Material:

Zr(Co3N)2

ID:

MMD-595

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)

6.7620

b (Å)

5.1850

c (Å)

5.6990

α (deg.)

87.782

β (deg.)

88.496

γ (deg.)

98.871

Volume (Å3)

197.169

Density (g/cm3)

7.964

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-163.6 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

14.99 μB/cell

Averaged magnetic moment

0.83 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 0.563280 0.676630 0.296750 0.01 . .
2 N 2i 0.436720 0.323370 0.703250 0.01 . .
3 N 2i 0.928270 0.242540 0.407260 0.04 . .
4 N 2i 0.071730 0.757460 0.592740 0.04 . .
5 Co 2i 0.685030 0.011810 0.400600 1.06 . .
6 Co 2i 0.314970 0.988190 0.599400 1.06 . .
7 Co 2i 0.234690 0.222820 0.952460 1.35 . .
8 Co 2i 0.765310 0.777180 0.047540 1.35 . .
9 Co 2i 0.452370 0.644880 0.841270 1.12 . .
10 Co 2i 0.547630 0.355120 0.158730 1.12 . .
11 Co 2i 0.055040 0.957510 0.288130 1.19 . .
12 Co 2i 0.944960 0.042490 0.711870 1.19 . .
13 Co 2i 0.105920 0.706520 0.932900 1.55 . .
14 Co 2i 0.894080 0.293480 0.067100 1.55 . .
15 Co 2i 0.394330 0.903570 0.170250 1.14 . .
16 Co 2i 0.605670 0.096430 0.829750 1.14 . .
17 Zr 2i 0.232330 0.469610 0.432240 -0.03 . .
18 Zr 2i 0.767670 0.530390 0.567760 -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 2.92 .
1 N 2i 3 N 2i 3.62 .
1 N 2i 4 N 2i 3.78 .
1 N 2i 5 Co 2i 1.93 .
1 N 2i 6 Co 2i 3.05 .
1 N 2i 7 Co 2i 3.65 .
1 N 2i 8 Co 2i 1.94 .
1 N 2i 9 Co 2i 2.72 .
1 N 2i 10 Co 2i 1.86 .
1 N 2i 11 Co 2i 3.42 .
1 N 2i 12 Co 2i 3.87 .
1 N 2i 13 Co 2i 3.79 .
1 N 2i 14 Co 2i 3.48 .
1 N 2i 15 Co 2i 1.90 .
1 N 2i 16 Co 2i 3.35 .
1 N 2i 17 Zr 2i 2.42 .
1 N 2i 18 Zr 2i 2.28 .
2 N 2i 3 N 2i 3.78 .
2 N 2i 4 N 2i 3.62 .
2 N 2i 5 Co 2i 3.05 .
2 N 2i 6 Co 2i 1.93 .
2 N 2i 7 Co 2i 1.94 .
2 N 2i 8 Co 2i 3.65 .
2 N 2i 9 Co 2i 1.86 .
2 N 2i 10 Co 2i 2.72 .
2 N 2i 11 Co 2i 3.87 .
2 N 2i 12 Co 2i 3.42 .
2 N 2i 13 Co 2i 3.48 .
2 N 2i 14 Co 2i 3.79 .
2 N 2i 15 Co 2i 3.35 .
2 N 2i 16 Co 2i 1.90 .
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 1.88 .
3 N 2i 6 Co 2i 3.30 .
3 N 2i 7 Co 2i 3.29 .
3 N 2i 8 Co 2i 3.30 .
3 N 2i 9 Co 2i 4.65 .
3 N 2i 10 Co 2i 3.09 .
3 N 2i 11 Co 2i 1.95 .
3 N 2i 12 Co 2i 2.00 .
3 N 2i 13 Co 2i 3.60 .
3 N 2i 14 Co 2i 1.97 .
3 N 2i 15 Co 2i 4.05 .
3 N 2i 16 Co 2i 3.19 .
3 N 2i 17 Zr 2i 2.22 .
3 N 2i 18 Zr 2i 2.19 .
4 N 2i 5 Co 2i 3.30 .
4 N 2i 6 Co 2i 1.88 .
4 N 2i 7 Co 2i 3.30 .
4 N 2i 8 Co 2i 3.29 .
4 N 2i 9 Co 2i 3.09 .
4 N 2i 10 Co 2i 4.65 .
4 N 2i 11 Co 2i 2.00 .
4 N 2i 12 Co 2i 1.95 .
4 N 2i 13 Co 2i 1.97 .
4 N 2i 14 Co 2i 3.60 .
4 N 2i 15 Co 2i 3.19 .
4 N 2i 16 Co 2i 4.05 .
4 N 2i 17 Zr 2i 2.19 .
4 N 2i 18 Zr 2i 2.22 .
5 Co 2i 6 Co 2i 2.70 .
5 Co 2i 7 Co 2i 4.27 .
5 Co 2i 8 Co 2i 2.48 .
5 Co 2i 9 Co 2i 3.30 .
5 Co 2i 10 Co 2i 2.51 .
5 Co 2i 11 Co 2i 2.63 .
5 Co 2i 12 Co 2i 2.52 .
5 Co 2i 13 Co 2i 4.36 .
5 Co 2i 14 Co 2i 2.60 .
5 Co 2i 15 Co 2i 2.40 .
5 Co 2i 16 Co 2i 2.56 .
5 Co 2i 17 Zr 2i 3.82 .
5 Co 2i 18 Zr 2i 2.78 .
6 Co 2i 7 Co 2i 2.48 .
6 Co 2i 8 Co 2i 4.27 .
6 Co 2i 9 Co 2i 2.51 .
6 Co 2i 10 Co 2i 3.30 .
6 Co 2i 11 Co 2i 2.52 .
6 Co 2i 12 Co 2i 2.63 .
6 Co 2i 13 Co 2i 2.60 .
6 Co 2i 14 Co 2i 4.36 .
6 Co 2i 15 Co 2i 2.56 .
6 Co 2i 16 Co 2i 2.40 .
6 Co 2i 17 Zr 2i 2.78 .
6 Co 2i 18 Zr 2i 3.82 .
7 Co 2i 8 Co 2i 3.64 .
7 Co 2i 9 Co 2i 2.49 .
7 Co 2i 10 Co 2i 2.46 .
7 Co 2i 11 Co 2i 2.49 .
7 Co 2i 12 Co 2i 2.50 .
7 Co 2i 13 Co 2i 2.69 .
7 Co 2i 14 Co 2i 2.46 .
7 Co 2i 15 Co 2i 2.43 .
7 Co 2i 16 Co 2i 2.77 .
7 Co 2i 17 Zr 2i 3.06 .
7 Co 2i 18 Zr 2i 4.23 .
8 Co 2i 9 Co 2i 2.46 .
8 Co 2i 10 Co 2i 2.49 .
8 Co 2i 11 Co 2i 2.50 .
8 Co 2i 12 Co 2i 2.49 .
8 Co 2i 13 Co 2i 2.46 .
8 Co 2i 14 Co 2i 2.69 .
8 Co 2i 15 Co 2i 2.77 .
8 Co 2i 16 Co 2i 2.43 .
8 Co 2i 17 Zr 2i 4.23 .
8 Co 2i 18 Zr 2i 3.06 .
9 Co 2i 10 Co 2i 2.47 .
9 Co 2i 11 Co 2i 4.20 .
9 Co 2i 12 Co 2i 3.68 .
9 Co 2i 13 Co 2i 2.46 .
9 Co 2i 14 Co 2i 3.95 .
9 Co 2i 15 Co 2i 2.41 .
9 Co 2i 16 Co 2i 2.41 .
9 Co 2i 17 Zr 2i 2.90 .
9 Co 2i 18 Zr 2i 2.76 .
10 Co 2i 11 Co 2i 3.68 .
10 Co 2i 12 Co 2i 4.20 .
10 Co 2i 13 Co 2i 3.95 .
10 Co 2i 14 Co 2i 2.46 .
10 Co 2i 15 Co 2i 2.41 .
10 Co 2i 16 Co 2i 2.41 .
10 Co 2i 17 Zr 2i 2.76 .
10 Co 2i 18 Zr 2i 2.90 .
11 Co 2i 12 Co 2i 2.58 .
11 Co 2i 13 Co 2i 2.49 .
11 Co 2i 14 Co 2i 2.51 .
11 Co 2i 15 Co 2i 2.43 .
11 Co 2i 16 Co 2i 4.19 .
11 Co 2i 17 Zr 2i 2.90 .
11 Co 2i 18 Zr 2i 3.08 .
12 Co 2i 13 Co 2i 2.51 .
12 Co 2i 14 Co 2i 2.49 .
12 Co 2i 15 Co 2i 4.19 .
12 Co 2i 16 Co 2i 2.43 .
12 Co 2i 17 Zr 2i 3.08 .
12 Co 2i 18 Zr 2i 2.90 .
13 Co 2i 14 Co 2i 2.47 .
13 Co 2i 15 Co 2i 2.51 .
13 Co 2i 16 Co 2i 3.68 .
13 Co 2i 17 Zr 2i 3.24 .
13 Co 2i 18 Zr 2i 3.19 .
14 Co 2i 15 Co 2i 3.68 .
14 Co 2i 16 Co 2i 2.51 .
14 Co 2i 17 Zr 2i 3.19 .
14 Co 2i 18 Zr 2i 3.24 .
15 Co 2i 16 Co 2i 2.46 .
15 Co 2i 17 Zr 2i 2.72 .
15 Co 2i 18 Zr 2i 4.09 .
16 Co 2i 17 Zr 2i 4.09 .
16 Co 2i 18 Zr 2i 2.72 .
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.)
Export data (under construction)
  • csv
  • json
  • yaml
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

You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: