Material:

Zr2Co12N

ID:

MMD-649

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)

6.7610

b (Å)

5.9860

c (Å)

4.7070

α (deg.)

77.110

β (deg.)

77.779

γ (deg.)

93.782

Volume (Å3)

180.205

Density (g/cm3)

8.327

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-146.6 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

16.55 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 0.599320 0.476020 0.806580 0.05 . .
2 Co 1a 0.806510 0.325310 0.965820 1.19 . .
3 Co 1a 0.609650 0.966080 0.272360 1.59 . .
4 Co 1a 0.232380 0.026810 0.386090 1.53 . .
5 Co 1a 0.399240 0.643240 0.636120 1.43 . .
6 Co 1a 0.878130 0.081390 0.494480 1.56 . .
7 Co 1a 0.054290 0.707470 0.755340 1.59 . .
8 Co 1a 0.133000 0.361620 0.079660 1.40 . .
9 Co 1a 0.268030 0.719490 0.168420 1.56 . .
10 Co 1a 0.133820 0.359690 0.581210 1.39 . .
11 Co 1a 0.462150 0.396830 0.217950 1.03 . .
12 Co 1a 0.670490 0.768950 0.883630 1.27 . .
13 Co 1a 0.997570 0.004970 0.989270 1.55 . .
14 Zr 1a 0.829120 0.583600 0.377540 -0.14 . .
15 Zr 1a 0.450410 0.140690 0.776550 -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 1.91 .
1 N 1a 3 Co 1a 3.35 .
1 N 1a 4 Co 1a 3.72 .
1 N 1a 5 Co 1a 1.94 .
1 N 1a 6 Co 1a 3.50 .
1 N 1a 7 Co 1a 3.23 .
1 N 1a 8 Co 1a 3.11 .
1 N 1a 9 Co 1a 3.16 .
1 N 1a 10 Co 1a 3.60 .
1 N 1a 11 Co 1a 1.90 .
1 N 1a 12 Co 1a 1.92 .
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 2.43 .
2 Co 1a 4 Co 1a 4.05 .
2 Co 1a 5 Co 1a 3.85 .
2 Co 1a 6 Co 1a 2.75 .
2 Co 1a 7 Co 1a 2.61 .
2 Co 1a 8 Co 1a 2.39 .
2 Co 1a 9 Co 1a 4.18 .
2 Co 1a 10 Co 1a 2.51 .
2 Co 1a 11 Co 1a 2.49 .
2 Co 1a 12 Co 1a 2.84 .
2 Co 1a 13 Co 1a 2.38 .
2 Co 1a 14 Zr 1a 2.76 .
2 Co 1a 15 Zr 1a 2.97 .
3 Co 1a 4 Co 1a 2.56 .
3 Co 1a 5 Co 1a 2.41 .
3 Co 1a 6 Co 1a 2.41 .
3 Co 1a 7 Co 1a 3.96 .
3 Co 1a 8 Co 1a 3.94 .
3 Co 1a 9 Co 1a 2.85 .
3 Co 1a 10 Co 1a 4.31 .
3 Co 1a 11 Co 1a 2.80 .
3 Co 1a 12 Co 1a 2.37 .
3 Co 1a 13 Co 1a 2.65 .
3 Co 1a 14 Zr 1a 2.82 .
3 Co 1a 15 Zr 1a 2.80 .
4 Co 1a 5 Co 1a 2.76 .
4 Co 1a 6 Co 1a 2.40 .
4 Co 1a 7 Co 1a 2.34 .
4 Co 1a 8 Co 1a 2.42 .
4 Co 1a 9 Co 1a 2.30 .
4 Co 1a 10 Co 1a 2.45 .
4 Co 1a 11 Co 1a 2.49 .
4 Co 1a 12 Co 1a 4.00 .
4 Co 1a 13 Co 1a 2.71 .
4 Co 1a 14 Zr 1a 3.69 .
4 Co 1a 15 Zr 1a 2.75 .
5 Co 1a 6 Co 1a 3.87 .
5 Co 1a 7 Co 1a 2.36 .
5 Co 1a 8 Co 1a 2.62 .
5 Co 1a 9 Co 1a 2.50 .
5 Co 1a 10 Co 1a 2.48 .
5 Co 1a 11 Co 1a 2.69 .
5 Co 1a 12 Co 1a 2.53 .
5 Co 1a 13 Co 1a 3.91 .
5 Co 1a 14 Zr 1a 2.98 .
5 Co 1a 15 Zr 1a 2.99 .
6 Co 1a 7 Co 1a 2.77 .
6 Co 1a 8 Co 1a 2.52 .
6 Co 1a 9 Co 1a 3.81 .
6 Co 1a 10 Co 1a 2.48 .
6 Co 1a 11 Co 1a 3.78 .
6 Co 1a 12 Co 1a 2.42 .
6 Co 1a 13 Co 1a 2.50 .
6 Co 1a 14 Zr 1a 2.99 .
6 Co 1a 15 Zr 1a 3.00 .
7 Co 1a 8 Co 1a 2.45 .
7 Co 1a 9 Co 1a 2.67 .
7 Co 1a 10 Co 1a 2.45 .
7 Co 1a 11 Co 1a 4.15 .
7 Co 1a 12 Co 1a 2.61 .
7 Co 1a 13 Co 1a 2.31 .
7 Co 1a 14 Zr 1a 2.76 .
7 Co 1a 15 Zr 1a 3.64 .
8 Co 1a 9 Co 1a 2.43 .
8 Co 1a 10 Co 1a 2.35 .
8 Co 1a 11 Co 1a 2.46 .
8 Co 1a 12 Co 1a 4.05 .
8 Co 1a 13 Co 1a 2.43 .
8 Co 1a 14 Zr 1a 2.82 .
8 Co 1a 15 Zr 1a 2.88 .
9 Co 1a 10 Co 1a 2.52 .
9 Co 1a 11 Co 1a 2.40 .
9 Co 1a 12 Co 1a 2.73 .
9 Co 1a 13 Co 1a 2.72 .
9 Co 1a 14 Zr 1a 2.92 .
9 Co 1a 15 Zr 1a 2.80 .
10 Co 1a 11 Co 1a 2.46 .
10 Co 1a 12 Co 1a 4.30 .
10 Co 1a 13 Co 1a 2.49 .
10 Co 1a 14 Zr 1a 2.75 .
10 Co 1a 15 Zr 1a 2.79 .
11 Co 1a 12 Co 1a 2.55 .
11 Co 1a 13 Co 1a 4.26 .
11 Co 1a 14 Zr 1a 2.96 .
11 Co 1a 15 Zr 1a 2.71 .
12 Co 1a 13 Co 1a 2.74 .
12 Co 1a 14 Zr 1a 2.80 .
12 Co 1a 15 Zr 1a 2.77 .
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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