Material:

Zr2Co12N

ID:

MMD-651

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)

6.7390

b (Å)

5.9660

c (Å)

4.7410

α (deg.)

77.871

β (deg.)

77.758

γ (deg.)

95.131

Volume (Å3)

180.319

Density (g/cm3)

8.322

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-146.5 meV/atom

Formation energy above hull

162.3 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: 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 0.795790 0.145490 0.876090 0.05 . .
2 Co 1a 0.259280 0.381200 0.838850 1.62 . .
3 Co 1a 0.184290 0.680550 0.060360 1.52 . .
4 Co 1a 0.658670 0.061680 0.289310 1.07 . .
5 Co 1a 0.329720 0.031790 0.654290 1.36 . .
6 Co 1a 0.329210 0.033120 0.154000 1.39 . .
7 Co 1a 0.799580 0.640190 0.337530 1.58 . .
8 Co 1a 0.066910 0.756310 0.563770 1.56 . .
9 Co 1a 0.476490 0.389550 0.237760 1.53 . .
10 Co 1a 0.871850 0.436270 0.961900 1.28 . .
11 Co 1a 0.002470 0.002690 0.035760 1.18 . .
12 Co 1a 0.418140 0.695000 0.449520 1.57 . .
13 Co 1a 0.601690 0.313060 0.705940 1.42 . .
14 Zr 1a 0.031150 0.260540 0.452420 -0.14 . .
15 Zr 1a 0.642430 0.807890 0.843550 -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 3.26 .
1 N 1a 3 Co 1a 4.07 .
1 N 1a 4 Co 1a 1.92 .
1 N 1a 5 Co 1a 3.57 .
1 N 1a 6 Co 1a 3.09 .
1 N 1a 7 Co 1a 3.34 .
1 N 1a 8 Co 1a 3.46 .
1 N 1a 9 Co 1a 3.12 .
1 N 1a 10 Co 1a 1.91 .
1 N 1a 11 Co 1a 1.90 .
1 N 1a 12 Co 1a 3.72 .
1 N 1a 13 Co 1a 1.92 .
1 N 1a 14 Zr 1a 2.21 .
1 N 1a 15 Zr 1a 2.23 .
2 Co 1a 3 Co 1a 2.30 .
2 Co 1a 4 Co 1a 4.13 .
2 Co 1a 5 Co 1a 2.47 .
2 Co 1a 6 Co 1a 2.44 .
2 Co 1a 7 Co 1a 3.88 .
2 Co 1a 8 Co 1a 2.90 .
2 Co 1a 9 Co 1a 2.63 .
2 Co 1a 10 Co 1a 2.62 .
2 Co 1a 11 Co 1a 2.59 .
2 Co 1a 12 Co 1a 2.33 .
2 Co 1a 13 Co 1a 2.35 .
2 Co 1a 14 Zr 1a 2.79 .
2 Co 1a 15 Zr 1a 3.47 .
3 Co 1a 4 Co 1a 4.22 .
3 Co 1a 5 Co 1a 2.49 .
3 Co 1a 6 Co 1a 2.41 .
3 Co 1a 7 Co 1a 2.61 .
3 Co 1a 8 Co 1a 2.50 .
3 Co 1a 9 Co 1a 2.88 .
3 Co 1a 10 Co 1a 2.63 .
3 Co 1a 11 Co 1a 2.37 .
3 Co 1a 12 Co 1a 2.68 .
3 Co 1a 13 Co 1a 4.02 .
3 Co 1a 14 Zr 1a 2.75 .
3 Co 1a 15 Zr 1a 3.01 .
4 Co 1a 5 Co 1a 2.47 .
4 Co 1a 6 Co 1a 2.44 .
4 Co 1a 7 Co 1a 2.75 .
4 Co 1a 8 Co 1a 3.74 .
4 Co 1a 9 Co 1a 2.40 .
4 Co 1a 10 Co 1a 2.55 .
4 Co 1a 11 Co 1a 2.47 .
4 Co 1a 12 Co 1a 2.48 .
4 Co 1a 13 Co 1a 2.71 .
4 Co 1a 14 Zr 1a 3.00 .
4 Co 1a 15 Zr 1a 2.72 .
5 Co 1a 6 Co 1a 2.37 .
5 Co 1a 7 Co 1a 4.30 .
5 Co 1a 8 Co 1a 2.47 .
5 Co 1a 9 Co 1a 2.54 .
5 Co 1a 10 Co 1a 4.27 .
5 Co 1a 11 Co 1a 2.50 .
5 Co 1a 12 Co 1a 2.47 .
5 Co 1a 13 Co 1a 2.46 .
5 Co 1a 14 Zr 1a 2.75 .
5 Co 1a 15 Zr 1a 2.80 .
6 Co 1a 7 Co 1a 3.91 .
6 Co 1a 8 Co 1a 2.51 .
6 Co 1a 9 Co 1a 2.41 .
6 Co 1a 10 Co 1a 4.01 .
6 Co 1a 11 Co 1a 2.39 .
6 Co 1a 12 Co 1a 2.40 .
6 Co 1a 13 Co 1a 2.64 .
6 Co 1a 14 Zr 1a 2.82 .
6 Co 1a 15 Zr 1a 2.91 .
7 Co 1a 8 Co 1a 2.41 .
7 Co 1a 9 Co 1a 2.71 .
7 Co 1a 10 Co 1a 2.35 .
7 Co 1a 11 Co 1a 2.44 .
7 Co 1a 12 Co 1a 2.58 .
7 Co 1a 13 Co 1a 2.40 .
7 Co 1a 14 Zr 1a 2.89 .
7 Co 1a 15 Zr 1a 2.80 .
8 Co 1a 9 Co 1a 3.94 .
8 Co 1a 10 Co 1a 2.43 .
8 Co 1a 11 Co 1a 2.76 .
8 Co 1a 12 Co 1a 2.39 .
8 Co 1a 13 Co 1a 3.76 .
8 Co 1a 14 Zr 1a 2.98 .
8 Co 1a 15 Zr 1a 2.96 .
9 Co 1a 10 Co 1a 2.67 .
9 Co 1a 11 Co 1a 4.17 .
9 Co 1a 12 Co 1a 2.28 .
9 Co 1a 13 Co 1a 2.51 .
9 Co 1a 14 Zr 1a 2.93 .
9 Co 1a 15 Zr 1a 2.76 .
10 Co 1a 11 Co 1a 2.78 .
10 Co 1a 12 Co 1a 3.93 .
10 Co 1a 13 Co 1a 2.53 .
10 Co 1a 14 Zr 1a 2.81 .
10 Co 1a 15 Zr 1a 2.84 .
11 Co 1a 12 Co 1a 4.08 .
11 Co 1a 13 Co 1a 3.83 .
11 Co 1a 14 Zr 1a 2.77 .
11 Co 1a 15 Zr 1a 2.99 .
12 Co 1a 13 Co 1a 2.86 .
12 Co 1a 14 Zr 1a 3.50 .
12 Co 1a 15 Zr 1a 2.79 .
13 Co 1a 14 Zr 1a 2.96 .
13 Co 1a 15 Zr 1a 3.00 .
14 Zr 1a 15 Zr 1a 3.49 .
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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