1a 16 Zr 1a 2.13 .
1 N 1a 17 Zr 1a 2.34 .
2 Co 1a 3 Co 1a 2.73 .
2 Co 1a 4 Co 1a 2.42 .
2 Co 1a 5 Co 1a 2.77 .
2 Co 1a 6 Co 1a 2.31 .
2 Co 1a 7 Co 1a 2.41 .
2 Co 1a 8 Co 1a 3.80 .
2 Co 1a 9 Co 1a 3.99 .
2 Co 1a 10 Co 1a 3.04 .
2 Co 1a 11 Co 1a 2.71 .
2 Co 1a 12 Co 1a 2.80 .
2 Co 1a 13 Co 1a 3.79 .
2 Co 1a 14 Co 1a 2.68 .
2 Co 1a 15 Co 1a 2.32 .
2 Co 1a 16 Zr 1a 3.90 .
2 Co 1a 17 Zr 1a 2.84 .
3 Co 1a 4 Co 1a 3.11 .
3 Co 1a 5 Co 1a 2.70 .
3 Co 1a 6 Co 1a 2.60 .
3 Co 1a 7 Co 1a 2.44 .
3 Co 1a 8 Co 1a 2.55 .
3 Co 1a 9 Co 1a 4.37 .
3 Co 1a 10 Co 1a 2.28 .
3 Co 1a 11 Co 1a 2.29 .
3 Co 1a 12 Co 1a 2.56 .
3 Co 1a 13 Co 1a 2.40 .
3 Co 1a 14 Co 1a 4.23 .
3 Co 1a 15 Co 1a 4.06 .
3 Co 1a 16 Zr 1a 2.86 .
3 Co 1a 17 Zr 1a 3.20 .
4 Co 1a 5 Co 1a 2.42 .
4 Co 1a 6 Co 1a 3.17 .
4 Co 1a 7 Co 1a 3.90 .
4 Co 1a 8 Co 1a 3.49 .
4 Co 1a 9 Co 1a 2.57 .
4 Co 1a 10 Co 1a 2.53 .
4 Co 1a 11 Co 1a 2.34 .
4 Co 1a 12 Co 1a 3.83 .
4 Co 1a 13 Co 1a 4.59 .
4 Co 1a 14 Co 1a 2.43 .
4 Co 1a 15 Co 1a 2.55 .
4 Co 1a 16 Zr 1a 2.86 .
4 Co 1a 17 Zr 1a 2.79 .
5 Co 1a 6 Co 1a 2.59 .
5 Co 1a 7 Co 1a 2.48 .
5 Co 1a 8 Co 1a 2.43 .
5 Co 1a 9 Co 1a 4.04 .
5 Co 1a 10 Co 1a 2.74 .
5 Co 1a 11 Co 1a 2.49 .
5 Co 1a 12 Co 1a 4.22 .
5 Co 1a 13 Co 1a 3.32 .
5 Co 1a 14 Co 1a 2.37 .
5 Co 1a 15 Co 1a 2.45 .
5 Co 1a 16 Zr 1a 2.63 .
5 Co 1a 17 Zr 1a 4.36 .
6 Co 1a 7 Co 1a 2.54 .
6 Co 1a 8 Co 1a 2.78 .
6 Co 1a 9 Co 1a 4.15 .
6 Co 1a 10 Co 1a 2.42 .
6 Co 1a 11 Co 1a 2.75 .
6 Co 1a 12 Co 1a 4.10 .
6 Co 1a 13 Co 1a 2.36 .
6 Co 1a 14 Co 1a 3.00 .
6 Co 1a 15 Co 1a 2.36 .
6 Co 1a 16 Zr 1a 3.96 .
6 Co 1a 17 Zr 1a 2.85 .
7 Co 1a 8 Co 1a 2.35 .
7 Co 1a 9 Co 1a 2.79 .
7 Co 1a 10 Co 1a 2.55 .
7 Co 1a 11 Co 1a 4.09 .
7 Co 1a 12 Co 1a 2.29 .
7 Co 1a 13 Co 1a 2.49 .
7 Co 1a 14 Co 1a 3.74 .
7 Co 1a 15 Co 1a 2.91 .
7 Co 1a 16 Zr 1a 2.73 .
7 Co 1a 17 Zr 1a 4.28 .
8 Co 1a 9 Co 1a 2.71 .
8 Co 1a 10 Co 1a 2.36 .
8 Co 1a 11 Co 1a 2.61 .
8 Co 1a 12 Co 1a 4.01 .
8 Co 1a 13 Co 1a 2.79 .
8 Co 1a 14 Co 1a 3.88 .
8 Co 1a 15 Co 1a 2.49 .
8 Co 1a 16 Zr 1a 2.71 .
8 Co 1a 17 Zr 1a 3.40 .
9 Co 1a 10 Co 1a 4.19 .
9 Co 1a 11 Co 1a 2.67 .
9 Co 1a 12 Co 1a 2.46 .
9 Co 1a 13 Co 1a 2.34 .
9 Co 1a 14 Co 1a 2.50 .
9 Co 1a 15 Co 1a 2.31 .
9 Co 1a 16 Zr 1a 2.62 .
9 Co 1a 17 Zr 1a 2.91 .
10 Co 1a 11 Co 1a 2.60 .
10 Co 1a 12 Co 1a 2.80 .
10 Co 1a 13 Co 1a 2.51 .
10 Co 1a 14 Co 1a 4.41 .
10 Co 1a 15 Co 1a 3.52 .
10 Co 1a 16 Zr 1a 3.01 .
10 Co 1a 17 Zr 1a 3.23 .
11 Co 1a 12 Co 1a 4.52 .
11 Co 1a 13 Co 1a 4.04 .
11 Co 1a 14 Co 1a 2.61 .
11 Co 1a 15 Co 1a 2.34 .
11 Co 1a 16 Zr 1a 3.63 .
11 Co 1a 17 Zr 1a 2.79 .
12 Co 1a 13 Co 1a 2.63 .
12 Co 1a 14 Co 1a 2.39 .
12 Co 1a 15 Co 1a 2.87 .
12 Co 1a 16 Zr 1a 3.18 .
12 Co 1a 17 Zr 1a 2.73 .
13 Co 1a 14 Co 1a 2.67 .
13 Co 1a 15 Co 1a 3.78 .
13 Co 1a 16 Zr 1a 2.76 .
13 Co 1a 17 Zr 1a 2.71 .
14 Co 1a 15 Co 1a 2.52 .
14 Co 1a 16 Zr 1a 2.74 .
14 Co 1a 17 Zr 1a 2.83 .
15 Co 1a 16 Zr 1a 4.18 .
15 Co 1a 17 Zr 1a 3.20 .
16 Zr 1a 17 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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