Material:

Zr2Co11N

ID:

MMD-646

Explore database:

Compounds with the same formula: Zr2Co11N (9 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

Zr2Co11N

The number of formula units per unit cell

1

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

14

Structure search

AGA search

Lattice parameters:

a (Å)

6.3500

b (Å)

5.9500

c (Å)

4.7560

α (deg.)

73.670

β (deg.)

81.840

γ (deg.)

94.986

Volume (Å3)

169.170

Density (g/cm3)

8.292

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-145.3 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: Zr2Co11N

9 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

14.06 μB/cell

Averaged magnetic moment

1.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.97 T (= 771.9 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 0.668770 0.509220 0.852940 0.03 . .
2 Co 1a 0.655240 0.978480 0.375070 1.56 . .
3 Co 1a 0.143040 0.383120 0.653220 1.33 . .
4 Co 1a 0.278970 0.794600 0.265160 1.52 . .
5 Co 1a 0.616320 0.799550 0.952210 1.41 . .
6 Co 1a 0.518260 0.555560 0.528010 1.09 . .
7 Co 1a 0.896980 0.672680 0.559240 0.82 . .
8 Co 1a 0.028040 0.043940 0.526090 1.35 . .
9 Co 1a 0.383270 0.093150 0.730050 1.36 . .
10 Co 1a 0.221700 0.725060 0.795280 1.32 . .
11 Co 1a 0.995860 0.988000 0.045700 1.54 . .
12 Co 1a 0.742360 0.216040 0.771160 1.30 . .
13 Zr 1a 0.893930 0.448870 0.169480 -0.13 . .
14 Zr 1a 0.375890 0.314040 0.143610 -0.14 . .
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 3.08 .
1 N 1a 3 Co 1a 3.24 .
1 N 1a 4 Co 1a 3.75 .
1 N 1a 5 Co 1a 1.96 .
1 N 1a 6 Co 1a 1.90 .
1 N 1a 7 Co 1a 1.85 .
1 N 1a 8 Co 1a 3.56 .
1 N 1a 9 Co 1a 3.18 .
1 N 1a 10 Co 1a 3.23 .
1 N 1a 11 Co 1a 3.77 .
1 N 1a 12 Co 1a 1.97 .
1 N 1a 13 Zr 1a 2.20 .
1 N 1a 14 Zr 1a 2.17 .
2 Co 1a 3 Co 1a 4.27 .
2 Co 1a 4 Co 1a 2.72 .
2 Co 1a 5 Co 1a 2.56 .
2 Co 1a 6 Co 1a 2.46 .
2 Co 1a 7 Co 1a 2.53 .
2 Co 1a 8 Co 1a 2.60 .
2 Co 1a 9 Co 1a 2.51 .
2 Co 1a 10 Co 1a 3.14 .
2 Co 1a 11 Co 1a 2.47 .
2 Co 1a 12 Co 1a 2.74 .
2 Co 1a 13 Zr 1a 2.90 .
2 Co 1a 14 Zr 1a 2.88 .
3 Co 1a 4 Co 1a 2.60 .
3 Co 1a 5 Co 1a 4.18 .
3 Co 1a 6 Co 1a 2.43 .
3 Co 1a 7 Co 1a 2.42 .
3 Co 1a 8 Co 1a 2.35 .
3 Co 1a 9 Co 1a 2.39 .
3 Co 1a 10 Co 1a 2.35 .
3 Co 1a 11 Co 1a 2.56 .
3 Co 1a 12 Co 1a 2.57 .
3 Co 1a 13 Zr 1a 2.87 .
3 Co 1a 14 Zr 1a 2.81 .
4 Co 1a 5 Co 1a 2.42 .
4 Co 1a 6 Co 1a 2.41 .
4 Co 1a 7 Co 1a 2.55 .
4 Co 1a 8 Co 1a 2.68 .
4 Co 1a 9 Co 1a 2.62 .
4 Co 1a 10 Co 1a 2.41 .
4 Co 1a 11 Co 1a 2.42 .
4 Co 1a 12 Co 1a 3.73 .
4 Co 1a 13 Zr 1a 3.22 .
4 Co 1a 14 Zr 1a 2.97 .
5 Co 1a 6 Co 1a 2.67 .
5 Co 1a 7 Co 1a 2.71 .
5 Co 1a 8 Co 1a 3.04 .
5 Co 1a 9 Co 1a 2.49 .
5 Co 1a 10 Co 1a 2.75 .
5 Co 1a 11 Co 1a 2.72 .
5 Co 1a 12 Co 1a 2.40 .
5 Co 1a 13 Zr 1a 2.91 .
5 Co 1a 14 Zr 1a 2.98 .
6 Co 1a 7 Co 1a 2.48 .
6 Co 1a 8 Co 1a 4.16 .
6 Co 1a 9 Co 1a 2.66 .
6 Co 1a 10 Co 1a 2.56 .
6 Co 1a 11 Co 1a 3.80 .
6 Co 1a 12 Co 1a 2.66 .
6 Co 1a 13 Zr 1a 2.95 .
6 Co 1a 14 Zr 1a 2.82 .
7 Co 1a 8 Co 1a 2.25 .
7 Co 1a 9 Co 1a 4.12 .
7 Co 1a 10 Co 1a 2.52 .
7 Co 1a 11 Co 1a 2.58 .
7 Co 1a 12 Co 1a 2.66 .
7 Co 1a 13 Zr 1a 2.57 .
7 Co 1a 14 Zr 1a 4.01 .
8 Co 1a 9 Co 1a 2.60 .
8 Co 1a 10 Co 1a 2.50 .
8 Co 1a 11 Co 1a 2.38 .
8 Co 1a 12 Co 1a 2.47 .
8 Co 1a 13 Zr 1a 2.81 .
8 Co 1a 14 Zr 1a 2.71 .
9 Co 1a 10 Co 1a 2.25 .
9 Co 1a 11 Co 1a 2.62 .
9 Co 1a 12 Co 1a 2.39 .
9 Co 1a 13 Zr 1a 3.91 .
9 Co 1a 14 Zr 1a 2.65 .
10 Co 1a 11 Co 1a 2.62 .
10 Co 1a 12 Co 1a 4.14 .
10 Co 1a 13 Zr 1a 2.63 .
10 Co 1a 14 Zr 1a 2.88 .
11 Co 1a 12 Co 1a 2.47 .
11 Co 1a 13 Zr 1a 3.06 .
11 Co 1a 14 Zr 1a 3.13 .
12 Co 1a 13 Zr 1a 2.79 .
12 Co 1a 14 Zr 1a 2.92 .
13 Zr 1a 14 Zr 1a 3.22 .
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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