Material:

ZrCo9N2

ID:

MMD-695

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)

3.5630

b (Å)

3.5090

c (Å)

10.8650

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

135.840

Density (g/cm3)

7.941

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-120.3 meV/atom

Formation energy above hull

181.0 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

11.99 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

-0.16 MJ/m3 (= -0.14 meV/cell)

Magnetic anisotropy constant, Kb-c

0.04 MJ/m3 (= 0.03 meV/cell)

Magnetic anisotropy constant, Kb-a

0.20 MJ/m3 (= 0.17 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.44

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 1c 0.000000 0.500000 0.142700 0.01 . .
2 N 1b 0.500000 0.000000 0.881910 0.06 . .
3 Co 1b 0.500000 0.000000 0.704570 1.42 . .
4 Co 1c 0.000000 0.500000 0.386250 1.57 . .
5 Co 1a 0.000000 0.000000 0.228010 0.54 . .
6 Co 1d 0.500000 0.500000 0.869010 0.78 . .
7 Co 1b 0.500000 0.000000 0.381270 1.72 . .
8 Co 1d 0.500000 0.500000 0.203420 0.74 . .
9 Co 1d 0.500000 0.500000 0.542690 1.51 . .
10 Co 1c 0.000000 0.500000 0.700750 1.71 . .
11 Co 1a 0.000000 0.000000 0.548040 1.64 . .
12 Zr 1a 0.000000 0.000000 0.996560 -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 3.78 .
1 N 1c 3 Co 1b 5.38 .
1 N 1c 4 Co 1c 2.65 .
1 N 1c 5 Co 1a 1.98 .
1 N 1c 6 Co 1d 3.47 .
1 N 1c 7 Co 1b 3.60 .
1 N 1c 8 Co 1d 1.90 .
1 N 1c 9 Co 1d 4.70 .
1 N 1c 10 Co 1c 4.80 .
1 N 1c 11 Co 1a 4.74 .
1 N 1c 12 Zr 1a 2.37 .
2 N 1b 3 Co 1b 1.93 .
2 N 1b 4 Co 1c 5.94 .
2 N 1b 5 Co 1a 4.16 .
2 N 1b 6 Co 1d 1.76 .
2 N 1b 7 Co 1b 5.43 .
2 N 1b 8 Co 1d 3.91 .
2 N 1b 9 Co 1d 4.08 .
2 N 1b 10 Co 1c 3.18 .
2 N 1b 11 Co 1a 4.04 .
2 N 1b 12 Zr 1a 2.17 .
3 Co 1b 4 Co 1c 4.27 .
3 Co 1b 5 Co 1a 5.48 .
3 Co 1b 6 Co 1d 2.50 .
3 Co 1b 7 Co 1b 3.51 .
3 Co 1b 8 Co 1d 5.70 .
3 Co 1b 9 Co 1d 2.48 .
3 Co 1b 10 Co 1c 2.50 .
3 Co 1b 11 Co 1a 2.46 .
3 Co 1b 12 Zr 1a 3.64 .
4 Co 1c 5 Co 1a 2.46 .
4 Co 1c 6 Co 1d 5.54 .
4 Co 1c 7 Co 1b 2.50 .
4 Co 1c 8 Co 1d 2.67 .
4 Co 1c 9 Co 1d 2.46 .
4 Co 1c 10 Co 1c 3.42 .
4 Co 1c 11 Co 1a 2.48 .
4 Co 1c 12 Zr 1a 4.58 .
5 Co 1a 6 Co 1d 4.63 .
5 Co 1a 7 Co 1b 2.44 .
5 Co 1a 8 Co 1d 2.51 .
5 Co 1a 9 Co 1d 4.24 .
5 Co 1a 10 Co 1c 5.43 .
5 Co 1a 11 Co 1a 3.48 .
5 Co 1a 12 Zr 1a 2.51 .
6 Co 1d 7 Co 1b 5.58 .
6 Co 1d 8 Co 1d 3.63 .
6 Co 1d 9 Co 1d 3.55 .
6 Co 1d 10 Co 1c 2.55 .
6 Co 1d 11 Co 1a 4.29 .
6 Co 1d 12 Zr 1a 2.86 .
7 Co 1b 8 Co 1d 2.61 .
7 Co 1b 9 Co 1d 2.48 .
7 Co 1b 10 Co 1c 4.28 .
7 Co 1b 11 Co 1a 2.54 .
7 Co 1b 12 Zr 1a 4.54 .
8 Co 1d 9 Co 1d 3.69 .
8 Co 1d 10 Co 1c 5.69 .
8 Co 1d 11 Co 1a 4.50 .
8 Co 1d 12 Zr 1a 3.36 .
9 Co 1d 10 Co 1c 2.47 .
9 Co 1d 11 Co 1a 2.50 .
9 Co 1d 12 Zr 1a 5.53 .
10 Co 1c 11 Co 1a 2.41 .
10 Co 1c 12 Zr 1a 3.66 .
11 Co 1a 12 Zr 1a 4.87 .
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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