Material:

Zr2Co11C

ID:

MMD-620

Explore database:

Compounds with the same formula: Zr2Co11C (9 entries found)
Compounds with the same elements: Zr-Co-C (55 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

Zr2Co11C

The number of formula units per unit cell

2

The total number of atoms per unit cell

28

The number of inequivalent sites per unit cell

8

Structure search

AGA search

Lattice parameters:

a (Å)

4.8342

b (Å)

8.2708

c (Å)

8.7510

α (deg.)

90.000

β (deg.)

105.791

γ (deg.)

90.000

Volume (Å3)

336.687

Density (g/cm3)

8.313

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-126.1 meV/atom

Formation energy above hull

87.0 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2Co11C

9 entries found

Compounds with the same elements: Zr-Co-C

55 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-C system

6 entries found

Binary compounds in Co-C system

2 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

26.75 μB/cell

Averaged magnetic moment

0.96 μB/atom

Magnetic polarization, Js = μ0Ms

0.93 T (= 740.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.56 MJ/m3 (= -1.17 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.39 MJ/m3 (= -0.81 meV/cell)

Magnetic anisotropy constant, Kb-a

0.17 MJ/m3 (= 0.36 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.91

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 C 2a 0.000000 0.401410 0.000000 -0.04 . .
2 C 2a 0.500000 0.901410 0.000000 -0.04 . .
3 Co 4c 0.109100 0.347090 0.374200 1.56 . .
4 Co 4c 0.890900 0.347090 0.625800 1.56 . .
5 Co 4c 0.609100 0.847090 0.374200 1.56 . .
6 Co 4c 0.390900 0.847090 0.625800 1.56 . .
7 Co 4c 0.731480 0.429010 0.117820 0.83 . .
8 Co 4c 0.268520 0.429010 0.882180 0.83 . .
9 Co 4c 0.231480 0.929010 0.117820 0.83 . .
10 Co 4c 0.768520 0.929010 0.882180 0.83 . .
11 Co 4c 0.601710 0.334250 0.364630 1.51 . .
12 Co 4c 0.398290 0.334250 0.635370 1.51 . .
13 Co 4c 0.101710 0.834250 0.364630 1.51 . .
14 Co 4c 0.898290 0.834250 0.635370 1.51 . .
15 Co 4c 0.639450 0.089340 0.637250 1.52 . .
16 Co 4c 0.360550 0.089340 0.362750 1.52 . .
17 Co 4c 0.139450 0.589340 0.637250 1.52 . .
18 Co 4c 0.860550 0.589340 0.362750 1.52 . .
19 Co 4c 0.754650 0.249500 0.880000 0.65 . .
20 Co 4c 0.245350 0.249500 0.120000 0.65 . .
21 Co 4c 0.254650 0.749500 0.880000 0.65 . .
22 Co 4c 0.745350 0.749500 0.120000 0.65 . .
23 Co 2b -0.000000 0.089760 0.500000 1.64 . .
24 Co 2b 0.500000 0.589760 0.500000 1.64 . .
25 Zr 4c 0.773460 0.093000 0.171690 -0.13 . .
26 Zr 4c 0.226540 0.093000 0.828310 -0.13 . .
27 Zr 4c 0.273460 0.593000 0.171690 -0.13 . .
28 Zr 4c 0.726540 0.593000 0.828310 -0.13 . .
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 C 2a 2 C 2a 4.79 .
1 C 2a 3 Co 4c 3.20 .
1 C 2a 4 Co 4c 3.20 .
1 C 2a 5 Co 4c 5.27 .
1 C 2a 6 Co 4c 5.27 .
1 C 2a 7 Co 4c 1.88 .
1 C 2a 8 Co 4c 1.88 .
1 C 2a 9 Co 4c 4.12 .
1 C 2a 10 Co 4c 4.12 .
1 C 2a 11 Co 4c 3.73 .
1 C 2a 12 Co 4c 3.73 .
1 C 2a 13 Co 4c 4.73 .
1 C 2a 14 Co 4c 4.73 .
1 C 2a 15 Co 4c 4.09 .
1 C 2a 16 Co 4c 4.09 .
1 C 2a 17 Co 4c 3.76 .
1 C 2a 18 Co 4c 3.76 .
1 C 2a 19 Co 4c 1.85 .
1 C 2a 20 Co 4c 1.85 .
1 C 2a 21 Co 4c 3.41 .
1 C 2a 22 Co 4c 3.41 .
1 C 2a 23 Co 2b 5.08 .
1 C 2a 24 Co 2b 4.65 .
1 C 2a 25 Zr 4c 3.30 .
1 C 2a 26 Zr 4c 3.30 .
1 C 2a 27 Zr 4c 2.33 .
1 C 2a 28 Zr 4c 2.33 .
2 C 2a 3 Co 4c 5.27 .
2 C 2a 4 Co 4c 5.27 .
2 C 2a 5 Co 4c 3.20 .
2 C 2a 6 Co 4c 3.20 .
2 C 2a 7 Co 4c 4.12 .
2 C 2a 8 Co 4c 4.12 .
2 C 2a 9 Co 4c 1.88 .
2 C 2a 10 Co 4c 1.88 .
2 C 2a 11 Co 4c 4.73 .
2 C 2a 12 Co 4c 4.73 .
2 C 2a 13 Co 4c 3.73 .
2 C 2a 14 Co 4c 3.73 .
2 C 2a 15 Co 4c 3.76 .
2 C 2a 16 Co 4c 3.76 .
2 C 2a 17 Co 4c 4.09 .
2 C 2a 18 Co 4c 4.09 .
2 C 2a 19 Co 4c 3.41 .
2 C 2a 20 Co 4c 3.41 .
2 C 2a 21 Co 4c 1.85 .
2 C 2a 22 Co 4c 1.85 .
2 C 2a 23 Co 2b 4.65 .
2 C 2a 24 Co 2b 5.08 .
2 C 2a 25 Zr 4c 2.33 .
2 C 2a 26 Zr 4c 2.33 .
2 C 2a 27 Zr 4c 3.30 .
2 C 2a 28 Zr 4c 3.30 .
3 Co 4c 4 Co 4c 2.69 .
3 Co 4c 5 Co 4c 4.79 .
3 Co 4c 6 Co 4c 4.71 .
3 Co 4c 7 Co 4c 2.57 .
3 Co 4c 8 Co 4c 4.35 .
3 Co 4c 9 Co 4c 4.25 .
3 Co 4c 10 Co 4c 5.42 .
3 Co 4c 11 Co 4c 2.41 .
3 Co 4c 12 Co 4c 2.33 .
3 Co 4c 13 Co 4c 4.03 .
3 Co 4c 14 Co 4c 4.87 .
3 Co 4c 15 Co 4c 3.63 .
3 Co 4c 16 Co 4c 2.47 .
3 Co 4c 17 Co 4c 3.03 .
3 Co 4c 18 Co 4c 2.32 .
3 Co 4c 19 Co 4c 4.27 .
3 Co 4c 20 Co 4c 2.61 .
3 Co 4c 21 Co 4c 5.43 .
3 Co 4c 22 Co 4c 4.12 .
3 Co 4c 23 Co 2b 2.52 .
3 Co 4c 24 Co 2b 2.77 .
3 Co 4c 25 Zr 4c 2.94 .
3 Co 4c 26 Zr 4c 4.39 .
3 Co 4c 27 Zr 4c 2.95 .
3 Co 4c 28 Zr 4c 4.73 .
4 Co 4c 5 Co 4c 4.71 .
4 Co 4c 6 Co 4c 4.79 .
4 Co 4c 7 Co 4c 4.35 .
4 Co 4c 8 Co 4c 2.57 .
4 Co 4c 9 Co 4c 5.42 .
4 Co 4c 10 Co 4c 4.25 .
4 Co 4c 11 Co 4c 2.33 .
4 Co 4c 12 Co 4c 2.41 .
4 Co 4c 13 Co 4c 4.87 .
4 Co 4c 14 Co 4c 4.03 .
4 Co 4c 15 Co 4c 2.47 .
4 Co 4c 16 Co 4c 3.63 .
4 Co 4c 17 Co 4c 2.32 .
4 Co 4c 18 Co 4c 3.03 .
4 Co 4c 19 Co 4c 2.61 .
4 Co 4c 20 Co 4c 4.27 .
4 Co 4c 21 Co 4c 4.12 .
4 Co 4c 22 Co 4c 5.43 .
4 Co 4c 23 Co 2b 2.52 .
4 Co 4c 24 Co 2b 2.77 .
4 Co 4c 25 Zr 4c 4.39 .
4 Co 4c 26 Zr 4c 2.94 .
4 Co 4c 27 Zr 4c 4.73 .
4 Co 4c 28 Zr 4c 2.95 .
5 Co 4c 6 Co 4c 2.69 .
5 Co 4c 7 Co 4c 4.25 .
5 Co 4c 8 Co 4c 5.42 .
5 Co 4c 9 Co 4c 2.57 .
5 Co 4c 10 Co 4c 4.35 .
5 Co 4c 11 Co 4c 4.03 .
5 Co 4c 12 Co 4c 4.87 .
5 Co 4c 13 Co 4c 2.41 .
5 Co 4c 14 Co 4c 2.33 .
5 Co 4c 15 Co 4c 3.03 .
5 Co 4c 16 Co 4c 2.32 .
5 Co 4c 17 Co 4c 3.63 .
5 Co 4c 18 Co 4c 2.47 .
5 Co 4c 19 Co 4c 5.43 .
5 Co 4c 20 Co 4c 4.12 .
5 Co 4c 21 Co 4c 4.27 .
5 Co 4c 22 Co 4c 2.61 .
5 Co 4c 23 Co 2b 2.77 .
5 Co 4c 24 Co 2b 2.52 .
5 Co 4c 25 Zr 4c 2.95 .
5 Co 4c 26 Zr 4c 4.73 .
5 Co 4c 27 Zr 4c 2.94 .
5 Co 4c 28 Zr 4c 4.39 .
6 Co 4c 7 Co 4c 5.42 .
6 Co 4c 8 Co 4c 4.25 .
6 Co 4c 9 Co 4c 4.35 .
6 Co 4c 10 Co 4c 2.57 .
6 Co 4c 11 Co 4c 4.87 .
6 Co 4c 12 Co 4c 4.03 .
6 Co 4c 13 Co 4c 2.33 .
6 Co 4c 14 Co 4c 2.41 .
6 Co 4c 15 Co 4c 2.32 .
6 Co 4c 16 Co 4c 3.03 .
6 Co 4c 17 Co 4c 2.47 .
6 Co 4c 18 Co 4c 3.63 .
6 Co 4c 19 Co 4c 4.12 .
6 Co 4c 20 Co 4c 5.43 .
6 Co 4c 21 Co 4c 2.61 .
6 Co 4c 22 Co 4c 4.27 .
6 Co 4c 23 Co 2b 2.77 .
6 Co 4c 24 Co 2b 2.52 .
6 Co 4c 25 Zr 4c 4.73 .
6 Co 4c 26 Zr 4c 2.95 .
6 Co 4c 27 Zr 4c 4.39 .
6 Co 4c 28 Zr 4c 2.94 .
7 Co 4c 8 Co 4c 2.60 .
7 Co 4c 9 Co 4c 4.79 .
7 Co 4c 10 Co 4c 4.65 .
7 Co 4c 11 Co 4c 2.53 .
7 Co 4c 12 Co 4c 4.16 .
7 Co 4c 13 Co 4c 4.12 .
7 Co 4c 14 Co 4c 5.51 .
7 Co 4c 15 Co 4c 4.98 .
7 Co 4c 16 Co 4c 4.22 .
7 Co 4c 17 Co 4c 4.59 .
7 Co 4c 18 Co 4c 2.45 .
7 Co 4c 19 Co 4c 2.58 .
7 Co 4c 20 Co 4c 2.78 .
7 Co 4c 21 Co 4c 3.75 .
7 Co 4c 22 Co 4c 2.65 .
7 Co 4c 23 Co 2b 4.29 .
7 Co 4c 24 Co 2b 4.03 .
7 Co 4c 25 Zr 4c 2.82 .
7 Co 4c 26 Zr 4c 4.09 .
7 Co 4c 27 Zr 4c 2.74 .
7 Co 4c 28 Zr 4c 2.87 .
8 Co 4c 9 Co 4c 4.65 .
8 Co 4c 10 Co 4c 4.79 .
8 Co 4c 11 Co 4c 4.16 .
8 Co 4c 12 Co 4c 2.53 .
8 Co 4c 13 Co 4c 5.51 .
8 Co 4c 14 Co 4c 4.12 .
8 Co 4c 15 Co 4c 4.22 .
8 Co 4c 16 Co 4c 4.98 .
8 Co 4c 17 Co 4c 2.45 .
8 Co 4c 18 Co 4c 4.59 .
8 Co 4c 19 Co 4c 2.78 .
8 Co 4c 20 Co 4c 2.58 .
8 Co 4c 21 Co 4c 2.65 .
8 Co 4c 22 Co 4c 3.75 .
8 Co 4c 23 Co 2b 4.29 .
8 Co 4c 24 Co 2b 4.03 .
8 Co 4c 25 Zr 4c 4.09 .
8 Co 4c 26 Zr 4c 2.82 .
8 Co 4c 27 Zr 4c 2.87 .
8 Co 4c 28 Zr 4c 2.74 .
9 Co 4c 10 Co 4c 2.60 .
9 Co 4c 11 Co 4c 4.12 .
9 Co 4c 12 Co 4c 5.51 .
9 Co 4c 13 Co 4c 2.53 .
9 Co 4c 14 Co 4c 4.16 .
9 Co 4c 15 Co 4c 4.59 .
9 Co 4c 16 Co 4c 2.45 .
9 Co 4c 17 Co 4c 4.98 .
9 Co 4c 18 Co 4c 4.22 .
9 Co 4c 19 Co 4c 3.75 .
9 Co 4c 20 Co 4c 2.65 .
9 Co 4c 21 Co 4c 2.58 .
9 Co 4c 22 Co 4c 2.78 .
9 Co 4c 23 Co 2b 4.03 .
9 Co 4c 24 Co 2b 4.29 .
9 Co 4c 25 Zr 4c 2.74 .
9 Co 4c 26 Zr 4c 2.87 .
9 Co 4c 27 Zr 4c 2.82 .
9 Co 4c 28 Zr 4c 4.09 .
10 Co 4c 11 Co 4c 5.51 .
10 Co 4c 12 Co 4c 4.12 .
10 Co 4c 13 Co 4c 4.16 .
10 Co 4c 14 Co 4c 2.53 .
10 Co 4c 15 Co 4c 2.45 .
10 Co 4c 16 Co 4c 4.59 .
10 Co 4c 17 Co 4c 4.22 .
10 Co 4c 18 Co 4c 4.98 .
10 Co 4c 19 Co 4c 2.65 .
10 Co 4c 20 Co 4c 3.75 .
10 Co 4c 21 Co 4c 2.78 .
10 Co 4c 22 Co 4c 2.58 .
10 Co 4c 23 Co 2b 4.03 .
10 Co 4c 24 Co 2b 4.29 .
10 Co 4c 25 Zr 4c 2.87 .
10 Co 4c 26 Zr 4c 2.74 .
10 Co 4c 27 Zr 4c 4.09 .
10 Co 4c 28 Zr 4c 2.82 .
11 Co 4c 12 Co 4c 2.80 .
11 Co 4c 13 Co 4c 4.79 .
11 Co 4c 14 Co 4c 4.79 .
11 Co 4c 15 Co 4c 3.10 .
11 Co 4c 16 Co 4c 2.33 .
11 Co 4c 17 Co 4c 3.68 .
11 Co 4c 18 Co 4c 2.46 .
11 Co 4c 19 Co 4c 4.42 .
11 Co 4c 20 Co 4c 2.46 .
11 Co 4c 21 Co 4c 5.36 .
11 Co 4c 22 Co 4c 4.20 .
11 Co 4c 23 Co 2b 2.82 .
11 Co 4c 24 Co 2b 2.54 .
11 Co 4c 25 Zr 4c 2.88 .
11 Co 4c 26 Zr 4c 4.79 .
11 Co 4c 27 Zr 4c 2.91 .
11 Co 4c 28 Zr 4c 4.48 .
12 Co 4c 13 Co 4c 4.79 .
12 Co 4c 14 Co 4c 4.79 .
12 Co 4c 15 Co 4c 2.33 .
12 Co 4c 16 Co 4c 3.10 .
12 Co 4c 17 Co 4c 2.46 .
12 Co 4c 18 Co 4c 3.68 .
12 Co 4c 19 Co 4c 2.46 .
12 Co 4c 20 Co 4c 4.42 .
12 Co 4c 21 Co 4c 4.20 .
12 Co 4c 22 Co 4c 5.36 .
12 Co 4c 23 Co 2b 2.82 .
12 Co 4c 24 Co 2b 2.54 .
12 Co 4c 25 Zr 4c 4.79 .
12 Co 4c 26 Zr 4c 2.88 .
12 Co 4c 27 Zr 4c 4.48 .
12 Co 4c 28 Zr 4c 2.91 .
13 Co 4c 14 Co 4c 2.80 .
13 Co 4c 15 Co 4c 3.68 .
13 Co 4c 16 Co 4c 2.46 .
13 Co 4c 17 Co 4c 3.10 .
13 Co 4c 18 Co 4c 2.33 .
13 Co 4c 19 Co 4c 5.36 .
13 Co 4c 20 Co 4c 4.20 .
13 Co 4c 21 Co 4c 4.42 .
13 Co 4c 22 Co 4c 2.46 .
13 Co 4c 23 Co 2b 2.54 .
13 Co 4c 24 Co 2b 2.82 .
13 Co 4c 25 Zr 4c 2.91 .
13 Co 4c 26 Zr 4c 4.48 .
13 Co 4c 27 Zr 4c 2.88 .
13 Co 4c 28 Zr 4c 4.79 .
14 Co 4c 15 Co 4c 2.46 .
14 Co 4c 16 Co 4c 3.68 .
14 Co 4c 17 Co 4c 2.33 .
14 Co 4c 18 Co 4c 3.10 .
14 Co 4c 19 Co 4c 4.20 .
14 Co 4c 20 Co 4c 5.36 .
14 Co 4c 21 Co 4c 2.46 .
14 Co 4c 22 Co 4c 4.42 .
14 Co 4c 23 Co 2b 2.54 .
14 Co 4c 24 Co 2b 2.82 .
14 Co 4c 25 Zr 4c 4.48 .
14 Co 4c 26 Zr 4c 2.91 .
14 Co 4c 27 Zr 4c 4.79 .
14 Co 4c 28 Zr 4c 2.88 .
15 Co 4c 16 Co 4c 2.41 .
15 Co 4c 17 Co 4c 4.79 .
15 Co 4c 18 Co 4c 5.04 .
15 Co 4c 19 Co 4c 2.44 .
15 Co 4c 20 Co 4c 4.60 .
15 Co 4c 21 Co 4c 4.22 .
15 Co 4c 22 Co 4c 4.98 .
15 Co 4c 23 Co 2b 2.37 .
15 Co 4c 24 Co 2b 4.30 .
15 Co 4c 25 Zr 4c 4.30 .
15 Co 4c 26 Zr 4c 2.88 .
15 Co 4c 27 Zr 4c 5.71 .
15 Co 4c 28 Zr 4c 4.41 .
16 Co 4c 17 Co 4c 5.04 .
16 Co 4c 18 Co 4c 4.79 .
16 Co 4c 19 Co 4c 4.60 .
16 Co 4c 20 Co 4c 2.44 .
16 Co 4c 21 Co 4c 4.98 .
16 Co 4c 22 Co 4c 4.22 .
16 Co 4c 23 Co 2b 2.37 .
16 Co 4c 24 Co 2b 4.30 .
16 Co 4c 25 Zr 4c 2.88 .
16 Co 4c 26 Zr 4c 4.30 .
16 Co 4c 27 Zr 4c 4.41 .
16 Co 4c 28 Zr 4c 5.71 .
17 Co 4c 18 Co 4c 2.41 .
17 Co 4c 19 Co 4c 4.22 .
17 Co 4c 20 Co 4c 4.98 .
17 Co 4c 21 Co 4c 2.44 .
17 Co 4c 22 Co 4c 4.60 .
17 Co 4c 23 Co 2b 4.30 .
17 Co 4c 24 Co 2b 2.37 .
17 Co 4c 25 Zr 4c 5.71 .
17 Co 4c 26 Zr 4c 4.41 .
17 Co 4c 27 Zr 4c 4.30 .
17 Co 4c 28 Zr 4c 2.88 .
18 Co 4c 19 Co 4c 4.98 .
18 Co 4c 20 Co 4c 4.22 .
18 Co 4c 21 Co 4c 4.60 .
18 Co 4c 22 Co 4c 2.44 .
18 Co 4c 23 Co 2b 4.30 .
18 Co 4c 24 Co 2b 2.37 .
18 Co 4c 25 Zr 4c 4.41 .
18 Co 4c 26 Zr 4c 5.71 .
18 Co 4c 27 Zr 4c 2.88 .
18 Co 4c 28 Zr 4c 4.30 .
19 Co 4c 20 Co 4c 2.71 .
19 Co 4c 21 Co 4c 4.79 .
19 Co 4c 22 Co 4c 4.64 .
19 Co 4c 23 Co 2b 4.04 .
19 Co 4c 24 Co 2b 4.27 .
19 Co 4c 25 Zr 4c 2.84 .
19 Co 4c 26 Zr 4c 2.77 .
19 Co 4c 27 Zr 4c 4.17 .
19 Co 4c 28 Zr 4c 2.87 .
20 Co 4c 21 Co 4c 4.64 .
20 Co 4c 22 Co 4c 4.79 .
20 Co 4c 23 Co 2b 4.04 .
20 Co 4c 24 Co 2b 4.27 .
20 Co 4c 25 Zr 4c 2.77 .
20 Co 4c 26 Zr 4c 2.84 .
20 Co 4c 27 Zr 4c 2.87 .
20 Co 4c 28 Zr 4c 4.17 .
21 Co 4c 22 Co 4c 2.71 .
21 Co 4c 23 Co 2b 4.27 .
21 Co 4c 24 Co 2b 4.04 .
21 Co 4c 25 Zr 4c 4.17 .
21 Co 4c 26 Zr 4c 2.87 .
21 Co 4c 27 Zr 4c 2.84 .
21 Co 4c 28 Zr 4c 2.77 .
22 Co 4c 23 Co 2b 4.27 .
22 Co 4c 24 Co 2b 4.04 .
22 Co 4c 25 Zr 4c 2.87 .
22 Co 4c 26 Zr 4c 4.17 .
22 Co 4c 27 Zr 4c 2.77 .
22 Co 4c 28 Zr 4c 2.84 .
23 Co 2b 24 Co 2b 4.79 .
23 Co 2b 25 Zr 4c 2.78 .
23 Co 2b 26 Zr 4c 2.78 .
23 Co 2b 27 Zr 4c 5.38 .
23 Co 2b 28 Zr 4c 5.38 .
24 Co 2b 25 Zr 4c 5.38 .
24 Co 2b 26 Zr 4c 5.38 .
24 Co 2b 27 Zr 4c 2.78 .
24 Co 2b 28 Zr 4c 2.78 .
25 Zr 4c 26 Zr 4c 3.42 .
25 Zr 4c 27 Zr 4c 4.79 .
25 Zr 4c 28 Zr 4c 5.08 .
26 Zr 4c 27 Zr 4c 5.08 .
26 Zr 4c 28 Zr 4c 4.79 .
27 Zr 4c 28 Zr 4c 3.42 .
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) = (12, 6, 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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