Material:

ZrCo9N2

ID:

MMD-693

Explore database:

Compounds with the same formula: ZrCo9N2 (11 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

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

ZrCo9N2

The number of formula units per unit cell

1

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

12

Structure search

AGA search

Lattice parameters:

a (Å)

3.5650

b (Å)

3.5330

c (Å)

10.8490

α (deg.)

90.000

β (deg.)

89.993

γ (deg.)

90.000

Volume (Å3)

136.645

Density (g/cm3)

7.895

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-109.3 meV/atom

Formation energy above hull

170.1 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: ZrCo9N2

11 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

13.33 μB/cell

Averaged magnetic moment

1.11 μB/atom

Magnetic polarization, Js = μ0Ms

1.14 T (= 907.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.41 MJ/m3 (= -0.35 meV/cell)

Magnetic anisotropy constant, Kb-c

0.41 MJ/m3 (= 0.34 meV/cell)

Magnetic anisotropy constant, Kb-a

0.82 MJ/m3 (= 0.70 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.63

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 1b 0.034870 0.500000 0.133590 0.05 . .
2 N 1a 0.534710 0.000000 0.883540 0.07 . .
3 Co 1b 0.035880 0.500000 0.700540 1.72 . .
4 Co 1b 0.536090 0.500000 0.543700 1.53 . .
5 Co 1b 0.036870 0.500000 0.385960 1.61 . .
6 Co 1a 0.035810 0.000000 0.548320 1.66 . .
7 Co 1a 0.035970 0.000000 0.234290 1.17 . .
8 Co 1b 0.535620 0.500000 0.867010 0.90 . .
9 Co 1b 0.535210 0.500000 0.202440 1.11 . .
10 Co 1a 0.535840 0.000000 0.704240 1.46 . .
11 Co 1a 0.536480 0.000000 0.381130 1.74 . .
12 Zr 1a 0.000000 0.000000 0.000000 -0.02 . .
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 1b 2 N 1a 3.70 .
1 N 1b 3 Co 1b 4.70 .
1 N 1b 4 Co 1b 4.79 .
1 N 1b 5 Co 1b 2.74 .
1 N 1b 6 Co 1a 4.83 .
1 N 1b 7 Co 1a 2.08 .
1 N 1b 8 Co 1b 3.40 .
1 N 1b 9 Co 1b 1.93 .
1 N 1b 10 Co 1a 5.29 .
1 N 1b 11 Co 1a 3.67 .
1 N 1b 12 Zr 1a 2.29 .
2 N 1a 3 Co 1b 3.20 .
2 N 1a 4 Co 1b 4.09 .
2 N 1a 5 Co 1b 5.95 .
2 N 1a 6 Co 1a 4.05 .
2 N 1a 7 Co 1a 4.20 .
2 N 1a 8 Co 1b 1.78 .
2 N 1a 9 Co 1b 3.88 .
2 N 1a 10 Co 1a 1.95 .
2 N 1a 11 Co 1a 5.40 .
2 N 1a 12 Zr 1a 2.09 .
3 Co 1b 4 Co 1b 2.46 .
3 Co 1b 5 Co 1b 3.41 .
3 Co 1b 6 Co 1a 2.42 .
3 Co 1b 7 Co 1a 5.36 .
3 Co 1b 8 Co 1b 2.54 .
3 Co 1b 9 Co 1b 5.69 .
3 Co 1b 10 Co 1a 2.51 .
3 Co 1b 11 Co 1a 4.28 .
3 Co 1b 12 Zr 1a 3.70 .
4 Co 1b 5 Co 1b 2.47 .
4 Co 1b 6 Co 1a 2.51 .
4 Co 1b 7 Co 1a 4.19 .
4 Co 1b 8 Co 1b 3.51 .
4 Co 1b 9 Co 1b 3.70 .
4 Co 1b 10 Co 1a 2.48 .
4 Co 1b 11 Co 1a 2.50 .
4 Co 1b 12 Zr 1a 5.51 .
5 Co 1b 6 Co 1a 2.49 .
5 Co 1b 7 Co 1a 2.41 .
5 Co 1b 8 Co 1b 5.51 .
5 Co 1b 9 Co 1b 2.67 .
5 Co 1b 10 Co 1a 4.27 .
5 Co 1b 11 Co 1a 2.51 .
5 Co 1b 12 Zr 1a 4.55 .
6 Co 1a 7 Co 1a 3.41 .
6 Co 1a 8 Co 1b 4.27 .
6 Co 1a 9 Co 1b 4.51 .
6 Co 1a 10 Co 1a 2.46 .
6 Co 1a 11 Co 1a 2.54 .
6 Co 1a 12 Zr 1a 4.90 .
7 Co 1a 8 Co 1b 4.71 .
7 Co 1a 9 Co 1b 2.53 .
7 Co 1a 10 Co 1a 5.40 .
7 Co 1a 11 Co 1a 2.39 .
7 Co 1a 12 Zr 1a 2.55 .
8 Co 1b 9 Co 1b 3.64 .
8 Co 1b 10 Co 1a 2.50 .
8 Co 1b 11 Co 1a 5.56 .
8 Co 1b 12 Zr 1a 2.82 .
9 Co 1b 10 Co 1a 5.69 .
9 Co 1b 11 Co 1a 2.62 .
9 Co 1b 12 Zr 1a 3.27 .
10 Co 1a 11 Co 1a 3.51 .
10 Co 1a 12 Zr 1a 3.61 .
11 Co 1a 12 Zr 1a 4.45 .
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) = (14, 14, 4) 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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