Material:

Zr2Co13N2

ID:

MMD-675

Explore database:

Compounds with the same formula: Zr2Co13N2 (1 entry 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

Zr2Co13N2

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)

12.0466

b (Å)

4.4200

c (Å)

3.9940

α (deg.)

90.074

β (deg.)

81.385

γ (deg.)

80.398

Volume (Å3)

207.244

Density (g/cm3)

7.825

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-204.8 meV/atom

Formation energy above hull

237.4 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2Co13N2

1 entry 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

20.12 μB/cell

Averaged magnetic moment

1.18 μB/atom

Magnetic polarization, Js = μ0Ms

1.13 T (= 899.2 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 0.834940 0.052540 0.126400 0.01 . .
2 N 1a 0.782800 0.569370 0.652010 0.03 . .
3 Co 1a 0.321720 0.990560 0.412950 1.67 . .
4 Co 1a 0.224750 0.540410 0.456260 1.65 . .
5 Co 1a 0.110230 0.415110 0.007640 1.55 . .
6 Co 1a 0.529310 0.213580 0.819820 1.57 . .
7 Co 1a 0.621660 0.651490 0.775700 1.37 . .
8 Co 1a 0.532320 0.896320 0.315050 1.73 . .
9 Co 1a 0.024630 0.658300 0.546070 1.60 . .
10 Co 1a 0.420550 0.769780 0.867520 1.50 . .
11 Co 1a 0.000010 0.968740 0.058070 1.31 . .
12 Co 1a 0.437220 0.436290 0.360010 1.67 . .
13 Co 1a 0.108650 0.107430 0.509130 1.66 . .
14 Co 1a 0.320560 0.318420 0.913220 1.64 . .
15 Co 1a 0.211160 0.872420 0.962810 1.56 . .
16 Zr 1a 0.860220 0.536070 0.117790 -0.07 . .
17 Zr 1a 0.762290 0.079190 0.660590 -0.07 . .
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 N 1a 3.02 .
1 N 1a 3 Co 1a 6.09 .
1 N 1a 4 Co 1a 5.20 .
1 N 1a 5 Co 1a 3.89 .
1 N 1a 6 Co 1a 4.01 .
1 N 1a 7 Co 1a 3.78 .
1 N 1a 8 Co 1a 3.79 .
1 N 1a 9 Co 1a 3.27 .
1 N 1a 10 Co 1a 5.58 .
1 N 1a 11 Co 1a 1.94 .
1 N 1a 12 Co 1a 4.76 .
1 N 1a 13 Co 1a 3.85 .
1 N 1a 14 Co 1a 6.09 .
1 N 1a 15 Co 1a 4.42 .
1 N 1a 16 Zr 1a 2.21 .
1 N 1a 17 Zr 1a 2.17 .
2 N 1a 3 Co 1a 5.78 .
2 N 1a 4 Co 1a 5.24 .
2 N 1a 5 Co 1a 4.32 .
2 N 1a 6 Co 1a 3.64 .
2 N 1a 7 Co 1a 1.90 .
2 N 1a 8 Co 1a 3.57 .
2 N 1a 9 Co 1a 2.97 .
2 N 1a 10 Co 1a 4.26 .
2 N 1a 11 Co 1a 3.91 .
2 N 1a 12 Co 1a 4.62 .
2 N 1a 13 Co 1a 4.07 .
2 N 1a 14 Co 1a 5.80 .
2 N 1a 15 Co 1a 5.84 .
2 N 1a 16 Zr 1a 2.19 .
2 N 1a 17 Zr 1a 2.22 .
3 Co 1a 4 Co 1a 2.46 .
3 Co 1a 5 Co 1a 3.50 .
3 Co 1a 6 Co 1a 3.45 .
3 Co 1a 7 Co 1a 4.14 .
3 Co 1a 8 Co 1a 2.47 .
3 Co 1a 9 Co 1a 4.05 .
3 Co 1a 10 Co 1a 2.44 .
3 Co 1a 11 Co 1a 4.34 .
3 Co 1a 12 Co 1a 2.59 .
3 Co 1a 13 Co 1a 2.50 .
3 Co 1a 14 Co 1a 2.46 .
3 Co 1a 15 Co 1a 2.50 .
3 Co 1a 16 Zr 1a 5.96 .
3 Co 1a 17 Zr 1a 5.62 .
4 Co 1a 5 Co 1a 2.53 .
4 Co 1a 6 Co 1a 4.18 .
4 Co 1a 7 Co 1a 5.23 .
4 Co 1a 8 Co 1a 4.22 .
4 Co 1a 9 Co 1a 2.35 .
4 Co 1a 10 Co 1a 3.35 .
4 Co 1a 11 Co 1a 3.61 .
4 Co 1a 12 Co 1a 2.49 .
4 Co 1a 13 Co 1a 2.54 .
4 Co 1a 14 Co 1a 2.42 .
4 Co 1a 15 Co 1a 2.47 .
4 Co 1a 16 Zr 1a 4.78 .
4 Co 1a 17 Zr 1a 5.62 .
5 Co 1a 6 Co 1a 4.92 .
5 Co 1a 7 Co 1a 6.01 .
5 Co 1a 8 Co 1a 5.53 .
5 Co 1a 9 Co 1a 2.41 .
5 Co 1a 10 Co 1a 4.25 .
5 Co 1a 11 Co 1a 2.55 .
5 Co 1a 12 Co 1a 4.39 .
5 Co 1a 13 Co 1a 2.41 .
5 Co 1a 14 Co 1a 2.47 .
5 Co 1a 15 Co 1a 2.49 .
5 Co 1a 16 Zr 1a 2.94 .
5 Co 1a 17 Zr 1a 5.04 .
6 Co 1a 7 Co 1a 2.38 .
6 Co 1a 8 Co 1a 2.43 .
6 Co 1a 9 Co 1a 6.00 .
6 Co 1a 10 Co 1a 2.53 .
6 Co 1a 11 Co 1a 5.81 .
6 Co 1a 12 Co 1a 2.40 .
6 Co 1a 13 Co 1a 5.49 .
6 Co 1a 14 Co 1a 2.45 .
6 Co 1a 15 Co 1a 4.31 .
6 Co 1a 16 Zr 1a 4.76 .
6 Co 1a 17 Zr 1a 2.75 .
7 Co 1a 8 Co 1a 2.42 .
7 Co 1a 9 Co 1a 4.81 .
7 Co 1a 10 Co 1a 2.36 .
7 Co 1a 11 Co 1a 5.26 .
7 Co 1a 12 Co 1a 3.23 .
7 Co 1a 13 Co 1a 5.89 .
7 Co 1a 14 Co 1a 4.10 .
7 Co 1a 15 Co 1a 4.82 .
7 Co 1a 16 Zr 1a 3.33 .
7 Co 1a 17 Zr 1a 2.74 .
8 Co 1a 9 Co 1a 6.06 .
8 Co 1a 10 Co 1a 2.51 .
8 Co 1a 11 Co 1a 5.64 .
8 Co 1a 12 Co 1a 2.46 .
8 Co 1a 13 Co 1a 4.97 .
8 Co 1a 14 Co 1a 3.49 .
8 Co 1a 15 Co 1a 4.33 .
8 Co 1a 16 Zr 1a 3.97 .
8 Co 1a 17 Zr 1a 3.48 .
9 Co 1a 10 Co 1a 5.22 .
9 Co 1a 11 Co 1a 2.41 .
9 Co 1a 12 Co 1a 4.85 .
9 Co 1a 13 Co 1a 2.37 .
9 Co 1a 14 Co 1a 4.11 .
9 Co 1a 15 Co 1a 3.24 .
9 Co 1a 16 Zr 1a 2.90 .
9 Co 1a 17 Zr 1a 3.36 .
10 Co 1a 11 Co 1a 4.94 .
10 Co 1a 12 Co 1a 2.47 .
10 Co 1a 13 Co 1a 4.26 .
10 Co 1a 14 Co 1a 2.49 .
10 Co 1a 15 Co 1a 2.46 .
10 Co 1a 16 Zr 1a 5.47 .
10 Co 1a 17 Zr 1a 4.51 .
11 Co 1a 12 Co 1a 5.70 .
11 Co 1a 13 Co 1a 2.51 .
11 Co 1a 14 Co 1a 4.35 .
11 Co 1a 15 Co 1a 2.48 .
11 Co 1a 16 Zr 1a 2.74 .
11 Co 1a 17 Zr 1a 3.42 .
12 Co 1a 13 Co 1a 4.40 .
12 Co 1a 14 Co 1a 2.53 .
12 Co 1a 15 Co 1a 3.63 .
12 Co 1a 16 Zr 1a 5.14 .
12 Co 1a 17 Zr 1a 4.31 .
13 Co 1a 14 Co 1a 3.47 .
13 Co 1a 15 Co 1a 2.47 .
13 Co 1a 16 Zr 1a 3.79 .
13 Co 1a 17 Zr 1a 4.15 .
14 Co 1a 15 Co 1a 2.54 .
14 Co 1a 16 Zr 1a 5.40 .
14 Co 1a 17 Zr 1a 5.19 .
15 Co 1a 16 Zr 1a 4.67 .
15 Co 1a 17 Zr 1a 5.63 .
16 Zr 1a 17 Zr 1a 3.18 .
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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