Material:

ZrCo9N2

ID:

MMD-698

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

orthorhombic

Space group number

25

Hermann-Mauguin

Pmm2

Hall

P 2 -2

Point group

mm2

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)

3.5120

b (Å)

3.5640

c (Å)

10.8640

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

135.982

Density (g/cm3)

7.933

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-120.2 meV/atom

Formation energy above hull

146.2 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: 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

12.05 μB/cell

Averaged magnetic moment

1.00 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

-0.02 MJ/m3 (= -0.02 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.17 MJ/m3 (= -0.15 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.15 MJ/m3 (= -0.13 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.16

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 1c 0.500000 0.000000 0.873400 0.01 . .
2 N 1b 0.000000 0.500000 0.133000 0.07 . .
3 Co 1a 0.000000 0.000000 0.467620 1.64 . .
4 Co 1b 0.000000 0.500000 0.311010 1.43 . .
5 Co 1d 0.500000 0.500000 0.147430 0.80 . .
6 Co 1c 0.500000 0.000000 0.314830 1.71 . .
7 Co 1d 0.500000 0.500000 0.472480 1.51 . .
8 Co 1b 0.000000 0.500000 0.634320 1.72 . .
9 Co 1c 0.500000 0.000000 0.629370 1.57 . .
10 Co 1a 0.000000 0.000000 0.787370 0.56 . .
11 Co 1d 0.500000 0.500000 0.812020 0.76 . .
12 Zr 1a 0.000000 0.000000 0.019420 -0.03 . .
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 1c 2 N 1b 3.77 .
1 N 1c 3 Co 1a 4.75 .
1 N 1c 4 Co 1b 5.37 .
1 N 1c 5 Co 1d 3.47 .
1 N 1c 6 Co 1c 4.80 .
1 N 1c 7 Co 1d 4.71 .
1 N 1c 8 Co 1b 3.61 .
1 N 1c 9 Co 1c 2.65 .
1 N 1c 10 Co 1a 1.99 .
1 N 1c 11 Co 1d 1.90 .
1 N 1c 12 Zr 1a 2.37 .
2 N 1b 3 Co 1a 4.05 .
2 N 1b 4 Co 1b 1.93 .
2 N 1b 5 Co 1d 1.76 .
2 N 1b 6 Co 1c 3.19 .
2 N 1b 7 Co 1d 4.08 .
2 N 1b 8 Co 1b 5.42 .
2 N 1b 9 Co 1c 5.94 .
2 N 1b 10 Co 1a 4.16 .
2 N 1b 11 Co 1d 3.90 .
2 N 1b 12 Zr 1a 2.17 .
3 Co 1a 4 Co 1b 2.46 .
3 Co 1a 5 Co 1d 4.28 .
3 Co 1a 6 Co 1c 2.42 .
3 Co 1a 7 Co 1d 2.50 .
3 Co 1a 8 Co 1b 2.54 .
3 Co 1a 9 Co 1c 2.48 .
3 Co 1a 10 Co 1a 3.47 .
3 Co 1a 11 Co 1d 4.50 .
3 Co 1a 12 Zr 1a 4.87 .
4 Co 1b 5 Co 1d 2.50 .
4 Co 1b 6 Co 1c 2.50 .
4 Co 1b 7 Co 1d 2.48 .
4 Co 1b 8 Co 1b 3.51 .
4 Co 1b 9 Co 1c 4.27 .
4 Co 1b 10 Co 1a 5.47 .
4 Co 1b 11 Co 1d 5.70 .
4 Co 1b 12 Zr 1a 3.63 .
5 Co 1d 6 Co 1c 2.55 .
5 Co 1d 7 Co 1d 3.53 .
5 Co 1d 8 Co 1b 5.57 .
5 Co 1d 9 Co 1c 5.53 .
5 Co 1d 10 Co 1a 4.64 .
5 Co 1d 11 Co 1d 3.64 .
5 Co 1d 12 Zr 1a 2.86 .
6 Co 1c 7 Co 1d 2.47 .
6 Co 1c 8 Co 1b 4.28 .
6 Co 1c 9 Co 1c 3.42 .
6 Co 1c 10 Co 1a 5.43 .
6 Co 1c 11 Co 1d 5.69 .
6 Co 1c 12 Zr 1a 3.66 .
7 Co 1d 8 Co 1b 2.48 .
7 Co 1d 9 Co 1c 2.47 .
7 Co 1d 10 Co 1a 4.24 .
7 Co 1d 11 Co 1d 3.69 .
7 Co 1d 12 Zr 1a 5.52 .
8 Co 1b 9 Co 1c 2.50 .
8 Co 1b 10 Co 1a 2.44 .
8 Co 1b 11 Co 1d 2.61 .
8 Co 1b 12 Zr 1a 4.55 .
9 Co 1c 10 Co 1a 2.46 .
9 Co 1c 11 Co 1d 2.67 .
9 Co 1c 12 Zr 1a 4.59 .
10 Co 1a 11 Co 1d 2.52 .
10 Co 1a 12 Zr 1a 2.52 .
11 Co 1d 12 Zr 1a 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) = (18, 18, 6) 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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