Material:

ZrCo5N

ID:

MMD-672

Explore database:

Compounds with the same formula: ZrCo5N (3 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

46

Hermann-Mauguin

Ima2

Hall

I 2 -2a

Point group

mm2

Structure data:

Normalized formula

ZrCo5N

The number of formula units per unit cell

4

The total number of atoms per unit cell

28

The number of inequivalent sites per unit cell

7

Structure search

AGA search

Lattice parameters:

a (Å)

4.4590

b (Å)

6.6882

c (Å)

10.8706

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

324.190

Density (g/cm3)

8.193

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-249.2 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: ZrCo5N

3 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

29.33 μB/cell

Averaged magnetic moment

1.05 μB/atom

Magnetic polarization, Js = μ0Ms

1.05 T (= 835.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.30 MJ/m3 (= 2.62 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.24 MJ/m3 (= -0.48 meV/cell)

Magnetic anisotropy constant, Kb-a

-1.53 MJ/m3 (= -3.10 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.22

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4b 0.250000 0.345800 0.977870 0.08 . .
2 N 4b 0.750000 0.654200 0.977870 0.08 . .
3 N 4b 0.750000 0.845800 0.477870 0.08 . .
4 N 4b 0.250000 0.154200 0.477870 0.08 . .
5 Co 4b 0.250000 0.092950 0.654160 1.51 . .
6 Co 4b 0.750000 0.907050 0.654160 1.51 . .
7 Co 4b 0.750000 0.592950 0.154160 1.51 . .
8 Co 4b 0.250000 0.407050 0.154160 1.51 . .
9 Co 4a 0.000000 0.000000 0.838760 1.43 . .
10 Co 4a 0.500000 0.000000 0.838760 1.43 . .
11 Co 4a 0.500000 0.500000 0.338760 1.43 . .
12 Co 4a 0.000000 0.500000 0.338760 1.43 . .
13 Co 4b 0.250000 0.367130 0.797290 1.57 . .
14 Co 4b 0.750000 0.632870 0.797290 1.57 . .
15 Co 4b 0.750000 0.867130 0.297290 1.57 . .
16 Co 4b 0.250000 0.132870 0.297290 1.57 . .
17 Co 4b 0.250000 0.783080 0.210310 1.58 . .
18 Co 4b 0.750000 0.216920 0.210310 1.58 . .
19 Co 4b 0.750000 0.283080 0.710310 1.58 . .
20 Co 4b 0.250000 0.716920 0.710310 1.58 . .
21 Co 4b 0.250000 0.415720 0.562870 1.48 . .
22 Co 4b 0.750000 0.584280 0.562870 1.48 . .
23 Co 4b 0.750000 0.915720 0.062870 1.48 . .
24 Co 4b 0.250000 0.084280 0.062870 1.48 . .
25 Zr 4b 0.250000 0.815360 0.468450 -0.10 . .
26 Zr 4b 0.750000 0.184640 0.468450 -0.10 . .
27 Zr 4b 0.750000 0.315360 0.968450 -0.10 . .
28 Zr 4b 0.250000 0.684640 0.968450 -0.10 . .
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 4b 2 N 4b 3.04 .
1 N 4b 3 N 4b 6.76 .
1 N 4b 4 N 4b 5.58 .
1 N 4b 5 Co 4b 3.90 .
1 N 4b 6 Co 4b 5.10 .
1 N 4b 7 Co 4b 3.37 .
1 N 4b 8 Co 4b 1.96 .
1 N 4b 9 Co 4a 2.98 .
1 N 4b 10 Co 4a 2.98 .
1 N 4b 11 Co 4a 4.21 .
1 N 4b 12 Co 4a 4.21 .
1 N 4b 13 Co 4b 1.97 .
1 N 4b 14 Co 4b 3.54 .
1 N 4b 15 Co 4b 5.22 .
1 N 4b 16 Co 4b 3.75 .
1 N 4b 17 Co 4b 3.86 .
1 N 4b 18 Co 4b 3.48 .
1 N 4b 19 Co 4b 3.69 .
1 N 4b 20 Co 4b 3.82 .
1 N 4b 21 Co 4b 4.54 .
1 N 4b 22 Co 4b 5.28 .
1 N 4b 23 Co 4b 3.75 .
1 N 4b 24 Co 4b 1.98 .
1 N 4b 25 Zr 4b 6.19 .
1 N 4b 26 Zr 4b 5.88 .
1 N 4b 27 Zr 4b 2.24 .
1 N 4b 28 Zr 4b 2.27 .
2 N 4b 3 N 4b 5.58 .
2 N 4b 4 N 4b 6.76 .
2 N 4b 5 Co 4b 5.10 .
2 N 4b 6 Co 4b 3.90 .
2 N 4b 7 Co 4b 1.96 .
2 N 4b 8 Co 4b 3.37 .
2 N 4b 9 Co 4a 2.98 .
2 N 4b 10 Co 4a 2.98 .
2 N 4b 11 Co 4a 4.21 .
2 N 4b 12 Co 4a 4.21 .
2 N 4b 13 Co 4b 3.54 .
2 N 4b 14 Co 4b 1.97 .
2 N 4b 15 Co 4b 3.75 .
2 N 4b 16 Co 4b 5.22 .
2 N 4b 17 Co 4b 3.48 .
2 N 4b 18 Co 4b 3.86 .
2 N 4b 19 Co 4b 3.82 .
2 N 4b 20 Co 4b 3.69 .
2 N 4b 21 Co 4b 5.28 .
2 N 4b 22 Co 4b 4.54 .
2 N 4b 23 Co 4b 1.98 .
2 N 4b 24 Co 4b 3.75 .
2 N 4b 25 Zr 4b 5.88 .
2 N 4b 26 Zr 4b 6.19 .
2 N 4b 27 Zr 4b 2.27 .
2 N 4b 28 Zr 4b 2.24 .
3 N 4b 4 N 4b 3.04 .
3 N 4b 5 Co 4b 3.37 .
3 N 4b 6 Co 4b 1.96 .
3 N 4b 7 Co 4b 3.90 .
3 N 4b 8 Co 4b 5.10 .
3 N 4b 9 Co 4a 4.21 .
3 N 4b 10 Co 4a 4.21 .
3 N 4b 11 Co 4a 2.98 .
3 N 4b 12 Co 4a 2.98 .
3 N 4b 13 Co 4b 5.22 .
3 N 4b 14 Co 4b 3.75 .
3 N 4b 15 Co 4b 1.97 .
3 N 4b 16 Co 4b 3.54 .
3 N 4b 17 Co 4b 3.69 .
3 N 4b 18 Co 4b 3.82 .
3 N 4b 19 Co 4b 3.86 .
3 N 4b 20 Co 4b 3.48 .
3 N 4b 21 Co 4b 3.75 .
3 N 4b 22 Co 4b 1.98 .
3 N 4b 23 Co 4b 4.54 .
3 N 4b 24 Co 4b 5.28 .
3 N 4b 25 Zr 4b 2.24 .
3 N 4b 26 Zr 4b 2.27 .
3 N 4b 27 Zr 4b 6.19 .
3 N 4b 28 Zr 4b 5.88 .
4 N 4b 5 Co 4b 1.96 .
4 N 4b 6 Co 4b 3.37 .
4 N 4b 7 Co 4b 5.10 .
4 N 4b 8 Co 4b 3.90 .
4 N 4b 9 Co 4a 4.21 .
4 N 4b 10 Co 4a 4.21 .
4 N 4b 11 Co 4a 2.98 .
4 N 4b 12 Co 4a 2.98 .
4 N 4b 13 Co 4b 3.75 .
4 N 4b 14 Co 4b 5.22 .
4 N 4b 15 Co 4b 3.54 .
4 N 4b 16 Co 4b 1.97 .
4 N 4b 17 Co 4b 3.82 .
4 N 4b 18 Co 4b 3.69 .
4 N 4b 19 Co 4b 3.48 .
4 N 4b 20 Co 4b 3.86 .
4 N 4b 21 Co 4b 1.98 .
4 N 4b 22 Co 4b 3.75 .
4 N 4b 23 Co 4b 5.28 .
4 N 4b 24 Co 4b 4.54 .
4 N 4b 25 Zr 4b 2.27 .
4 N 4b 26 Zr 4b 2.24 .
4 N 4b 27 Zr 4b 5.88 .
4 N 4b 28 Zr 4b 6.19 .
5 Co 4b 6 Co 4b 2.55 .
5 Co 4b 7 Co 4b 6.76 .
5 Co 4b 8 Co 4b 5.83 .
5 Co 4b 9 Co 4a 2.38 .
5 Co 4b 10 Co 4a 2.38 .
5 Co 4b 11 Co 4a 4.52 .
5 Co 4b 12 Co 4a 4.52 .
5 Co 4b 13 Co 4b 2.40 .
5 Co 4b 14 Co 4b 4.11 .
5 Co 4b 15 Co 4b 4.72 .
5 Co 4b 16 Co 4b 3.89 .
5 Co 4b 17 Co 4b 5.25 .
5 Co 4b 18 Co 4b 5.38 .
5 Co 4b 19 Co 4b 2.64 .
5 Co 4b 20 Co 4b 2.59 .
5 Co 4b 21 Co 4b 2.38 .
5 Co 4b 22 Co 4b 4.09 .
5 Co 4b 23 Co 4b 5.11 .
5 Co 4b 24 Co 4b 4.44 .
5 Co 4b 25 Zr 4b 2.74 .
5 Co 4b 26 Zr 4b 3.07 .
5 Co 4b 27 Zr 4b 4.34 .
5 Co 4b 28 Zr 4b 4.37 .
6 Co 4b 7 Co 4b 5.83 .
6 Co 4b 8 Co 4b 6.76 .
6 Co 4b 9 Co 4a 2.38 .
6 Co 4b 10 Co 4a 2.38 .
6 Co 4b 11 Co 4a 4.52 .
6 Co 4b 12 Co 4a 4.52 .
6 Co 4b 13 Co 4b 4.11 .
6 Co 4b 14 Co 4b 2.40 .
6 Co 4b 15 Co 4b 3.89 .
6 Co 4b 16 Co 4b 4.72 .
6 Co 4b 17 Co 4b 5.38 .
6 Co 4b 18 Co 4b 5.25 .
6 Co 4b 19 Co 4b 2.59 .
6 Co 4b 20 Co 4b 2.64 .
6 Co 4b 21 Co 4b 4.09 .
6 Co 4b 22 Co 4b 2.38 .
6 Co 4b 23 Co 4b 4.44 .
6 Co 4b 24 Co 4b 5.11 .
6 Co 4b 25 Zr 4b 3.07 .
6 Co 4b 26 Zr 4b 2.74 .
6 Co 4b 27 Zr 4b 4.37 .
6 Co 4b 28 Zr 4b 4.34 .
7 Co 4b 8 Co 4b 2.55 .
7 Co 4b 9 Co 4a 4.52 .
7 Co 4b 10 Co 4a 4.52 .
7 Co 4b 11 Co 4a 2.38 .
7 Co 4b 12 Co 4a 2.38 .
7 Co 4b 13 Co 4b 4.72 .
7 Co 4b 14 Co 4b 3.89 .
7 Co 4b 15 Co 4b 2.40 .
7 Co 4b 16 Co 4b 4.11 .
7 Co 4b 17 Co 4b 2.64 .
7 Co 4b 18 Co 4b 2.59 .
7 Co 4b 19 Co 4b 5.25 .
7 Co 4b 20 Co 4b 5.38 .
7 Co 4b 21 Co 4b 5.11 .
7 Co 4b 22 Co 4b 4.44 .
7 Co 4b 23 Co 4b 2.38 .
7 Co 4b 24 Co 4b 4.09 .
7 Co 4b 25 Zr 4b 4.34 .
7 Co 4b 26 Zr 4b 4.37 .
7 Co 4b 27 Zr 4b 2.74 .
7 Co 4b 28 Zr 4b 3.07 .
8 Co 4b 9 Co 4a 4.52 .
8 Co 4b 10 Co 4a 4.52 .
8 Co 4b 11 Co 4a 2.38 .
8 Co 4b 12 Co 4a 2.38 .
8 Co 4b 13 Co 4b 3.89 .
8 Co 4b 14 Co 4b 4.72 .
8 Co 4b 15 Co 4b 4.11 .
8 Co 4b 16 Co 4b 2.40 .
8 Co 4b 17 Co 4b 2.59 .
8 Co 4b 18 Co 4b 2.64 .
8 Co 4b 19 Co 4b 5.38 .
8 Co 4b 20 Co 4b 5.25 .
8 Co 4b 21 Co 4b 4.44 .
8 Co 4b 22 Co 4b 5.11 .
8 Co 4b 23 Co 4b 4.09 .
8 Co 4b 24 Co 4b 2.38 .
8 Co 4b 25 Zr 4b 4.37 .
8 Co 4b 26 Zr 4b 4.34 .
8 Co 4b 27 Zr 4b 3.07 .
8 Co 4b 28 Zr 4b 2.74 .
9 Co 4a 10 Co 4a 2.23 .
9 Co 4a 11 Co 4a 6.76 .
9 Co 4a 12 Co 4a 6.38 .
9 Co 4a 13 Co 4b 2.73 .
9 Co 4a 14 Co 4b 2.73 .
9 Co 4a 15 Co 4b 5.18 .
9 Co 4a 16 Co 4b 5.18 .
9 Co 4a 17 Co 4b 4.43 .
9 Co 4a 18 Co 4b 4.43 .
9 Co 4a 19 Co 4b 2.60 .
9 Co 4a 20 Co 4b 2.60 .
9 Co 4a 21 Co 4b 4.24 .
9 Co 4a 22 Co 4b 4.24 .
9 Co 4a 23 Co 4b 2.74 .
9 Co 4a 24 Co 4b 2.74 .
9 Co 4a 25 Zr 4b 4.36 .
9 Co 4a 26 Zr 4b 4.36 .
9 Co 4a 27 Zr 4b 2.77 .
9 Co 4a 28 Zr 4b 2.77 .
10 Co 4a 11 Co 4a 6.38 .
10 Co 4a 12 Co 4a 6.76 .
10 Co 4a 13 Co 4b 2.73 .
10 Co 4a 14 Co 4b 2.73 .
10 Co 4a 15 Co 4b 5.18 .
10 Co 4a 16 Co 4b 5.18 .
10 Co 4a 17 Co 4b 4.43 .
10 Co 4a 18 Co 4b 4.43 .
10 Co 4a 19 Co 4b 2.60 .
10 Co 4a 20 Co 4b 2.60 .
10 Co 4a 21 Co 4b 4.24 .
10 Co 4a 22 Co 4b 4.24 .
10 Co 4a 23 Co 4b 2.74 .
10 Co 4a 24 Co 4b 2.74 .
10 Co 4a 25 Zr 4b 4.36 .
10 Co 4a 26 Zr 4b 4.36 .
10 Co 4a 27 Zr 4b 2.77 .
10 Co 4a 28 Zr 4b 2.77 .
11 Co 4a 12 Co 4a 2.23 .
11 Co 4a 13 Co 4b 5.18 .
11 Co 4a 14 Co 4b 5.18 .
11 Co 4a 15 Co 4b 2.73 .
11 Co 4a 16 Co 4b 2.73 .
11 Co 4a 17 Co 4b 2.60 .
11 Co 4a 18 Co 4b 2.60 .
11 Co 4a 19 Co 4b 4.43 .
11 Co 4a 20 Co 4b 4.43 .
11 Co 4a 21 Co 4b 2.74 .
11 Co 4a 22 Co 4b 2.74 .
11 Co 4a 23 Co 4b 4.24 .
11 Co 4a 24 Co 4b 4.24 .
11 Co 4a 25 Zr 4b 2.77 .
11 Co 4a 26 Zr 4b 2.77 .
11 Co 4a 27 Zr 4b 4.36 .
11 Co 4a 28 Zr 4b 4.36 .
12 Co 4a 13 Co 4b 5.18 .
12 Co 4a 14 Co 4b 5.18 .
12 Co 4a 15 Co 4b 2.73 .
12 Co 4a 16 Co 4b 2.73 .
12 Co 4a 17 Co 4b 2.60 .
12 Co 4a 18 Co 4b 2.60 .
12 Co 4a 19 Co 4b 4.43 .
12 Co 4a 20 Co 4b 4.43 .
12 Co 4a 21 Co 4b 2.74 .
12 Co 4a 22 Co 4b 2.74 .
12 Co 4a 23 Co 4b 4.24 .
12 Co 4a 24 Co 4b 4.24 .
12 Co 4a 25 Zr 4b 2.77 .
12 Co 4a 26 Zr 4b 2.77 .
12 Co 4a 27 Zr 4b 4.36 .
12 Co 4a 28 Zr 4b 4.36 .
13 Co 4b 14 Co 4b 2.85 .
13 Co 4b 15 Co 4b 6.76 .
13 Co 4b 16 Co 4b 5.66 .
13 Co 4b 17 Co 4b 5.28 .
13 Co 4b 18 Co 4b 5.11 .
13 Co 4b 19 Co 4b 2.49 .
13 Co 4b 20 Co 4b 2.52 .
13 Co 4b 21 Co 4b 2.57 .
13 Co 4b 22 Co 4b 3.68 .
13 Co 4b 23 Co 4b 4.74 .
13 Co 4b 24 Co 4b 3.45 .
13 Co 4b 25 Zr 4b 4.67 .
13 Co 4b 26 Zr 4b 4.39 .
13 Co 4b 27 Zr 4b 2.92 .
13 Co 4b 28 Zr 4b 2.82 .
14 Co 4b 15 Co 4b 5.66 .
14 Co 4b 16 Co 4b 6.76 .
14 Co 4b 17 Co 4b 5.11 .
14 Co 4b 18 Co 4b 5.28 .
14 Co 4b 19 Co 4b 2.52 .
14 Co 4b 20 Co 4b 2.49 .
14 Co 4b 21 Co 4b 3.68 .
14 Co 4b 22 Co 4b 2.57 .
14 Co 4b 23 Co 4b 3.45 .
14 Co 4b 24 Co 4b 4.74 .
14 Co 4b 25 Zr 4b 4.39 .
14 Co 4b 26 Zr 4b 4.67 .
14 Co 4b 27 Zr 4b 2.82 .
14 Co 4b 28 Zr 4b 2.92 .
15 Co 4b 16 Co 4b 2.85 .
15 Co 4b 17 Co 4b 2.49 .
15 Co 4b 18 Co 4b 2.52 .
15 Co 4b 19 Co 4b 5.28 .
15 Co 4b 20 Co 4b 5.11 .
15 Co 4b 21 Co 4b 4.74 .
15 Co 4b 22 Co 4b 3.45 .
15 Co 4b 23 Co 4b 2.57 .
15 Co 4b 24 Co 4b 3.68 .
15 Co 4b 25 Zr 4b 2.92 .
15 Co 4b 26 Zr 4b 2.82 .
15 Co 4b 27 Zr 4b 4.67 .
15 Co 4b 28 Zr 4b 4.39 .
16 Co 4b 17 Co 4b 2.52 .
16 Co 4b 18 Co 4b 2.49 .
16 Co 4b 19 Co 4b 5.11 .
16 Co 4b 20 Co 4b 5.28 .
16 Co 4b 21 Co 4b 3.45 .
16 Co 4b 22 Co 4b 4.74 .
16 Co 4b 23 Co 4b 3.68 .
16 Co 4b 24 Co 4b 2.57 .
16 Co 4b 25 Zr 4b 2.82 .
16 Co 4b 26 Zr 4b 2.92 .
16 Co 4b 27 Zr 4b 4.39 .
16 Co 4b 28 Zr 4b 4.67 .
17 Co 4b 18 Co 4b 3.66 .
17 Co 4b 19 Co 4b 6.76 .
17 Co 4b 20 Co 4b 5.45 .
17 Co 4b 21 Co 4b 4.55 .
17 Co 4b 22 Co 4b 4.63 .
17 Co 4b 23 Co 4b 2.89 .
17 Co 4b 24 Co 4b 2.57 .
17 Co 4b 25 Zr 4b 2.81 .
17 Co 4b 26 Zr 4b 4.48 .
17 Co 4b 27 Zr 4b 4.65 .
17 Co 4b 28 Zr 4b 2.71 .
18 Co 4b 19 Co 4b 5.45 .
18 Co 4b 20 Co 4b 6.76 .
18 Co 4b 21 Co 4b 4.63 .
18 Co 4b 22 Co 4b 4.55 .
18 Co 4b 23 Co 4b 2.57 .
18 Co 4b 24 Co 4b 2.89 .
18 Co 4b 25 Zr 4b 4.48 .
18 Co 4b 26 Zr 4b 2.81 .
18 Co 4b 27 Zr 4b 2.71 .
18 Co 4b 28 Zr 4b 4.65 .
19 Co 4b 20 Co 4b 3.66 .
19 Co 4b 21 Co 4b 2.89 .
19 Co 4b 22 Co 4b 2.57 .
19 Co 4b 23 Co 4b 4.55 .
19 Co 4b 24 Co 4b 4.63 .
19 Co 4b 25 Zr 4b 4.65 .
19 Co 4b 26 Zr 4b 2.71 .
19 Co 4b 27 Zr 4b 2.81 .
19 Co 4b 28 Zr 4b 4.48 .
20 Co 4b 21 Co 4b 2.57 .
20 Co 4b 22 Co 4b 2.89 .
20 Co 4b 23 Co 4b 4.63 .
20 Co 4b 24 Co 4b 4.55 .
20 Co 4b 25 Zr 4b 2.71 .
20 Co 4b 26 Zr 4b 4.65 .
20 Co 4b 27 Zr 4b 4.48 .
20 Co 4b 28 Zr 4b 2.81 .
21 Co 4b 22 Co 4b 2.50 .
21 Co 4b 23 Co 4b 6.76 .
21 Co 4b 24 Co 4b 5.87 .
21 Co 4b 25 Zr 4b 2.86 .
21 Co 4b 26 Zr 4b 2.90 .
21 Co 4b 27 Zr 4b 4.99 .
21 Co 4b 28 Zr 4b 4.76 .
22 Co 4b 23 Co 4b 5.87 .
22 Co 4b 24 Co 4b 6.76 .
22 Co 4b 25 Zr 4b 2.90 .
22 Co 4b 26 Zr 4b 2.86 .
22 Co 4b 27 Zr 4b 4.76 .
22 Co 4b 28 Zr 4b 4.99 .
23 Co 4b 24 Co 4b 2.50 .
23 Co 4b 25 Zr 4b 4.99 .
23 Co 4b 26 Zr 4b 4.76 .
23 Co 4b 27 Zr 4b 2.86 .
23 Co 4b 28 Zr 4b 2.90 .
24 Co 4b 25 Zr 4b 4.76 .
24 Co 4b 26 Zr 4b 4.99 .
24 Co 4b 27 Zr 4b 2.90 .
24 Co 4b 28 Zr 4b 2.86 .
25 Zr 4b 26 Zr 4b 3.33 .
25 Zr 4b 27 Zr 4b 6.76 .
25 Zr 4b 28 Zr 4b 5.51 .
26 Zr 4b 27 Zr 4b 5.51 .
26 Zr 4b 28 Zr 4b 6.76 .
27 Zr 4b 28 Zr 4b 3.33 .
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) = (14, 10, 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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