Material:

Zr2Co8N3

ID:

MMD-682

Explore database:

Compounds with the same formula: Zr2Co8N3 (1 entry 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

monoclinic

Space group number

5

Hermann-Mauguin

C2

Hall

C 2y

Point group

2

Structure data:

Normalized formula

Zr2Co8N3

The number of formula units per unit cell

2

The total number of atoms per unit cell

26

The number of inequivalent sites per unit cell

7

Structure search

AGA search

Lattice parameters:

a (Å)

13.2058

b (Å)

5.3450

c (Å)

4.3960

α (deg.)

90.000

β (deg.)

107.668

γ (deg.)

90.000

Volume (Å3)

295.655

Density (g/cm3)

7.817

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-299.5 meV/atom

Formation energy above hull

143.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2Co8N3

1 entry 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

17.47 μB/cell

Averaged magnetic moment

0.67 μB/atom

Magnetic polarization, Js = μ0Ms

0.69 T (= 549.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.06 MJ/m3 (= 0.11 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.20 MJ/m3 (= -0.38 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.27 MJ/m3 (= -0.49 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.40

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4c 0.195740 0.329080 0.204650 0.05 . .
2 N 4c 0.804260 0.329080 0.795350 0.05 . .
3 N 4c 0.695740 0.829080 0.204650 0.05 . .
4 N 4c 0.304260 0.829080 0.795350 0.05 . .
5 N 2b 0.000000 0.629180 0.500000 0.05 . .
6 N 2b 0.500000 0.129180 0.500000 0.05 . .
7 Co 4c 0.548210 0.392530 0.291910 1.15 . .
8 Co 4c 0.451790 0.392530 0.708090 1.15 . .
9 Co 4c 0.048210 0.892530 0.291910 1.15 . .
10 Co 4c 0.951790 0.892530 0.708090 1.15 . .
11 Co 4c 0.893700 0.149800 0.129700 1.13 . .
12 Co 4c 0.106300 0.149800 0.870300 1.13 . .
13 Co 4c 0.393700 0.649800 0.129700 1.13 . .
14 Co 4c 0.606300 0.649800 0.870300 1.13 . .
15 Co 4c 0.776580 0.045620 0.522650 1.06 . .
16 Co 4c 0.223420 0.045620 0.477350 1.06 . .
17 Co 4c 0.276580 0.545620 0.522650 1.06 . .
18 Co 4c 0.723420 0.545620 0.477350 1.06 . .
19 Co 4c 0.927570 0.371080 0.652430 1.09 . .
20 Co 4c 0.072430 0.371080 0.347570 1.09 . .
21 Co 4c 0.427570 0.871080 0.652430 1.09 . .
22 Co 4c 0.572430 0.871080 0.347570 1.09 . .
23 Zr 4c 0.345080 0.168870 0.101440 -0.07 . .
24 Zr 4c 0.654920 0.168870 0.898560 -0.07 . .
25 Zr 4c 0.845080 0.668870 0.101440 -0.07 . .
26 Zr 4c 0.154920 0.668870 0.898560 -0.07 . .
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 4c 2 N 4c 4.93 .
1 N 4c 3 N 4c 7.12 .
1 N 4c 4 N 4c 3.70 .
1 N 4c 5 N 2b 3.60 .
1 N 4c 6 N 2b 3.98 .
1 N 4c 7 Co 4c 4.57 .
1 N 4c 8 Co 4c 3.45 .
1 N 4c 9 Co 4c 3.14 .
1 N 4c 10 Co 4c 4.04 .
1 N 4c 11 Co 4c 4.02 .
1 N 4c 12 Co 4c 1.85 .
1 N 4c 13 Co 4c 3.23 .
1 N 4c 14 Co 4c 5.59 .
1 N 4c 15 Co 4c 5.64 .
1 N 4c 16 Co 4c 1.90 .
1 N 4c 17 Co 4c 1.88 .
1 N 4c 18 Co 4c 6.19 .
1 N 4c 19 Co 4c 3.64 .
1 N 4c 20 Co 4c 1.93 .
1 N 4c 21 Co 4c 3.95 .
1 N 4c 22 Co 4c 5.41 .
1 N 4c 23 Zr 4c 2.32 .
1 N 4c 24 Zr 4c 5.96 .
1 N 4c 25 Zr 4c 4.87 .
1 N 4c 26 Zr 4c 2.23 .
2 N 4c 3 N 4c 3.70 .
2 N 4c 4 N 4c 7.12 .
2 N 4c 5 N 2b 3.60 .
2 N 4c 6 N 2b 3.98 .
2 N 4c 7 Co 4c 3.45 .
2 N 4c 8 Co 4c 4.57 .
2 N 4c 9 Co 4c 4.04 .
2 N 4c 10 Co 4c 3.14 .
2 N 4c 11 Co 4c 1.85 .
2 N 4c 12 Co 4c 4.02 .
2 N 4c 13 Co 4c 5.59 .
2 N 4c 14 Co 4c 3.23 .
2 N 4c 15 Co 4c 1.90 .
2 N 4c 16 Co 4c 5.64 .
2 N 4c 17 Co 4c 6.19 .
2 N 4c 18 Co 4c 1.88 .
2 N 4c 19 Co 4c 1.93 .
2 N 4c 20 Co 4c 3.64 .
2 N 4c 21 Co 4c 5.41 .
2 N 4c 22 Co 4c 3.95 .
2 N 4c 23 Zr 4c 5.96 .
2 N 4c 24 Zr 4c 2.32 .
2 N 4c 25 Zr 4c 2.23 .
2 N 4c 26 Zr 4c 4.87 .
3 N 4c 4 N 4c 4.93 .
3 N 4c 5 N 2b 3.98 .
3 N 4c 6 N 2b 3.60 .
3 N 4c 7 Co 4c 3.14 .
3 N 4c 8 Co 4c 4.04 .
3 N 4c 9 Co 4c 4.57 .
3 N 4c 10 Co 4c 3.45 .
3 N 4c 11 Co 4c 3.23 .
3 N 4c 12 Co 4c 5.59 .
3 N 4c 13 Co 4c 4.02 .
3 N 4c 14 Co 4c 1.85 .
3 N 4c 15 Co 4c 1.88 .
3 N 4c 16 Co 4c 6.19 .
3 N 4c 17 Co 4c 5.64 .
3 N 4c 18 Co 4c 1.90 .
3 N 4c 19 Co 4c 3.95 .
3 N 4c 20 Co 4c 5.41 .
3 N 4c 21 Co 4c 3.64 .
3 N 4c 22 Co 4c 1.93 .
3 N 4c 23 Zr 4c 4.87 .
3 N 4c 24 Zr 4c 2.23 .
3 N 4c 25 Zr 4c 2.32 .
3 N 4c 26 Zr 4c 5.96 .
4 N 4c 5 N 2b 3.98 .
4 N 4c 6 N 2b 3.60 .
4 N 4c 7 Co 4c 4.04 .
4 N 4c 8 Co 4c 3.14 .
4 N 4c 9 Co 4c 3.45 .
4 N 4c 10 Co 4c 4.57 .
4 N 4c 11 Co 4c 5.59 .
4 N 4c 12 Co 4c 3.23 .
4 N 4c 13 Co 4c 1.85 .
4 N 4c 14 Co 4c 4.02 .
4 N 4c 15 Co 4c 6.19 .
4 N 4c 16 Co 4c 1.88 .
4 N 4c 17 Co 4c 1.90 .
4 N 4c 18 Co 4c 5.64 .
4 N 4c 19 Co 4c 5.41 .
4 N 4c 20 Co 4c 3.95 .
4 N 4c 21 Co 4c 1.93 .
4 N 4c 22 Co 4c 3.64 .
4 N 4c 23 Zr 4c 2.23 .
4 N 4c 24 Zr 4c 4.87 .
4 N 4c 25 Zr 4c 5.96 .
4 N 4c 26 Zr 4c 2.32 .
5 N 2b 6 N 2b 7.12 .
5 N 2b 7 Co 4c 5.89 .
5 N 2b 8 Co 4c 5.89 .
5 N 2b 9 Co 4c 1.89 .
5 N 2b 10 Co 4c 1.89 .
5 N 2b 11 Co 4c 3.13 .
5 N 2b 12 Co 4c 3.13 .
5 N 2b 13 Co 4c 5.10 .
5 N 2b 14 Co 4c 5.10 .
5 N 2b 15 Co 4c 3.72 .
5 N 2b 16 Co 4c 3.72 .
5 N 2b 17 Co 4c 3.65 .
5 N 2b 18 Co 4c 3.65 .
5 N 2b 19 Co 4c 1.91 .
5 N 2b 20 Co 4c 1.91 .
5 N 2b 21 Co 4c 5.63 .
5 N 2b 22 Co 4c 5.63 .
5 N 2b 23 Zr 4c 5.15 .
5 N 2b 24 Zr 4c 5.15 .
5 N 2b 25 Zr 4c 2.26 .
5 N 2b 26 Zr 4c 2.26 .
6 N 2b 7 Co 4c 1.89 .
6 N 2b 8 Co 4c 1.89 .
6 N 2b 9 Co 4c 5.89 .
6 N 2b 10 Co 4c 5.89 .
6 N 2b 11 Co 4c 5.10 .
6 N 2b 12 Co 4c 5.10 .
6 N 2b 13 Co 4c 3.13 .
6 N 2b 14 Co 4c 3.13 .
6 N 2b 15 Co 4c 3.65 .
6 N 2b 16 Co 4c 3.65 .
6 N 2b 17 Co 4c 3.72 .
6 N 2b 18 Co 4c 3.72 .
6 N 2b 19 Co 4c 5.63 .
6 N 2b 20 Co 4c 5.63 .
6 N 2b 21 Co 4c 1.91 .
6 N 2b 22 Co 4c 1.91 .
6 N 2b 23 Zr 4c 2.26 .
6 N 2b 24 Zr 4c 2.26 .
6 N 2b 25 Zr 4c 5.15 .
6 N 2b 26 Zr 4c 5.15 .
7 Co 4c 8 Co 4c 2.49 .
7 Co 4c 9 Co 4c 7.12 .
7 Co 4c 10 Co 4c 5.74 .
7 Co 4c 11 Co 4c 5.00 .
7 Co 4c 12 Co 4c 5.71 .
7 Co 4c 13 Co 4c 2.38 .
7 Co 4c 14 Co 4c 2.60 .
7 Co 4c 15 Co 4c 3.42 .
7 Co 4c 16 Co 4c 4.96 .
7 Co 4c 17 Co 4c 4.10 .
7 Co 4c 18 Co 4c 2.35 .
7 Co 4c 19 Co 4c 4.78 .
7 Co 4c 20 Co 4c 6.36 .
7 Co 4c 21 Co 4c 3.62 .
7 Co 4c 22 Co 4c 2.58 .
7 Co 4c 23 Zr 4c 2.82 .
7 Co 4c 24 Zr 4c 2.81 .
7 Co 4c 25 Zr 4c 4.50 .
7 Co 4c 26 Zr 4c 5.17 .
8 Co 4c 9 Co 4c 5.74 .
8 Co 4c 10 Co 4c 7.12 .
8 Co 4c 11 Co 4c 5.71 .
8 Co 4c 12 Co 4c 5.00 .
8 Co 4c 13 Co 4c 2.60 .
8 Co 4c 14 Co 4c 2.38 .
8 Co 4c 15 Co 4c 4.96 .
8 Co 4c 16 Co 4c 3.42 .
8 Co 4c 17 Co 4c 2.35 .
8 Co 4c 18 Co 4c 4.10 .
8 Co 4c 19 Co 4c 6.36 .
8 Co 4c 20 Co 4c 4.78 .
8 Co 4c 21 Co 4c 2.58 .
8 Co 4c 22 Co 4c 3.62 .
8 Co 4c 23 Zr 4c 2.81 .
8 Co 4c 24 Zr 4c 2.82 .
8 Co 4c 25 Zr 4c 5.17 .
8 Co 4c 26 Zr 4c 4.50 .
9 Co 4c 10 Co 4c 2.49 .
9 Co 4c 11 Co 4c 2.38 .
9 Co 4c 12 Co 4c 2.60 .
9 Co 4c 13 Co 4c 5.00 .
9 Co 4c 14 Co 4c 5.71 .
9 Co 4c 15 Co 4c 4.10 .
9 Co 4c 16 Co 4c 2.35 .
9 Co 4c 17 Co 4c 3.42 .
9 Co 4c 18 Co 4c 4.96 .
9 Co 4c 19 Co 4c 3.62 .
9 Co 4c 20 Co 4c 2.58 .
9 Co 4c 21 Co 4c 4.78 .
9 Co 4c 22 Co 4c 6.36 .
9 Co 4c 23 Zr 4c 4.50 .
9 Co 4c 24 Zr 4c 5.17 .
9 Co 4c 25 Zr 4c 2.82 .
9 Co 4c 26 Zr 4c 2.81 .
10 Co 4c 11 Co 4c 2.60 .
10 Co 4c 12 Co 4c 2.38 .
10 Co 4c 13 Co 4c 5.71 .
10 Co 4c 14 Co 4c 5.00 .
10 Co 4c 15 Co 4c 2.35 .
10 Co 4c 16 Co 4c 4.10 .
10 Co 4c 17 Co 4c 4.96 .
10 Co 4c 18 Co 4c 3.42 .
10 Co 4c 19 Co 4c 2.58 .
10 Co 4c 20 Co 4c 3.62 .
10 Co 4c 21 Co 4c 6.36 .
10 Co 4c 22 Co 4c 4.78 .
10 Co 4c 23 Zr 4c 5.17 .
10 Co 4c 24 Zr 4c 4.50 .
10 Co 4c 25 Zr 4c 2.81 .
10 Co 4c 26 Zr 4c 2.82 .
11 Co 4c 12 Co 4c 3.34 .
11 Co 4c 13 Co 4c 7.12 .
11 Co 4c 14 Co 4c 4.50 .
11 Co 4c 15 Co 4c 2.70 .
11 Co 4c 16 Co 4c 4.19 .
11 Co 4c 17 Co 4c 5.27 .
11 Co 4c 18 Co 4c 3.72 .
11 Co 4c 19 Co 4c 2.50 .
11 Co 4c 20 Co 4c 2.55 .
11 Co 4c 21 Co 4c 6.06 .
11 Co 4c 22 Co 4c 4.82 .
11 Co 4c 23 Zr 4c 6.00 .
11 Co 4c 24 Zr 4c 3.01 .
11 Co 4c 25 Zr 4c 2.64 .
11 Co 4c 26 Zr 4c 4.65 .
12 Co 4c 13 Co 4c 4.50 .
12 Co 4c 14 Co 4c 7.12 .
12 Co 4c 15 Co 4c 4.19 .
12 Co 4c 16 Co 4c 2.70 .
12 Co 4c 17 Co 4c 3.72 .
12 Co 4c 18 Co 4c 5.27 .
12 Co 4c 19 Co 4c 2.55 .
12 Co 4c 20 Co 4c 2.50 .
12 Co 4c 21 Co 4c 4.82 .
12 Co 4c 22 Co 4c 6.06 .
12 Co 4c 23 Zr 4c 3.01 .
12 Co 4c 24 Zr 4c 6.00 .
12 Co 4c 25 Zr 4c 4.65 .
12 Co 4c 26 Zr 4c 2.64 .
13 Co 4c 14 Co 4c 3.34 .
13 Co 4c 15 Co 4c 5.27 .
13 Co 4c 16 Co 4c 3.72 .
13 Co 4c 17 Co 4c 2.70 .
13 Co 4c 18 Co 4c 4.19 .
13 Co 4c 19 Co 4c 6.06 .
13 Co 4c 20 Co 4c 4.82 .
13 Co 4c 21 Co 4c 2.50 .
13 Co 4c 22 Co 4c 2.55 .
13 Co 4c 23 Zr 4c 2.64 .
13 Co 4c 24 Zr 4c 4.65 .
13 Co 4c 25 Zr 4c 6.00 .
13 Co 4c 26 Zr 4c 3.01 .
14 Co 4c 15 Co 4c 3.72 .
14 Co 4c 16 Co 4c 5.27 .
14 Co 4c 17 Co 4c 4.19 .
14 Co 4c 18 Co 4c 2.70 .
14 Co 4c 19 Co 4c 4.82 .
14 Co 4c 20 Co 4c 6.06 .
14 Co 4c 21 Co 4c 2.55 .
14 Co 4c 22 Co 4c 2.50 .
14 Co 4c 23 Zr 4c 4.65 .
14 Co 4c 24 Zr 4c 2.64 .
14 Co 4c 25 Zr 4c 3.01 .
14 Co 4c 26 Zr 4c 6.00 .
15 Co 4c 16 Co 4c 5.96 .
15 Co 4c 17 Co 4c 7.12 .
15 Co 4c 18 Co 4c 2.75 .
15 Co 4c 19 Co 4c 2.58 .
15 Co 4c 20 Co 4c 4.55 .
15 Co 4c 21 Co 4c 4.90 .
15 Co 4c 22 Co 4c 2.73 .
15 Co 4c 23 Zr 4c 5.47 .
15 Co 4c 24 Zr 4c 2.71 .
15 Co 4c 25 Zr 4c 3.05 .
15 Co 4c 26 Zr 4c 5.17 .
16 Co 4c 17 Co 4c 2.75 .
16 Co 4c 18 Co 4c 7.12 .
16 Co 4c 19 Co 4c 4.55 .
16 Co 4c 20 Co 4c 2.58 .
16 Co 4c 21 Co 4c 2.73 .
16 Co 4c 22 Co 4c 4.90 .
16 Co 4c 23 Zr 4c 2.71 .
16 Co 4c 24 Zr 4c 5.47 .
16 Co 4c 25 Zr 4c 5.17 .
16 Co 4c 26 Zr 4c 3.05 .
17 Co 4c 18 Co 4c 5.96 .
17 Co 4c 19 Co 4c 4.90 .
17 Co 4c 20 Co 4c 2.73 .
17 Co 4c 21 Co 4c 2.58 .
17 Co 4c 22 Co 4c 4.55 .
17 Co 4c 23 Zr 4c 3.05 .
17 Co 4c 24 Zr 4c 5.17 .
17 Co 4c 25 Zr 4c 5.47 .
17 Co 4c 26 Zr 4c 2.71 .
18 Co 4c 19 Co 4c 2.73 .
18 Co 4c 20 Co 4c 4.90 .
18 Co 4c 21 Co 4c 4.55 .
18 Co 4c 22 Co 4c 2.58 .
18 Co 4c 23 Zr 4c 5.17 .
18 Co 4c 24 Zr 4c 3.05 .
18 Co 4c 25 Zr 4c 2.71 .
18 Co 4c 26 Zr 4c 5.47 .
19 Co 4c 20 Co 4c 2.65 .
19 Co 4c 21 Co 4c 7.12 .
19 Co 4c 22 Co 4c 5.21 .
19 Co 4c 23 Zr 4c 5.37 .
19 Co 4c 24 Zr 4c 4.20 .
19 Co 4c 25 Zr 4c 2.83 .
19 Co 4c 26 Zr 4c 3.28 .
20 Co 4c 21 Co 4c 5.21 .
20 Co 4c 22 Co 4c 7.12 .
20 Co 4c 23 Zr 4c 4.20 .
20 Co 4c 24 Zr 4c 5.37 .
20 Co 4c 25 Zr 4c 3.28 .
20 Co 4c 26 Zr 4c 2.83 .
21 Co 4c 22 Co 4c 2.65 .
21 Co 4c 23 Zr 4c 2.83 .
21 Co 4c 24 Zr 4c 3.28 .
21 Co 4c 25 Zr 4c 5.37 .
21 Co 4c 26 Zr 4c 4.20 .
22 Co 4c 23 Zr 4c 3.28 .
22 Co 4c 24 Zr 4c 2.83 .
22 Co 4c 25 Zr 4c 4.20 .
22 Co 4c 26 Zr 4c 5.37 .
23 Zr 4c 24 Zr 4c 4.44 .
23 Zr 4c 25 Zr 4c 7.12 .
23 Zr 4c 26 Zr 4c 3.59 .
24 Zr 4c 25 Zr 4c 3.59 .
24 Zr 4c 26 Zr 4c 7.12 .
25 Zr 4c 26 Zr 4c 4.44 .
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) = (4, 10, 12) 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: