Material:

ZrCo5N2

ID:

MMD-684

Explore database:

Compounds with the same formula: ZrCo5N2 (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

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

ZrCo5N2

The number of formula units per unit cell

2

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

8

Structure search

AGA search

Lattice parameters:

a (Å)

7.0600

b (Å)

6.5580

c (Å)

4.2400

α (deg.)

108.340

β (deg.)

94.149

γ (deg.)

79.597

Volume (Å3)

183.250

Density (g/cm3)

7.501

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-245.5 meV/atom

Formation energy above hull

178.2 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: ZrCo5N2

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

12.69 μB/cell

Averaged magnetic moment

0.79 μB/atom

Magnetic polarization, Js = μ0Ms

0.81 T (= 644.6 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 2i 0.651320 0.378880 0.241210 0.02 . .
2 N 2i 0.348680 0.621120 0.758790 0.02 . .
3 N 2i 0.670910 0.955180 0.679930 -0.00 . .
4 N 2i 0.329090 0.044820 0.320070 -0.00 . .
5 Co 2i 0.150950 0.477340 0.854010 1.30 . .
6 Co 2i 0.849050 0.522660 0.145990 1.30 . .
7 Co 2i 0.147490 0.264220 0.215420 1.38 . .
8 Co 2i 0.852510 0.735780 0.784580 1.38 . .
9 Co 2i 0.137790 0.080910 0.631730 1.37 . .
10 Co 2i 0.862210 0.919090 0.368270 1.37 . .
11 Co 2i 0.130600 0.659010 0.439930 1.47 . .
12 Co 2i 0.869400 0.340990 0.560070 1.47 . .
13 Co 2i 0.825500 0.135210 0.973440 0.78 . .
14 Co 2i 0.174500 0.864790 0.026560 0.78 . .
15 Zr 2i 0.510840 0.272420 0.609660 -0.01 . .
16 Zr 2i 0.489160 0.727580 0.390340 -0.01 . .
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 2i 2 N 2i 3.03 .
1 N 2i 3 N 2i 3.03 .
1 N 2i 4 N 2i 3.53 .
1 N 2i 5 Co 2i 3.82 .
1 N 2i 6 Co 2i 1.95 .
1 N 2i 7 Co 2i 3.45 .
1 N 2i 8 Co 2i 3.18 .
1 N 2i 9 Co 2i 4.14 .
1 N 2i 10 Co 2i 3.30 .
1 N 2i 11 Co 2i 3.83 .
1 N 2i 12 Co 2i 2.01 .
1 N 2i 13 Co 2i 1.92 .
1 N 2i 14 Co 2i 4.45 .
1 N 2i 15 Zr 2i 2.25 .
1 N 2i 16 Zr 2i 2.28 .
2 N 2i 3 N 2i 3.53 .
2 N 2i 4 N 2i 3.03 .
2 N 2i 5 Co 2i 1.95 .
2 N 2i 6 Co 2i 3.82 .
2 N 2i 7 Co 2i 3.18 .
2 N 2i 8 Co 2i 3.45 .
2 N 2i 9 Co 2i 3.30 .
2 N 2i 10 Co 2i 4.14 .
2 N 2i 11 Co 2i 2.01 .
2 N 2i 12 Co 2i 3.83 .
2 N 2i 13 Co 2i 4.45 .
2 N 2i 14 Co 2i 1.92 .
2 N 2i 15 Zr 2i 2.28 .
2 N 2i 16 Zr 2i 2.25 .
3 N 2i 4 N 2i 2.83 .
3 N 2i 5 Co 2i 4.37 .
3 N 2i 6 Co 2i 3.14 .
3 N 2i 7 Co 2i 4.30 .
3 N 2i 8 Co 2i 1.89 .
3 N 2i 9 Co 2i 3.57 .
3 N 2i 10 Co 2i 1.89 .
3 N 2i 11 Co 2i 3.51 .
3 N 2i 12 Co 2i 3.29 .
3 N 2i 13 Co 2i 1.86 .
3 N 2i 14 Co 2i 3.77 .
3 N 2i 15 Zr 2i 2.28 .
3 N 2i 16 Zr 2i 2.17 .
4 N 2i 5 Co 2i 3.14 .
4 N 2i 6 Co 2i 4.37 .
4 N 2i 7 Co 2i 1.89 .
4 N 2i 8 Co 2i 4.30 .
4 N 2i 9 Co 2i 1.89 .
4 N 2i 10 Co 2i 3.57 .
4 N 2i 11 Co 2i 3.29 .
4 N 2i 12 Co 2i 3.51 .
4 N 2i 13 Co 2i 3.77 .
4 N 2i 14 Co 2i 1.86 .
4 N 2i 15 Zr 2i 2.17 .
4 N 2i 16 Zr 2i 2.28 .
5 Co 2i 6 Co 2i 2.47 .
5 Co 2i 7 Co 2i 2.38 .
5 Co 2i 8 Co 2i 2.52 .
5 Co 2i 9 Co 2i 2.49 .
5 Co 2i 10 Co 2i 3.44 .
5 Co 2i 11 Co 2i 2.40 .
5 Co 2i 12 Co 2i 2.43 .
5 Co 2i 13 Co 2i 3.65 .
5 Co 2i 14 Co 2i 2.45 .
5 Co 2i 15 Zr 2i 2.76 .
5 Co 2i 16 Zr 2i 3.44 .
6 Co 2i 7 Co 2i 2.52 .
6 Co 2i 8 Co 2i 2.38 .
6 Co 2i 9 Co 2i 3.44 .
6 Co 2i 10 Co 2i 2.49 .
6 Co 2i 11 Co 2i 2.43 .
6 Co 2i 12 Co 2i 2.40 .
6 Co 2i 13 Co 2i 2.45 .
6 Co 2i 14 Co 2i 3.65 .
6 Co 2i 15 Zr 2i 3.44 .
6 Co 2i 16 Zr 2i 2.76 .
7 Co 2i 8 Co 2i 3.66 .
7 Co 2i 9 Co 2i 2.39 .
7 Co 2i 10 Co 2i 3.52 .
7 Co 2i 11 Co 2i 2.44 .
7 Co 2i 12 Co 2i 2.42 .
7 Co 2i 13 Co 2i 2.60 .
7 Co 2i 14 Co 2i 2.46 .
7 Co 2i 15 Zr 2i 2.96 .
7 Co 2i 16 Zr 2i 4.07 .
8 Co 2i 9 Co 2i 3.52 .
8 Co 2i 10 Co 2i 2.39 .
8 Co 2i 11 Co 2i 2.42 .
8 Co 2i 12 Co 2i 2.44 .
8 Co 2i 13 Co 2i 2.46 .
8 Co 2i 14 Co 2i 2.60 .
8 Co 2i 15 Zr 2i 4.07 .
8 Co 2i 16 Zr 2i 2.96 .
9 Co 2i 10 Co 2i 2.42 .
9 Co 2i 11 Co 2i 2.64 .
9 Co 2i 12 Co 2i 2.38 .
9 Co 2i 13 Co 2i 2.63 .
9 Co 2i 14 Co 2i 2.49 .
9 Co 2i 15 Zr 2i 3.13 .
9 Co 2i 16 Zr 2i 3.06 .
10 Co 2i 11 Co 2i 2.38 .
10 Co 2i 12 Co 2i 2.64 .
10 Co 2i 13 Co 2i 2.49 .
10 Co 2i 14 Co 2i 2.63 .
10 Co 2i 15 Zr 2i 3.06 .
10 Co 2i 16 Zr 2i 3.13 .
11 Co 2i 12 Co 2i 3.19 .
11 Co 2i 13 Co 2i 3.65 .
11 Co 2i 14 Co 2i 2.46 .
11 Co 2i 15 Zr 2i 3.54 .
11 Co 2i 16 Zr 2i 2.68 .
12 Co 2i 13 Co 2i 2.46 .
12 Co 2i 14 Co 2i 3.65 .
12 Co 2i 15 Zr 2i 2.68 .
12 Co 2i 16 Zr 2i 3.54 .
13 Co 2i 14 Co 2i 2.80 .
13 Co 2i 15 Zr 2i 2.79 .
13 Co 2i 16 Zr 2i 4.02 .
14 Co 2i 15 Zr 2i 4.02 .
14 Co 2i 16 Zr 2i 2.79 .
15 Zr 2i 16 Zr 2i 3.37 .
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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