Material:

Zr(Co3N)2

ID:

MMD-594

Explore database:

Compounds with the same formula: Zr(Co3N)2 (5 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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Zr(Co3N)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

9

Structure search

AGA search

Lattice parameters:

a (Å)

6.7660

b (Å)

5.7000

c (Å)

5.1910

α (deg.)

87.827

β (deg.)

81.110

γ (deg.)

91.431

Volume (Å3)

197.554

Density (g/cm3)

7.949

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-163.3 meV/atom

Formation energy above hull

237.8 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr(Co3N)2

5 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

15.04 μB/cell

Averaged magnetic moment

0.84 μB/atom

Magnetic polarization, Js = μ0Ms

0.89 T (= 708.2 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 0.436610 0.797020 0.177190 0.01 . .
2 N 2i 0.563390 0.202980 0.822810 0.01 . .
3 N 2i 0.071350 0.907340 0.742510 0.04 . .
4 N 2i 0.928650 0.092660 0.257490 0.04 . .
5 Co 2i 0.547870 0.341580 0.143630 1.12 . .
6 Co 2i 0.452130 0.658420 0.856370 1.12 . .
7 Co 2i 0.605680 0.670320 0.403910 1.15 . .
8 Co 2i 0.394320 0.329680 0.596090 1.15 . .
9 Co 2i 0.234500 0.547450 0.276950 1.35 . .
10 Co 2i 0.765500 0.452550 0.723050 1.35 . .
11 Co 2i 0.054820 0.212090 0.542910 1.19 . .
12 Co 2i 0.945180 0.787910 0.457090 1.19 . .
13 Co 2i 0.314590 0.899680 0.512850 1.06 . .
14 Co 2i 0.685410 0.100320 0.487150 1.06 . .
15 Co 2i 0.894630 0.432620 0.205710 1.55 . .
16 Co 2i 0.105370 0.567380 0.794290 1.55 . .
17 Zr 2i 0.232330 0.067580 0.030940 -0.03 . .
18 Zr 2i 0.767670 0.932420 0.969060 -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 2i 2 N 2i 2.93 .
1 N 2i 3 N 2i 3.62 .
1 N 2i 4 N 2i 3.78 .
1 N 2i 5 Co 2i 2.73 .
1 N 2i 6 Co 2i 1.86 .
1 N 2i 7 Co 2i 1.90 .
1 N 2i 8 Co 2i 3.35 .
1 N 2i 9 Co 2i 1.95 .
1 N 2i 10 Co 2i 3.65 .
1 N 2i 11 Co 2i 3.87 .
1 N 2i 12 Co 2i 3.41 .
1 N 2i 13 Co 2i 1.93 .
1 N 2i 14 Co 2i 3.05 .
1 N 2i 15 Co 2i 3.79 .
1 N 2i 16 Co 2i 3.48 .
1 N 2i 17 Zr 2i 2.28 .
1 N 2i 18 Zr 2i 2.43 .
2 N 2i 3 N 2i 3.78 .
2 N 2i 4 N 2i 3.62 .
2 N 2i 5 Co 2i 1.86 .
2 N 2i 6 Co 2i 2.73 .
2 N 2i 7 Co 2i 3.35 .
2 N 2i 8 Co 2i 1.90 .
2 N 2i 9 Co 2i 3.65 .
2 N 2i 10 Co 2i 1.95 .
2 N 2i 11 Co 2i 3.41 .
2 N 2i 12 Co 2i 3.87 .
2 N 2i 13 Co 2i 3.05 .
2 N 2i 14 Co 2i 1.93 .
2 N 2i 15 Co 2i 3.48 .
2 N 2i 16 Co 2i 3.79 .
2 N 2i 17 Zr 2i 2.43 .
2 N 2i 18 Zr 2i 2.28 .
3 N 2i 4 N 2i 2.94 .
3 N 2i 5 Co 2i 4.64 .
3 N 2i 6 Co 2i 3.10 .
3 N 2i 7 Co 2i 4.06 .
3 N 2i 8 Co 2i 3.20 .
3 N 2i 9 Co 2i 3.31 .
3 N 2i 10 Co 2i 3.29 .
3 N 2i 11 Co 2i 2.00 .
3 N 2i 12 Co 2i 1.96 .
3 N 2i 13 Co 2i 1.88 .
3 N 2i 14 Co 2i 3.30 .
3 N 2i 15 Co 2i 3.60 .
3 N 2i 16 Co 2i 1.97 .
3 N 2i 17 Zr 2i 2.20 .
3 N 2i 18 Zr 2i 2.21 .
4 N 2i 5 Co 2i 3.10 .
4 N 2i 6 Co 2i 4.64 .
4 N 2i 7 Co 2i 3.20 .
4 N 2i 8 Co 2i 4.06 .
4 N 2i 9 Co 2i 3.29 .
4 N 2i 10 Co 2i 3.31 .
4 N 2i 11 Co 2i 1.96 .
4 N 2i 12 Co 2i 2.00 .
4 N 2i 13 Co 2i 3.30 .
4 N 2i 14 Co 2i 1.88 .
4 N 2i 15 Co 2i 1.97 .
4 N 2i 16 Co 2i 3.60 .
4 N 2i 17 Zr 2i 2.21 .
4 N 2i 18 Zr 2i 2.20 .
5 Co 2i 6 Co 2i 2.46 .
5 Co 2i 7 Co 2i 2.41 .
5 Co 2i 8 Co 2i 2.41 .
5 Co 2i 9 Co 2i 2.47 .
5 Co 2i 10 Co 2i 2.49 .
5 Co 2i 11 Co 2i 3.69 .
5 Co 2i 12 Co 2i 4.20 .
5 Co 2i 13 Co 2i 3.32 .
5 Co 2i 14 Co 2i 2.52 .
5 Co 2i 15 Co 2i 2.46 .
5 Co 2i 16 Co 2i 3.95 .
5 Co 2i 17 Zr 2i 2.76 .
5 Co 2i 18 Zr 2i 2.90 .
6 Co 2i 7 Co 2i 2.41 .
6 Co 2i 8 Co 2i 2.41 .
6 Co 2i 9 Co 2i 2.49 .
6 Co 2i 10 Co 2i 2.47 .
6 Co 2i 11 Co 2i 4.20 .
6 Co 2i 12 Co 2i 3.69 .
6 Co 2i 13 Co 2i 2.52 .
6 Co 2i 14 Co 2i 3.32 .
6 Co 2i 15 Co 2i 3.95 .
6 Co 2i 16 Co 2i 2.46 .
6 Co 2i 17 Zr 2i 2.90 .
6 Co 2i 18 Zr 2i 2.76 .
7 Co 2i 8 Co 2i 2.47 .
7 Co 2i 9 Co 2i 2.77 .
7 Co 2i 10 Co 2i 2.43 .
7 Co 2i 11 Co 2i 4.18 .
7 Co 2i 12 Co 2i 2.44 .
7 Co 2i 13 Co 2i 2.40 .
7 Co 2i 14 Co 2i 2.56 .
7 Co 2i 15 Co 2i 2.52 .
7 Co 2i 16 Co 2i 3.69 .
7 Co 2i 17 Zr 2i 4.09 .
7 Co 2i 18 Zr 2i 2.73 .
8 Co 2i 9 Co 2i 2.43 .
8 Co 2i 10 Co 2i 2.77 .
8 Co 2i 11 Co 2i 2.44 .
8 Co 2i 12 Co 2i 4.18 .
8 Co 2i 13 Co 2i 2.56 .
8 Co 2i 14 Co 2i 2.40 .
8 Co 2i 15 Co 2i 3.69 .
8 Co 2i 16 Co 2i 2.52 .
8 Co 2i 17 Zr 2i 2.73 .
8 Co 2i 18 Zr 2i 4.09 .
9 Co 2i 10 Co 2i 3.64 .
9 Co 2i 11 Co 2i 2.49 .
9 Co 2i 12 Co 2i 2.50 .
9 Co 2i 13 Co 2i 2.48 .
9 Co 2i 14 Co 2i 4.27 .
9 Co 2i 15 Co 2i 2.46 .
9 Co 2i 16 Co 2i 2.70 .
9 Co 2i 17 Zr 2i 3.06 .
9 Co 2i 18 Zr 2i 4.24 .
10 Co 2i 11 Co 2i 2.50 .
10 Co 2i 12 Co 2i 2.49 .
10 Co 2i 13 Co 2i 4.27 .
10 Co 2i 14 Co 2i 2.48 .
10 Co 2i 15 Co 2i 2.70 .
10 Co 2i 16 Co 2i 2.46 .
10 Co 2i 17 Zr 2i 4.24 .
10 Co 2i 18 Zr 2i 3.06 .
11 Co 2i 12 Co 2i 2.59 .
11 Co 2i 13 Co 2i 2.53 .
11 Co 2i 14 Co 2i 2.63 .
11 Co 2i 15 Co 2i 2.51 .
11 Co 2i 16 Co 2i 2.49 .
11 Co 2i 17 Zr 2i 2.90 .
11 Co 2i 18 Zr 2i 3.08 .
12 Co 2i 13 Co 2i 2.63 .
12 Co 2i 14 Co 2i 2.53 .
12 Co 2i 15 Co 2i 2.49 .
12 Co 2i 16 Co 2i 2.51 .
12 Co 2i 17 Zr 2i 3.08 .
12 Co 2i 18 Zr 2i 2.90 .
13 Co 2i 14 Co 2i 2.71 .
13 Co 2i 15 Co 2i 4.36 .
13 Co 2i 16 Co 2i 2.60 .
13 Co 2i 17 Zr 2i 2.79 .
13 Co 2i 18 Zr 2i 3.83 .
14 Co 2i 15 Co 2i 2.60 .
14 Co 2i 16 Co 2i 4.36 .
14 Co 2i 17 Zr 2i 3.83 .
14 Co 2i 18 Zr 2i 2.79 .
15 Co 2i 16 Co 2i 2.46 .
15 Co 2i 17 Zr 2i 3.18 .
15 Co 2i 18 Zr 2i 3.25 .
16 Co 2i 17 Zr 2i 3.25 .
16 Co 2i 18 Zr 2i 3.18 .
17 Zr 2i 18 Zr 2i 3.28 .
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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