Material:

ZrCo4N

ID:

MMD-668

Explore database:

Compounds with the same formula: ZrCo4N (4 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

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

ZrCo4N

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

4

Structure search

AGA search

Lattice parameters:

a (Å)

4.4880

b (Å)

4.3650

c (Å)

7.6200

α (deg.)

90.000

β (deg.)

73.202

γ (deg.)

90.000

Volume (Å3)

142.907

Density (g/cm3)

7.924

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-384.3 meV/atom

Formation energy above hull

191.4 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: ZrCo4N

4 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

12.63 μB/cell

Averaged magnetic moment

1.05 μB/atom

Magnetic polarization, Js = μ0Ms

1.03 T (= 819.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.07 MJ/m3 (= -0.06 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.82 MJ/m3 (= -0.73 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.75 MJ/m3 (= -0.67 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.29

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2c 0.250440 0.250000 0.500020 0.06 . .
2 N 2c 0.749560 0.750000 0.499980 0.06 . .
3 Co 4g 0.876110 0.250000 0.088640 1.70 . .
4 Co 4g 0.123890 0.750000 0.911360 1.70 . .
5 Co 4g 0.314070 0.250000 0.234520 1.52 . .
6 Co 4g 0.685930 0.750000 0.765480 1.52 . .
7 Co 4g 0.466490 0.250000 0.910580 1.70 . .
8 Co 4g 0.533510 0.750000 0.089420 1.70 . .
9 Co 4g 0.048110 0.250000 0.765510 1.51 . .
10 Co 4g 0.951890 0.750000 0.234490 1.51 . .
11 Zr 2c 0.741980 0.250000 0.498750 -0.05 . .
12 Zr 2c 0.258020 0.750000 0.501250 -0.05 . .
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 2c 2 N 2c 3.13 .
1 N 2c 3 Co 4g 3.55 .
1 N 2c 4 Co 4g 3.73 .
1 N 2c 5 Co 4g 1.96 .
1 N 2c 6 Co 4g 3.51 .
1 N 2c 7 Co 4g 3.53 .
1 N 2c 8 Co 4g 3.72 .
1 N 2c 9 Co 4g 1.96 .
1 N 2c 10 Co 4g 3.50 .
1 N 2c 11 Zr 2c 2.20 .
1 N 2c 12 Zr 2c 2.18 .
2 N 2c 3 Co 4g 3.73 .
2 N 2c 4 Co 4g 3.55 .
2 N 2c 5 Co 4g 3.51 .
2 N 2c 6 Co 4g 1.96 .
2 N 2c 7 Co 4g 3.72 .
2 N 2c 8 Co 4g 3.53 .
2 N 2c 9 Co 4g 3.50 .
2 N 2c 10 Co 4g 1.96 .
2 N 2c 11 Zr 2c 2.18 .
2 N 2c 12 Zr 2c 2.20 .
3 Co 4g 4 Co 4g 2.64 .
3 Co 4g 5 Co 4g 2.44 .
3 Co 4g 6 Co 4g 3.57 .
3 Co 4g 7 Co 4g 2.58 .
3 Co 4g 8 Co 4g 2.67 .
3 Co 4g 9 Co 4g 2.36 .
3 Co 4g 10 Co 4g 2.52 .
3 Co 4g 11 Zr 2c 3.01 .
3 Co 4g 12 Zr 2c 4.16 .
4 Co 4g 5 Co 4g 3.57 .
4 Co 4g 6 Co 4g 2.44 .
4 Co 4g 7 Co 4g 2.67 .
4 Co 4g 8 Co 4g 2.58 .
4 Co 4g 9 Co 4g 2.52 .
4 Co 4g 10 Co 4g 2.36 .
4 Co 4g 11 Zr 2c 4.16 .
4 Co 4g 12 Zr 2c 3.01 .
5 Co 4g 6 Co 4g 4.11 .
5 Co 4g 7 Co 4g 2.36 .
5 Co 4g 8 Co 4g 2.52 .
5 Co 4g 9 Co 4g 3.87 .
5 Co 4g 10 Co 4g 2.72 .
5 Co 4g 11 Zr 2c 2.77 .
5 Co 4g 12 Zr 2c 2.94 .
6 Co 4g 7 Co 4g 2.52 .
6 Co 4g 8 Co 4g 2.36 .
6 Co 4g 9 Co 4g 2.72 .
6 Co 4g 10 Co 4g 3.87 .
6 Co 4g 11 Zr 2c 2.94 .
6 Co 4g 12 Zr 2c 2.77 .
7 Co 4g 8 Co 4g 2.64 .
7 Co 4g 9 Co 4g 2.44 .
7 Co 4g 10 Co 4g 3.59 .
7 Co 4g 11 Zr 2c 3.02 .
7 Co 4g 12 Zr 2c 4.13 .
8 Co 4g 9 Co 4g 3.59 .
8 Co 4g 10 Co 4g 2.44 .
8 Co 4g 11 Zr 2c 4.13 .
8 Co 4g 12 Zr 2c 3.02 .
9 Co 4g 10 Co 4g 4.10 .
9 Co 4g 11 Zr 2c 2.76 .
9 Co 4g 12 Zr 2c 2.93 .
10 Co 4g 11 Zr 2c 2.93 .
10 Co 4g 12 Zr 2c 2.76 .
11 Zr 2c 12 Zr 2c 3.08 .
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) = (12, 12, 8) 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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