Material:

Zr2Co12N

ID:

MMD-648

Explore database:

Compounds with the same formula: Zr2Co12N (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

Zr2Co12N

The number of formula units per unit cell

1

The total number of atoms per unit cell

15

The number of inequivalent sites per unit cell

15

Structure search

AGA search

Lattice parameters:

a (Å)

6.7590

b (Å)

5.9880

c (Å)

4.7080

α (deg.)

102.950

β (deg.)

102.223

γ (deg.)

93.712

Volume (Å3)

180.227

Density (g/cm3)

8.326

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-146.5 meV/atom

Formation energy above hull

162.6 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2Co12N

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

16.53 μB/cell

Averaged magnetic moment

1.10 μB/atom

Magnetic polarization, Js = μ0Ms

1.07 T (= 851.5 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 0.791050 0.154120 0.133970 0.05 . .
2 Co 1a 0.245470 0.386250 0.184810 1.59 . .
3 Co 1a 0.459760 0.398730 0.773130 1.56 . .
4 Co 1a 0.324710 0.040820 0.860460 1.40 . .
5 Co 1a 0.069430 0.759140 0.447520 1.56 . .
6 Co 1a 0.324840 0.038460 0.359440 1.39 . .
7 Co 1a 0.653420 0.074840 0.722490 1.02 . .
8 Co 1a 0.424280 0.705720 0.554600 1.53 . .
9 Co 1a 0.800570 0.644840 0.670950 1.58 . .
10 Co 1a 0.590180 0.321640 0.304410 1.43 . .
11 Co 1a 0.862540 0.446880 0.057940 1.27 . .
12 Co 1a 0.998150 0.005500 0.973520 1.18 . .
13 Co 1a 0.189910 0.683980 0.952620 1.55 . .
14 Zr 1a 0.020650 0.263200 0.563990 -0.14 . .
15 Zr 1a 0.642990 0.819660 0.165630 -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 3.23 .
1 N 1a 3 Co 1a 3.16 .
1 N 1a 4 Co 1a 3.11 .
1 N 1a 5 Co 1a 3.50 .
1 N 1a 6 Co 1a 3.61 .
1 N 1a 7 Co 1a 1.90 .
1 N 1a 8 Co 1a 3.71 .
1 N 1a 9 Co 1a 3.34 .
1 N 1a 10 Co 1a 1.94 .
1 N 1a 11 Co 1a 1.92 .
1 N 1a 12 Co 1a 1.91 .
1 N 1a 13 Co 1a 4.10 .
1 N 1a 14 Zr 1a 2.21 .
1 N 1a 15 Zr 1a 2.23 .
2 Co 1a 3 Co 1a 2.66 .
2 Co 1a 4 Co 1a 2.44 .
2 Co 1a 5 Co 1a 2.77 .
2 Co 1a 6 Co 1a 2.45 .
2 Co 1a 7 Co 1a 4.15 .
2 Co 1a 8 Co 1a 2.34 .
2 Co 1a 9 Co 1a 3.97 .
2 Co 1a 10 Co 1a 2.36 .
2 Co 1a 11 Co 1a 2.60 .
2 Co 1a 12 Co 1a 2.60 .
2 Co 1a 13 Co 1a 2.30 .
2 Co 1a 14 Zr 1a 2.76 .
2 Co 1a 15 Zr 1a 3.64 .
3 Co 1a 4 Co 1a 2.43 .
3 Co 1a 5 Co 1a 3.80 .
3 Co 1a 6 Co 1a 2.53 .
3 Co 1a 7 Co 1a 2.41 .
3 Co 1a 8 Co 1a 2.30 .
3 Co 1a 9 Co 1a 2.84 .
3 Co 1a 10 Co 1a 2.51 .
3 Co 1a 11 Co 1a 2.73 .
3 Co 1a 12 Co 1a 4.18 .
3 Co 1a 13 Co 1a 2.71 .
3 Co 1a 14 Zr 1a 2.92 .
3 Co 1a 15 Zr 1a 2.80 .
4 Co 1a 5 Co 1a 2.52 .
4 Co 1a 6 Co 1a 2.35 .
4 Co 1a 7 Co 1a 2.45 .
4 Co 1a 8 Co 1a 2.42 .
4 Co 1a 9 Co 1a 3.95 .
4 Co 1a 10 Co 1a 2.62 .
4 Co 1a 11 Co 1a 4.05 .
4 Co 1a 12 Co 1a 2.38 .
4 Co 1a 13 Co 1a 2.43 .
4 Co 1a 14 Zr 1a 2.81 .
4 Co 1a 15 Zr 1a 2.89 .
5 Co 1a 6 Co 1a 2.49 .
5 Co 1a 7 Co 1a 3.78 .
5 Co 1a 8 Co 1a 2.40 .
5 Co 1a 9 Co 1a 2.42 .
5 Co 1a 10 Co 1a 3.87 .
5 Co 1a 11 Co 1a 2.42 .
5 Co 1a 12 Co 1a 2.74 .
5 Co 1a 13 Co 1a 2.50 .
5 Co 1a 14 Zr 1a 3.00 .
5 Co 1a 15 Zr 1a 2.99 .
6 Co 1a 7 Co 1a 2.46 .
6 Co 1a 8 Co 1a 2.45 .
6 Co 1a 9 Co 1a 4.31 .
6 Co 1a 10 Co 1a 2.48 .
6 Co 1a 11 Co 1a 4.29 .
6 Co 1a 12 Co 1a 2.51 .
6 Co 1a 13 Co 1a 2.49 .
6 Co 1a 14 Zr 1a 2.75 .
6 Co 1a 15 Zr 1a 2.80 .
7 Co 1a 8 Co 1a 2.48 .
7 Co 1a 9 Co 1a 2.80 .
7 Co 1a 10 Co 1a 2.70 .
7 Co 1a 11 Co 1a 2.55 .
7 Co 1a 12 Co 1a 2.49 .
7 Co 1a 13 Co 1a 4.25 .
7 Co 1a 14 Zr 1a 2.96 .
7 Co 1a 15 Zr 1a 2.71 .
8 Co 1a 9 Co 1a 2.55 .
8 Co 1a 10 Co 1a 2.76 .
8 Co 1a 11 Co 1a 4.01 .
8 Co 1a 12 Co 1a 4.05 .
8 Co 1a 13 Co 1a 2.72 .
8 Co 1a 14 Zr 1a 3.69 .
8 Co 1a 15 Zr 1a 2.75 .
9 Co 1a 10 Co 1a 2.42 .
9 Co 1a 11 Co 1a 2.37 .
9 Co 1a 12 Co 1a 2.43 .
9 Co 1a 13 Co 1a 2.65 .
9 Co 1a 14 Zr 1a 2.82 .
9 Co 1a 15 Zr 1a 2.79 .
10 Co 1a 11 Co 1a 2.53 .
10 Co 1a 12 Co 1a 3.85 .
10 Co 1a 13 Co 1a 3.90 .
10 Co 1a 14 Zr 1a 2.98 .
10 Co 1a 15 Zr 1a 2.99 .
11 Co 1a 12 Co 1a 2.82 .
11 Co 1a 13 Co 1a 2.74 .
11 Co 1a 14 Zr 1a 2.80 .
11 Co 1a 15 Zr 1a 2.77 .
12 Co 1a 13 Co 1a 2.39 .
12 Co 1a 14 Zr 1a 2.75 .
12 Co 1a 15 Zr 1a 2.97 .
13 Co 1a 14 Zr 1a 2.77 .
13 Co 1a 15 Zr 1a 3.01 .
14 Zr 1a 15 Zr 1a 3.46 .
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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