Material:

Zr(Co3N)2

ID:

MMD-597

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)

6.7630

b (Å)

5.7070

c (Å)

5.1920

α (deg.)

87.849

β (deg.)

81.121

γ (deg.)

91.457

Volume (Å3)

197.753

Density (g/cm3)

7.941

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-163.2 meV/atom

Formation energy above hull

133.8 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

15.11 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 0.063270 0.702790 0.323030 0.01 . .
2 N 2i 0.936730 0.297210 0.676970 0.01 . .
3 N 2i 0.571550 0.407390 0.242630 0.04 . .
4 N 2i 0.428450 0.592610 0.757370 0.04 . .
5 Co 2i 0.394540 0.932860 0.706160 1.56 . .
6 Co 2i 0.605460 0.067140 0.293840 1.56 . .
7 Co 2i 0.734830 0.047530 0.776930 1.35 . .
8 Co 2i 0.265170 0.952470 0.223070 1.35 . .
9 Co 2i 0.185550 0.600280 0.987260 1.07 . .
10 Co 2i 0.814450 0.399720 0.012740 1.07 . .
11 Co 2i 0.048070 0.841460 0.644220 1.14 . .
12 Co 2i 0.951930 0.158540 0.355780 1.14 . .
13 Co 2i 0.894420 0.829850 0.096300 1.15 . .
14 Co 2i 0.105580 0.170150 0.903700 1.15 . .
15 Co 2i 0.444960 0.288200 0.957180 1.20 . .
16 Co 2i 0.555040 0.711800 0.042820 1.20 . .
17 Zr 2i 0.732490 0.567750 0.530940 -0.03 . .
18 Zr 2i 0.267510 0.432250 0.469060 -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 3.78 .
1 N 2i 4 N 2i 3.62 .
1 N 2i 5 Co 2i 3.48 .
1 N 2i 6 Co 2i 3.79 .
1 N 2i 7 Co 2i 3.65 .
1 N 2i 8 Co 2i 1.95 .
1 N 2i 9 Co 2i 1.93 .
1 N 2i 10 Co 2i 3.05 .
1 N 2i 11 Co 2i 1.86 .
1 N 2i 12 Co 2i 2.73 .
1 N 2i 13 Co 2i 1.90 .
1 N 2i 14 Co 2i 3.36 .
1 N 2i 15 Co 2i 3.87 .
1 N 2i 16 Co 2i 3.42 .
1 N 2i 17 Zr 2i 2.42 .
1 N 2i 18 Zr 2i 2.28 .
2 N 2i 3 N 2i 3.62 .
2 N 2i 4 N 2i 3.78 .
2 N 2i 5 Co 2i 3.79 .
2 N 2i 6 Co 2i 3.48 .
2 N 2i 7 Co 2i 1.95 .
2 N 2i 8 Co 2i 3.65 .
2 N 2i 9 Co 2i 3.05 .
2 N 2i 10 Co 2i 1.93 .
2 N 2i 11 Co 2i 2.73 .
2 N 2i 12 Co 2i 1.86 .
2 N 2i 13 Co 2i 3.36 .
2 N 2i 14 Co 2i 1.90 .
2 N 2i 15 Co 2i 3.42 .
2 N 2i 16 Co 2i 3.87 .
2 N 2i 17 Zr 2i 2.28 .
2 N 2i 18 Zr 2i 2.42 .
3 N 2i 4 N 2i 2.94 .
3 N 2i 5 Co 2i 3.61 .
3 N 2i 6 Co 2i 1.97 .
3 N 2i 7 Co 2i 3.31 .
3 N 2i 8 Co 2i 3.29 .
3 N 2i 9 Co 2i 3.30 .
3 N 2i 10 Co 2i 1.88 .
3 N 2i 11 Co 2i 4.64 .
3 N 2i 12 Co 2i 3.09 .
3 N 2i 13 Co 2i 3.20 .
3 N 2i 14 Co 2i 4.05 .
3 N 2i 15 Co 2i 1.96 .
3 N 2i 16 Co 2i 2.00 .
3 N 2i 17 Zr 2i 2.20 .
3 N 2i 18 Zr 2i 2.22 .
4 N 2i 5 Co 2i 1.97 .
4 N 2i 6 Co 2i 3.61 .
4 N 2i 7 Co 2i 3.29 .
4 N 2i 8 Co 2i 3.31 .
4 N 2i 9 Co 2i 1.88 .
4 N 2i 10 Co 2i 3.30 .
4 N 2i 11 Co 2i 3.09 .
4 N 2i 12 Co 2i 4.64 .
4 N 2i 13 Co 2i 4.05 .
4 N 2i 14 Co 2i 3.20 .
4 N 2i 15 Co 2i 2.00 .
4 N 2i 16 Co 2i 1.96 .
4 N 2i 17 Zr 2i 2.22 .
4 N 2i 18 Zr 2i 2.20 .
5 Co 2i 6 Co 2i 2.47 .
5 Co 2i 7 Co 2i 2.46 .
5 Co 2i 8 Co 2i 2.70 .
5 Co 2i 9 Co 2i 2.60 .
5 Co 2i 10 Co 2i 4.36 .
5 Co 2i 11 Co 2i 2.46 .
5 Co 2i 12 Co 2i 3.95 .
5 Co 2i 13 Co 2i 3.69 .
5 Co 2i 14 Co 2i 2.51 .
5 Co 2i 15 Co 2i 2.50 .
5 Co 2i 16 Co 2i 2.51 .
5 Co 2i 17 Zr 2i 3.18 .
5 Co 2i 18 Zr 2i 3.25 .
6 Co 2i 7 Co 2i 2.70 .
6 Co 2i 8 Co 2i 2.46 .
6 Co 2i 9 Co 2i 4.36 .
6 Co 2i 10 Co 2i 2.60 .
6 Co 2i 11 Co 2i 3.95 .
6 Co 2i 12 Co 2i 2.46 .
6 Co 2i 13 Co 2i 2.51 .
6 Co 2i 14 Co 2i 3.69 .
6 Co 2i 15 Co 2i 2.51 .
6 Co 2i 16 Co 2i 2.50 .
6 Co 2i 17 Zr 2i 3.25 .
6 Co 2i 18 Zr 2i 3.18 .
7 Co 2i 8 Co 2i 3.65 .
7 Co 2i 9 Co 2i 4.27 .
7 Co 2i 10 Co 2i 2.48 .
7 Co 2i 11 Co 2i 2.47 .
7 Co 2i 12 Co 2i 2.49 .
7 Co 2i 13 Co 2i 2.43 .
7 Co 2i 14 Co 2i 2.77 .
7 Co 2i 15 Co 2i 2.50 .
7 Co 2i 16 Co 2i 2.49 .
7 Co 2i 17 Zr 2i 3.07 .
7 Co 2i 18 Zr 2i 4.23 .
8 Co 2i 9 Co 2i 2.48 .
8 Co 2i 10 Co 2i 4.27 .
8 Co 2i 11 Co 2i 2.49 .
8 Co 2i 12 Co 2i 2.47 .
8 Co 2i 13 Co 2i 2.77 .
8 Co 2i 14 Co 2i 2.43 .
8 Co 2i 15 Co 2i 2.49 .
8 Co 2i 16 Co 2i 2.50 .
8 Co 2i 17 Zr 2i 4.23 .
8 Co 2i 18 Zr 2i 3.07 .
9 Co 2i 10 Co 2i 2.71 .
9 Co 2i 11 Co 2i 2.51 .
9 Co 2i 12 Co 2i 3.32 .
9 Co 2i 13 Co 2i 2.40 .
9 Co 2i 14 Co 2i 2.57 .
9 Co 2i 15 Co 2i 2.52 .
9 Co 2i 16 Co 2i 2.62 .
9 Co 2i 17 Zr 2i 3.83 .
9 Co 2i 18 Zr 2i 2.79 .
10 Co 2i 11 Co 2i 3.32 .
10 Co 2i 12 Co 2i 2.51 .
10 Co 2i 13 Co 2i 2.57 .
10 Co 2i 14 Co 2i 2.40 .
10 Co 2i 15 Co 2i 2.62 .
10 Co 2i 16 Co 2i 2.52 .
10 Co 2i 17 Zr 2i 2.79 .
10 Co 2i 18 Zr 2i 3.83 .
11 Co 2i 12 Co 2i 2.47 .
11 Co 2i 13 Co 2i 2.41 .
11 Co 2i 14 Co 2i 2.41 .
11 Co 2i 15 Co 2i 4.20 .
11 Co 2i 16 Co 2i 3.68 .
11 Co 2i 17 Zr 2i 2.76 .
11 Co 2i 18 Zr 2i 2.90 .
12 Co 2i 13 Co 2i 2.41 .
12 Co 2i 14 Co 2i 2.41 .
12 Co 2i 15 Co 2i 3.68 .
12 Co 2i 16 Co 2i 4.20 .
12 Co 2i 17 Zr 2i 2.90 .
12 Co 2i 18 Zr 2i 2.76 .
13 Co 2i 14 Co 2i 2.47 .
13 Co 2i 15 Co 2i 4.19 .
13 Co 2i 16 Co 2i 2.44 .
13 Co 2i 17 Zr 2i 2.73 .
13 Co 2i 18 Zr 2i 4.09 .
14 Co 2i 15 Co 2i 2.44 .
14 Co 2i 16 Co 2i 4.19 .
14 Co 2i 17 Zr 2i 4.09 .
14 Co 2i 18 Zr 2i 2.73 .
15 Co 2i 16 Co 2i 2.59 .
15 Co 2i 17 Zr 2i 3.08 .
15 Co 2i 18 Zr 2i 2.90 .
16 Co 2i 17 Zr 2i 2.90 .
16 Co 2i 18 Zr 2i 3.08 .
17 Zr 2i 18 Zr 2i 3.29 .
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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