Material:

Zr6FeS2

ID:

MMD-2143

Explore database:

Compounds with the same formula: Zr6FeS2 (1 entry found)
Compounds with the same elements: Zr-Fe-S (1 entry 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

58

Hermann-Mauguin

Pnnm

Hall

-P 2 2n

Point group

mmm

Structure data:

Normalized formula

Zr6FeS2

The number of formula units per unit cell

4

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

12.7201

b (Å)

15.7003

c (Å)

3.4435

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

687.708

Density (g/cm3)

6.445

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-820.6 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr6FeS2

1 entry found

Compounds with the same elements: Zr-Fe-S

1 entry found

Binary compounds in Zr-Fe system

7 entries found

Binary compounds in Zr-S system

No entries found

Binary compounds in Fe-S system

45 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 4g 0.000000 0.026198 0.105348 -0.00 . .
2 Zr 4g 0.000000 0.973802 0.894652 -0.00 . .
3 Zr 4g 0.500000 0.473802 0.605348 -0.00 . .
4 Zr 4g 0.500000 0.526198 0.394652 -0.00 . .
5 Zr 4g 0.000000 0.416178 0.249968 -0.00 . .
6 Zr 4g 0.000000 0.583822 0.750032 -0.00 . .
7 Zr 4g 0.500000 0.083822 0.749968 -0.00 . .
8 Zr 4g 0.500000 0.916178 0.250032 -0.00 . .
9 Zr 4g 0.000000 0.088485 0.580105 -0.00 . .
10 Zr 4g 0.000000 0.911515 0.419895 -0.00 . .
11 Zr 4g 0.500000 0.411515 0.080105 -0.00 . .
12 Zr 4g 0.500000 0.588485 0.919895 -0.00 . .
13 Zr 4g 0.000000 0.330687 0.483808 -0.00 . .
14 Zr 4g 0.000000 0.669313 0.516192 -0.00 . .
15 Zr 4g 0.500000 0.169313 0.983808 -0.00 . .
16 Zr 4g 0.500000 0.830687 0.016192 -0.00 . .
17 Zr 4g 0.000000 0.697640 0.295373 -0.00 . .
18 Zr 4g 0.000000 0.302360 0.704627 -0.00 . .
19 Zr 4g 0.500000 0.802360 0.795373 -0.00 . .
20 Zr 4g 0.500000 0.197640 0.204627 -0.00 . .
21 Zr 4g 0.000000 0.621218 0.085618 -0.00 . .
22 Zr 4g 0.000000 0.378782 0.914382 -0.00 . .
23 Zr 4g 0.500000 0.878782 0.585618 -0.00 . .
24 Zr 4g 0.500000 0.121218 0.414382 -0.00 . .
25 Fe 4g 0.000000 0.258690 0.088508 0.00 . .
26 Fe 4g 0.000000 0.741310 0.911492 0.00 . .
27 Fe 4g 0.500000 0.241310 0.588508 0.00 . .
28 Fe 4g 0.500000 0.758690 0.411492 0.00 . .
29 S 4g 0.000000 0.066603 0.289619 0.00 . .
30 S 4g 0.000000 0.933397 0.710381 0.00 . .
31 S 4g 0.500000 0.433397 0.789619 0.00 . .
32 S 4g 0.500000 0.566603 0.210381 0.00 . .
33 S 4g 0.000000 0.813643 0.152603 0.00 . .
34 S 4g 0.000000 0.186357 0.847397 0.00 . .
35 S 4g 0.500000 0.686357 0.652603 0.00 . .
36 S 4g 0.500000 0.313643 0.347397 0.00 . .
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 Zr 4g 2 Zr 4g 1.10 .
1 Zr 4g 3 Zr 4g 9.63 .
1 Zr 4g 4 Zr 4g 10.15 .
1 Zr 4g 5 Zr 4g 6.14 .
1 Zr 4g 6 Zr 4g 7.05 .
1 Zr 4g 7 Zr 4g 6.54 .
1 Zr 4g 8 Zr 4g 6.61 .
1 Zr 4g 9 Zr 4g 1.91 .
1 Zr 4g 10 Zr 4g 2.10 .
1 Zr 4g 11 Zr 4g 8.78 .
1 Zr 4g 12 Zr 4g 9.39 .
1 Zr 4g 13 Zr 4g 4.96 .
1 Zr 4g 14 Zr 4g 5.78 .
1 Zr 4g 15 Zr 4g 6.76 .
1 Zr 4g 16 Zr 4g 7.07 .
1 Zr 4g 17 Zr 4g 5.20 .
1 Zr 4g 18 Zr 4g 4.55 .
1 Zr 4g 19 Zr 4g 7.34 .
1 Zr 4g 20 Zr 4g 6.91 .
1 Zr 4g 21 Zr 4g 6.36 .
1 Zr 4g 22 Zr 4g 5.57 .
1 Zr 4g 23 Zr 4g 6.97 .
1 Zr 4g 24 Zr 4g 6.62 .
1 Zr 4g 25 Fe 4g 3.65 .
1 Zr 4g 26 Fe 4g 4.52 .
1 Zr 4g 27 Fe 4g 7.39 .
1 Zr 4g 28 Fe 4g 7.69 .
1 Zr 4g 29 S 4g 0.90 .
1 Zr 4g 30 S 4g 1.99 .
1 Zr 4g 31 S 4g 9.08 .
1 Zr 4g 32 S 4g 9.63 .
1 Zr 4g 33 S 4g 3.34 .
1 Zr 4g 34 S 4g 2.67 .
1 Zr 4g 35 S 4g 8.45 .
1 Zr 4g 36 S 4g 7.84 .
2 Zr 4g 3 Zr 4g 10.15 .
2 Zr 4g 4 Zr 4g 9.63 .
2 Zr 4g 5 Zr 4g 7.05 .
2 Zr 4g 6 Zr 4g 6.14 .
2 Zr 4g 7 Zr 4g 6.61 .
2 Zr 4g 8 Zr 4g 6.54 .
2 Zr 4g 9 Zr 4g 2.10 .
2 Zr 4g 10 Zr 4g 1.91 .
2 Zr 4g 11 Zr 4g 9.39 .
2 Zr 4g 12 Zr 4g 8.78 .
2 Zr 4g 13 Zr 4g 5.78 .
2 Zr 4g 14 Zr 4g 4.96 .
2 Zr 4g 15 Zr 4g 7.07 .
2 Zr 4g 16 Zr 4g 6.76 .
2 Zr 4g 17 Zr 4g 4.55 .
2 Zr 4g 18 Zr 4g 5.20 .
2 Zr 4g 19 Zr 4g 6.91 .
2 Zr 4g 20 Zr 4g 7.34 .
2 Zr 4g 21 Zr 4g 5.57 .
2 Zr 4g 22 Zr 4g 6.36 .
2 Zr 4g 23 Zr 4g 6.62 .
2 Zr 4g 24 Zr 4g 6.97 .
2 Zr 4g 25 Fe 4g 4.52 .
2 Zr 4g 26 Fe 4g 3.65 .
2 Zr 4g 27 Fe 4g 7.69 .
2 Zr 4g 28 Fe 4g 7.39 .
2 Zr 4g 29 S 4g 1.99 .
2 Zr 4g 30 S 4g 0.90 .
2 Zr 4g 31 S 4g 9.63 .
2 Zr 4g 32 S 4g 9.08 .
2 Zr 4g 33 S 4g 2.67 .
2 Zr 4g 34 S 4g 3.34 .
2 Zr 4g 35 S 4g 7.84 .
2 Zr 4g 36 S 4g 8.45 .
3 Zr 4g 4 Zr 4g 1.10 .
3 Zr 4g 5 Zr 4g 6.54 .
3 Zr 4g 6 Zr 4g 6.61 .
3 Zr 4g 7 Zr 4g 6.14 .
3 Zr 4g 8 Zr 4g 7.05 .
3 Zr 4g 9 Zr 4g 8.78 .
3 Zr 4g 10 Zr 4g 9.39 .
3 Zr 4g 11 Zr 4g 1.91 .
3 Zr 4g 12 Zr 4g 2.10 .
3 Zr 4g 13 Zr 4g 6.76 .
3 Zr 4g 14 Zr 4g 7.07 .
3 Zr 4g 15 Zr 4g 4.96 .
3 Zr 4g 16 Zr 4g 5.78 .
3 Zr 4g 17 Zr 4g 7.34 .
3 Zr 4g 18 Zr 4g 6.91 .
3 Zr 4g 19 Zr 4g 5.20 .
3 Zr 4g 20 Zr 4g 4.55 .
3 Zr 4g 21 Zr 4g 6.97 .
3 Zr 4g 22 Zr 4g 6.62 .
3 Zr 4g 23 Zr 4g 6.36 .
3 Zr 4g 24 Zr 4g 5.57 .
3 Zr 4g 25 Fe 4g 7.39 .
3 Zr 4g 26 Fe 4g 7.69 .
3 Zr 4g 27 Fe 4g 3.65 .
3 Zr 4g 28 Fe 4g 4.52 .
3 Zr 4g 29 S 4g 9.08 .
3 Zr 4g 30 S 4g 9.63 .
3 Zr 4g 31 S 4g 0.90 .
3 Zr 4g 32 S 4g 1.99 .
3 Zr 4g 33 S 4g 8.45 .
3 Zr 4g 34 S 4g 7.84 .
3 Zr 4g 35 S 4g 3.34 .
3 Zr 4g 36 S 4g 2.67 .
4 Zr 4g 5 Zr 4g 6.61 .
4 Zr 4g 6 Zr 4g 6.54 .
4 Zr 4g 7 Zr 4g 7.05 .
4 Zr 4g 8 Zr 4g 6.14 .
4 Zr 4g 9 Zr 4g 9.39 .
4 Zr 4g 10 Zr 4g 8.78 .
4 Zr 4g 11 Zr 4g 2.10 .
4 Zr 4g 12 Zr 4g 1.91 .
4 Zr 4g 13 Zr 4g 7.07 .
4 Zr 4g 14 Zr 4g 6.76 .
4 Zr 4g 15 Zr 4g 5.78 .
4 Zr 4g 16 Zr 4g 4.96 .
4 Zr 4g 17 Zr 4g 6.91 .
4 Zr 4g 18 Zr 4g 7.34 .
4 Zr 4g 19 Zr 4g 4.55 .
4 Zr 4g 20 Zr 4g 5.20 .
4 Zr 4g 21 Zr 4g 6.62 .
4 Zr 4g 22 Zr 4g 6.97 .
4 Zr 4g 23 Zr 4g 5.57 .
4 Zr 4g 24 Zr 4g 6.36 .
4 Zr 4g 25 Fe 4g 7.69 .
4 Zr 4g 26 Fe 4g 7.39 .
4 Zr 4g 27 Fe 4g 4.52 .
4 Zr 4g 28 Fe 4g 3.65 .
4 Zr 4g 29 S 4g 9.63 .
4 Zr 4g 30 S 4g 9.08 .
4 Zr 4g 31 S 4g 1.99 .
4 Zr 4g 32 S 4g 0.90 .
4 Zr 4g 33 S 4g 7.84 .
4 Zr 4g 34 S 4g 8.45 .
4 Zr 4g 35 S 4g 2.67 .
4 Zr 4g 36 S 4g 3.34 .
5 Zr 4g 6 Zr 4g 3.15 .
5 Zr 4g 7 Zr 4g 8.40 .
5 Zr 4g 8 Zr 4g 10.10 .
5 Zr 4g 9 Zr 4g 5.27 .
5 Zr 4g 10 Zr 4g 7.80 .
5 Zr 4g 11 Zr 4g 6.39 .
5 Zr 4g 12 Zr 4g 7.00 .
5 Zr 4g 13 Zr 4g 1.57 .
5 Zr 4g 14 Zr 4g 4.08 .
5 Zr 4g 15 Zr 4g 7.50 .
5 Zr 4g 16 Zr 4g 9.14 .
5 Zr 4g 17 Zr 4g 4.42 .
5 Zr 4g 18 Zr 4g 2.38 .
5 Zr 4g 19 Zr 4g 8.93 .
5 Zr 4g 20 Zr 4g 7.23 .
5 Zr 4g 21 Zr 4g 3.27 .
5 Zr 4g 22 Zr 4g 1.30 .
5 Zr 4g 23 Zr 4g 9.72 .
5 Zr 4g 24 Zr 4g 7.89 .
5 Zr 4g 25 Fe 4g 2.53 .
5 Zr 4g 26 Fe 4g 5.24 .
5 Zr 4g 27 Fe 4g 7.02 .
5 Zr 4g 28 Fe 4g 8.35 .
5 Zr 4g 29 S 4g 5.49 .
5 Zr 4g 30 S 4g 7.74 .
5 Zr 4g 31 S 4g 6.56 .
5 Zr 4g 32 S 4g 6.79 .
5 Zr 4g 33 S 4g 6.25 .
5 Zr 4g 34 S 4g 3.87 .
5 Zr 4g 35 S 4g 7.77 .
5 Zr 4g 36 S 4g 6.57 .
6 Zr 4g 7 Zr 4g 10.10 .
6 Zr 4g 8 Zr 4g 8.40 .
6 Zr 4g 9 Zr 4g 7.80 .
6 Zr 4g 10 Zr 4g 5.27 .
6 Zr 4g 11 Zr 4g 7.00 .
6 Zr 4g 12 Zr 4g 6.39 .
6 Zr 4g 13 Zr 4g 4.08 .
6 Zr 4g 14 Zr 4g 1.57 .
6 Zr 4g 15 Zr 4g 9.14 .
6 Zr 4g 16 Zr 4g 7.50 .
6 Zr 4g 17 Zr 4g 2.38 .
6 Zr 4g 18 Zr 4g 4.42 .
6 Zr 4g 19 Zr 4g 7.23 .
6 Zr 4g 20 Zr 4g 8.93 .
6 Zr 4g 21 Zr 4g 1.30 .
6 Zr 4g 22 Zr 4g 3.27 .
6 Zr 4g 23 Zr 4g 7.89 .
6 Zr 4g 24 Zr 4g 9.72 .
6 Zr 4g 25 Fe 4g 5.24 .
6 Zr 4g 26 Fe 4g 2.53 .
6 Zr 4g 27 Fe 4g 8.35 .
6 Zr 4g 28 Fe 4g 7.02 .
6 Zr 4g 29 S 4g 7.74 .
6 Zr 4g 30 S 4g 5.49 .
6 Zr 4g 31 S 4g 6.79 .
6 Zr 4g 32 S 4g 6.56 .
6 Zr 4g 33 S 4g 3.87 .
6 Zr 4g 34 S 4g 6.25 .
6 Zr 4g 35 S 4g 6.57 .
6 Zr 4g 36 S 4g 7.77 .
7 Zr 4g 8 Zr 4g 3.15 .
7 Zr 4g 9 Zr 4g 6.39 .
7 Zr 4g 10 Zr 4g 7.00 .
7 Zr 4g 11 Zr 4g 5.27 .
7 Zr 4g 12 Zr 4g 7.80 .
7 Zr 4g 13 Zr 4g 7.50 .
7 Zr 4g 14 Zr 4g 9.14 .
7 Zr 4g 15 Zr 4g 1.57 .
7 Zr 4g 16 Zr 4g 4.08 .
7 Zr 4g 17 Zr 4g 8.93 .
7 Zr 4g 18 Zr 4g 7.23 .
7 Zr 4g 19 Zr 4g 4.42 .
7 Zr 4g 20 Zr 4g 2.38 .
7 Zr 4g 21 Zr 4g 9.72 .
7 Zr 4g 22 Zr 4g 7.89 .
7 Zr 4g 23 Zr 4g 3.27 .
7 Zr 4g 24 Zr 4g 1.30 .
7 Zr 4g 25 Fe 4g 7.02 .
7 Zr 4g 26 Fe 4g 8.35 .
7 Zr 4g 27 Fe 4g 2.53 .
7 Zr 4g 28 Fe 4g 5.24 .
7 Zr 4g 29 S 4g 6.56 .
7 Zr 4g 30 S 4g 6.79 .
7 Zr 4g 31 S 4g 5.49 .
7 Zr 4g 32 S 4g 7.74 .
7 Zr 4g 33 S 4g 7.77 .
7 Zr 4g 34 S 4g 6.57 .
7 Zr 4g 35 S 4g 6.25 .
7 Zr 4g 36 S 4g 3.87 .
8 Zr 4g 9 Zr 4g 7.00 .
8 Zr 4g 10 Zr 4g 6.39 .
8 Zr 4g 11 Zr 4g 7.80 .
8 Zr 4g 12 Zr 4g 5.27 .
8 Zr 4g 13 Zr 4g 9.14 .
8 Zr 4g 14 Zr 4g 7.50 .
8 Zr 4g 15 Zr 4g 4.08 .
8 Zr 4g 16 Zr 4g 1.57 .
8 Zr 4g 17 Zr 4g 7.23 .
8 Zr 4g 18 Zr 4g 8.93 .
8 Zr 4g 19 Zr 4g 2.38 .
8 Zr 4g 20 Zr 4g 4.42 .
8 Zr 4g 21 Zr 4g 7.89 .
8 Zr 4g 22 Zr 4g 9.72 .
8 Zr 4g 23 Zr 4g 1.30 .
8 Zr 4g 24 Zr 4g 3.27 .
8 Zr 4g 25 Fe 4g 8.35 .
8 Zr 4g 26 Fe 4g 7.02 .
8 Zr 4g 27 Fe 4g 5.24 .
8 Zr 4g 28 Fe 4g 2.53 .
8 Zr 4g 29 S 4g 6.79 .
8 Zr 4g 30 S 4g 6.56 .
8 Zr 4g 31 S 4g 7.74 .
8 Zr 4g 32 S 4g 5.49 .
8 Zr 4g 33 S 4g 6.57 .
8 Zr 4g 34 S 4g 7.77 .
8 Zr 4g 35 S 4g 3.87 .
8 Zr 4g 36 S 4g 6.25 .
9 Zr 4g 10 Zr 4g 2.83 .
9 Zr 4g 11 Zr 4g 8.31 .
9 Zr 4g 12 Zr 4g 10.17 .
9 Zr 4g 13 Zr 4g 3.82 .
9 Zr 4g 14 Zr 4g 6.58 .
9 Zr 4g 15 Zr 4g 6.63 .
9 Zr 4g 16 Zr 4g 7.69 .
9 Zr 4g 17 Zr 4g 6.21 .
9 Zr 4g 18 Zr 4g 3.39 .
9 Zr 4g 19 Zr 4g 7.82 .
9 Zr 4g 20 Zr 4g 6.71 .
9 Zr 4g 21 Zr 4g 7.53 .
9 Zr 4g 22 Zr 4g 4.70 .
9 Zr 4g 23 Zr 4g 7.16 .
9 Zr 4g 24 Zr 4g 6.41 .
9 Zr 4g 25 Fe 4g 3.16 .
9 Zr 4g 26 Fe 4g 5.57 .
9 Zr 4g 27 Fe 4g 6.80 .
9 Zr 4g 28 Fe 4g 8.22 .
9 Zr 4g 29 S 4g 1.06 .
9 Zr 4g 30 S 4g 2.48 .
9 Zr 4g 31 S 4g 8.38 .
9 Zr 4g 32 S 4g 9.92 .
9 Zr 4g 33 S 4g 4.56 .
9 Zr 4g 34 S 4g 1.79 .
9 Zr 4g 35 S 4g 8.97 .
9 Zr 4g 36 S 4g 7.32 .
10 Zr 4g 11 Zr 4g 10.17 .
10 Zr 4g 12 Zr 4g 8.31 .
10 Zr 4g 13 Zr 4g 6.58 .
10 Zr 4g 14 Zr 4g 3.82 .
10 Zr 4g 15 Zr 4g 7.69 .
10 Zr 4g 16 Zr 4g 6.63 .
10 Zr 4g 17 Zr 4g 3.39 .
10 Zr 4g 18 Zr 4g 6.21 .
10 Zr 4g 19 Zr 4g 6.71 .
10 Zr 4g 20 Zr 4g 7.82 .
10 Zr 4g 21 Zr 4g 4.70 .
10 Zr 4g 22 Zr 4g 7.53 .
10 Zr 4g 23 Zr 4g 6.41 .
10 Zr 4g 24 Zr 4g 7.16 .
10 Zr 4g 25 Fe 4g 5.57 .
10 Zr 4g 26 Fe 4g 3.16 .
10 Zr 4g 27 Fe 4g 8.22 .
10 Zr 4g 28 Fe 4g 6.80 .
10 Zr 4g 29 S 4g 2.48 .
10 Zr 4g 30 S 4g 1.06 .
10 Zr 4g 31 S 4g 9.92 .
10 Zr 4g 32 S 4g 8.38 .
10 Zr 4g 33 S 4g 1.79 .
10 Zr 4g 34 S 4g 4.56 .
10 Zr 4g 35 S 4g 7.32 .
10 Zr 4g 36 S 4g 8.97 .
11 Zr 4g 12 Zr 4g 2.83 .
11 Zr 4g 13 Zr 4g 6.63 .
11 Zr 4g 14 Zr 4g 7.69 .
11 Zr 4g 15 Zr 4g 3.82 .
11 Zr 4g 16 Zr 4g 6.58 .
11 Zr 4g 17 Zr 4g 7.82 .
11 Zr 4g 18 Zr 4g 6.71 .
11 Zr 4g 19 Zr 4g 6.21 .
11 Zr 4g 20 Zr 4g 3.39 .
11 Zr 4g 21 Zr 4g 7.16 .
11 Zr 4g 22 Zr 4g 6.41 .
11 Zr 4g 23 Zr 4g 7.53 .
11 Zr 4g 24 Zr 4g 4.70 .
11 Zr 4g 25 Fe 4g 6.80 .
11 Zr 4g 26 Fe 4g 8.22 .
11 Zr 4g 27 Fe 4g 3.16 .
11 Zr 4g 28 Fe 4g 5.57 .
11 Zr 4g 29 S 4g 8.38 .
11 Zr 4g 30 S 4g 9.92 .
11 Zr 4g 31 S 4g 1.06 .
11 Zr 4g 32 S 4g 2.48 .
11 Zr 4g 33 S 4g 8.97 .
11 Zr 4g 34 S 4g 7.32 .
11 Zr 4g 35 S 4g 4.56 .
11 Zr 4g 36 S 4g 1.79 .
12 Zr 4g 13 Zr 4g 7.69 .
12 Zr 4g 14 Zr 4g 6.63 .
12 Zr 4g 15 Zr 4g 6.58 .
12 Zr 4g 16 Zr 4g 3.82 .
12 Zr 4g 17 Zr 4g 6.71 .
12 Zr 4g 18 Zr 4g 7.82 .
12 Zr 4g 19 Zr 4g 3.39 .
12 Zr 4g 20 Zr 4g 6.21 .
12 Zr 4g 21 Zr 4g 6.41 .
12 Zr 4g 22 Zr 4g 7.16 .
12 Zr 4g 23 Zr 4g 4.70 .
12 Zr 4g 24 Zr 4g 7.53 .
12 Zr 4g 25 Fe 4g 8.22 .
12 Zr 4g 26 Fe 4g 6.80 .
12 Zr 4g 27 Fe 4g 5.57 .
12 Zr 4g 28 Fe 4g 3.16 .
12 Zr 4g 29 S 4g 9.92 .
12 Zr 4g 30 S 4g 8.38 .
12 Zr 4g 31 S 4g 2.48 .
12 Zr 4g 32 S 4g 1.06 .
12 Zr 4g 33 S 4g 7.32 .
12 Zr 4g 34 S 4g 8.97 .
12 Zr 4g 35 S 4g 1.79 .
12 Zr 4g 36 S 4g 4.56 .
13 Zr 4g 14 Zr 4g 5.32 .
13 Zr 4g 15 Zr 4g 7.06 .
13 Zr 4g 16 Zr 4g 10.23 .
13 Zr 4g 17 Zr 4g 5.80 .
13 Zr 4g 18 Zr 4g 0.88 .
13 Zr 4g 19 Zr 4g 9.82 .
13 Zr 4g 20 Zr 4g 6.76 .
13 Zr 4g 21 Zr 4g 4.76 .
13 Zr 4g 22 Zr 4g 1.66 .
13 Zr 4g 23 Zr 4g 9.53 .
13 Zr 4g 24 Zr 4g 7.16 .
13 Zr 4g 25 Fe 4g 1.77 .
13 Zr 4g 26 Fe 4g 6.61 .
13 Zr 4g 27 Fe 4g 6.52 .
13 Zr 4g 28 Fe 4g 9.26 .
13 Zr 4g 29 S 4g 4.20 .
13 Zr 4g 30 S 4g 6.29 .
13 Zr 4g 31 S 4g 6.65 .
13 Zr 4g 32 S 4g 7.42 .
13 Zr 4g 33 S 4g 7.67 .
13 Zr 4g 34 S 4g 2.59 .
13 Zr 4g 35 S 4g 8.48 .
13 Zr 4g 36 S 4g 6.38 .
14 Zr 4g 15 Zr 4g 10.23 .
14 Zr 4g 16 Zr 4g 7.06 .
14 Zr 4g 17 Zr 4g 0.88 .
14 Zr 4g 18 Zr 4g 5.80 .
14 Zr 4g 19 Zr 4g 6.76 .
14 Zr 4g 20 Zr 4g 9.82 .
14 Zr 4g 21 Zr 4g 1.66 .
14 Zr 4g 22 Zr 4g 4.76 .
14 Zr 4g 23 Zr 4g 7.16 .
14 Zr 4g 24 Zr 4g 9.53 .
14 Zr 4g 25 Fe 4g 6.61 .
14 Zr 4g 26 Fe 4g 1.77 .
14 Zr 4g 27 Fe 4g 9.26 .
14 Zr 4g 28 Fe 4g 6.52 .
14 Zr 4g 29 S 4g 6.29 .
14 Zr 4g 30 S 4g 4.20 .
14 Zr 4g 31 S 4g 7.42 .
14 Zr 4g 32 S 4g 6.65 .
14 Zr 4g 33 S 4g 2.59 .
14 Zr 4g 34 S 4g 7.67 .
14 Zr 4g 35 S 4g 6.38 .
14 Zr 4g 36 S 4g 8.48 .
15 Zr 4g 16 Zr 4g 5.32 .
15 Zr 4g 17 Zr 4g 9.82 .
15 Zr 4g 18 Zr 4g 6.76 .
15 Zr 4g 19 Zr 4g 5.80 .
15 Zr 4g 20 Zr 4g 0.88 .
15 Zr 4g 21 Zr 4g 9.53 .
15 Zr 4g 22 Zr 4g 7.16 .
15 Zr 4g 23 Zr 4g 4.76 .
15 Zr 4g 24 Zr 4g 1.66 .
15 Zr 4g 25 Fe 4g 6.52 .
15 Zr 4g 26 Fe 4g 9.26 .
15 Zr 4g 27 Fe 4g 1.77 .
15 Zr 4g 28 Fe 4g 6.61 .
15 Zr 4g 29 S 4g 6.65 .
15 Zr 4g 30 S 4g 7.42 .
15 Zr 4g 31 S 4g 4.20 .
15 Zr 4g 32 S 4g 6.29 .
15 Zr 4g 33 S 4g 8.48 .
15 Zr 4g 34 S 4g 6.38 .
15 Zr 4g 35 S 4g 7.67 .
15 Zr 4g 36 S 4g 2.59 .
16 Zr 4g 17 Zr 4g 6.76 .
16 Zr 4g 18 Zr 4g 9.82 .
16 Zr 4g 19 Zr 4g 0.88 .
16 Zr 4g 20 Zr 4g 5.80 .
16 Zr 4g 21 Zr 4g 7.16 .
16 Zr 4g 22 Zr 4g 9.53 .
16 Zr 4g 23 Zr 4g 1.66 .
16 Zr 4g 24 Zr 4g 4.76 .
16 Zr 4g 25 Fe 4g 9.26 .
16 Zr 4g 26 Fe 4g 6.52 .
16 Zr 4g 27 Fe 4g 6.61 .
16 Zr 4g 28 Fe 4g 1.77 .
16 Zr 4g 29 S 4g 7.42 .
16 Zr 4g 30 S 4g 6.65 .
16 Zr 4g 31 S 4g 6.29 .
16 Zr 4g 32 S 4g 4.20 .
16 Zr 4g 33 S 4g 6.38 .
16 Zr 4g 34 S 4g 8.48 .
16 Zr 4g 35 S 4g 2.59 .
16 Zr 4g 36 S 4g 7.67 .
17 Zr 4g 18 Zr 4g 6.36 .
17 Zr 4g 19 Zr 4g 6.79 .
17 Zr 4g 20 Zr 4g 10.11 .
17 Zr 4g 21 Zr 4g 1.40 .
17 Zr 4g 22 Zr 4g 5.18 .
17 Zr 4g 23 Zr 4g 7.04 .
17 Zr 4g 24 Zr 4g 9.21 .
17 Zr 4g 25 Fe 4g 6.93 .
17 Zr 4g 26 Fe 4g 1.49 .
17 Zr 4g 27 Fe 4g 9.63 .
17 Zr 4g 28 Fe 4g 6.44 .
17 Zr 4g 29 S 4g 5.79 .
17 Zr 4g 30 S 4g 3.97 .
17 Zr 4g 31 S 4g 7.78 .
17 Zr 4g 32 S 4g 6.69 .
17 Zr 4g 33 S 4g 1.89 .
17 Zr 4g 34 S 4g 7.83 .
17 Zr 4g 35 S 4g 6.48 .
17 Zr 4g 36 S 4g 8.77 .
18 Zr 4g 19 Zr 4g 10.11 .
18 Zr 4g 20 Zr 4g 6.79 .
18 Zr 4g 21 Zr 4g 5.18 .
18 Zr 4g 22 Zr 4g 1.40 .
18 Zr 4g 23 Zr 4g 9.21 .
18 Zr 4g 24 Zr 4g 7.04 .
18 Zr 4g 25 Fe 4g 1.49 .
18 Zr 4g 26 Fe 4g 6.93 .
18 Zr 4g 27 Fe 4g 6.44 .
18 Zr 4g 28 Fe 4g 9.63 .
18 Zr 4g 29 S 4g 3.97 .
18 Zr 4g 30 S 4g 5.79 .
18 Zr 4g 31 S 4g 6.69 .
18 Zr 4g 32 S 4g 7.78 .
18 Zr 4g 33 S 4g 7.83 .
18 Zr 4g 34 S 4g 1.89 .
18 Zr 4g 35 S 4g 8.77 .
18 Zr 4g 36 S 4g 6.48 .
19 Zr 4g 20 Zr 4g 6.36 .
19 Zr 4g 21 Zr 4g 7.04 .
19 Zr 4g 22 Zr 4g 9.21 .
19 Zr 4g 23 Zr 4g 1.40 .
19 Zr 4g 24 Zr 4g 5.18 .
19 Zr 4g 25 Fe 4g 9.63 .
19 Zr 4g 26 Fe 4g 6.44 .
19 Zr 4g 27 Fe 4g 6.93 .
19 Zr 4g 28 Fe 4g 1.49 .
19 Zr 4g 29 S 4g 7.78 .
19 Zr 4g 30 S 4g 6.69 .
19 Zr 4g 31 S 4g 5.79 .
19 Zr 4g 32 S 4g 3.97 .
19 Zr 4g 33 S 4g 6.48 .
19 Zr 4g 34 S 4g 8.77 .
19 Zr 4g 35 S 4g 1.89 .
19 Zr 4g 36 S 4g 7.83 .
20 Zr 4g 21 Zr 4g 9.21 .
20 Zr 4g 22 Zr 4g 7.04 .
20 Zr 4g 23 Zr 4g 5.18 .
20 Zr 4g 24 Zr 4g 1.40 .
20 Zr 4g 25 Fe 4g 6.44 .
20 Zr 4g 26 Fe 4g 9.63 .
20 Zr 4g 27 Fe 4g 1.49 .
20 Zr 4g 28 Fe 4g 6.93 .
20 Zr 4g 29 S 4g 6.69 .
20 Zr 4g 30 S 4g 7.78 .
20 Zr 4g 31 S 4g 3.97 .
20 Zr 4g 32 S 4g 5.79 .
20 Zr 4g 33 S 4g 8.77 .
20 Zr 4g 34 S 4g 6.48 .
20 Zr 4g 35 S 4g 7.83 .
20 Zr 4g 36 S 4g 1.89 .
21 Zr 4g 22 Zr 4g 3.85 .
21 Zr 4g 23 Zr 4g 7.73 .
21 Zr 4g 24 Zr 4g 10.17 .
21 Zr 4g 25 Fe 4g 5.69 .
21 Zr 4g 26 Fe 4g 1.98 .
21 Zr 4g 27 Fe 4g 8.89 .
21 Zr 4g 28 Fe 4g 6.81 .
21 Zr 4g 29 S 4g 7.03 .
21 Zr 4g 30 S 4g 5.07 .
21 Zr 4g 31 S 4g 7.08 .
21 Zr 4g 32 S 4g 6.43 .
21 Zr 4g 33 S 4g 3.03 .
21 Zr 4g 34 S 4g 6.88 .
21 Zr 4g 35 S 4g 6.61 .
21 Zr 4g 36 S 4g 8.04 .
22 Zr 4g 23 Zr 4g 10.17 .
22 Zr 4g 24 Zr 4g 7.73 .
22 Zr 4g 25 Fe 4g 1.98 .
22 Zr 4g 26 Fe 4g 5.69 .
22 Zr 4g 27 Fe 4g 6.81 .
22 Zr 4g 28 Fe 4g 8.89 .
22 Zr 4g 29 S 4g 5.07 .
22 Zr 4g 30 S 4g 7.03 .
22 Zr 4g 31 S 4g 6.43 .
22 Zr 4g 32 S 4g 7.08 .
22 Zr 4g 33 S 4g 6.88 .
22 Zr 4g 34 S 4g 3.03 .
22 Zr 4g 35 S 4g 8.04 .
22 Zr 4g 36 S 4g 6.61 .
23 Zr 4g 24 Zr 4g 3.85 .
23 Zr 4g 25 Fe 4g 8.89 .
23 Zr 4g 26 Fe 4g 6.81 .
23 Zr 4g 27 Fe 4g 5.69 .
23 Zr 4g 28 Fe 4g 1.98 .
23 Zr 4g 29 S 4g 7.08 .
23 Zr 4g 30 S 4g 6.43 .
23 Zr 4g 31 S 4g 7.03 .
23 Zr 4g 32 S 4g 5.07 .
23 Zr 4g 33 S 4g 6.61 .
23 Zr 4g 34 S 4g 8.04 .
23 Zr 4g 35 S 4g 3.03 .
23 Zr 4g 36 S 4g 6.88 .
24 Zr 4g 25 Fe 4g 6.81 .
24 Zr 4g 26 Fe 4g 8.89 .
24 Zr 4g 27 Fe 4g 1.98 .
24 Zr 4g 28 Fe 4g 5.69 .
24 Zr 4g 29 S 4g 6.43 .
24 Zr 4g 30 S 4g 7.08 .
24 Zr 4g 31 S 4g 5.07 .
24 Zr 4g 32 S 4g 7.03 .
24 Zr 4g 33 S 4g 8.04 .
24 Zr 4g 34 S 4g 6.61 .
24 Zr 4g 35 S 4g 6.88 .
24 Zr 4g 36 S 4g 3.03 .
25 Fe 4g 26 Fe 4g 7.60 .
25 Fe 4g 27 Fe 4g 6.59 .
25 Fe 4g 28 Fe 4g 10.16 .
25 Fe 4g 29 S 4g 3.09 .
25 Fe 4g 30 S 4g 5.27 .
25 Fe 4g 31 S 4g 7.00 .
25 Fe 4g 32 S 4g 8.00 .
25 Fe 4g 33 S 4g 6.99 .
25 Fe 4g 34 S 4g 1.41 .
25 Fe 4g 35 S 4g 9.37 .
25 Fe 4g 36 S 4g 6.48 .
26 Fe 4g 27 Fe 4g 10.16 .
26 Fe 4g 28 Fe 4g 6.59 .
26 Fe 4g 29 S 4g 5.27 .
26 Fe 4g 30 S 4g 3.09 .
26 Fe 4g 31 S 4g 8.00 .
26 Fe 4g 32 S 4g 7.00 .
26 Fe 4g 33 S 4g 1.41 .
26 Fe 4g 34 S 4g 6.99 .
26 Fe 4g 35 S 4g 6.48 .
26 Fe 4g 36 S 4g 9.37 .
27 Fe 4g 28 Fe 4g 7.60 .
27 Fe 4g 29 S 4g 7.00 .
27 Fe 4g 30 S 4g 8.00 .
27 Fe 4g 31 S 4g 3.09 .
27 Fe 4g 32 S 4g 5.27 .
27 Fe 4g 33 S 4g 9.37 .
27 Fe 4g 34 S 4g 6.48 .
27 Fe 4g 35 S 4g 6.99 .
27 Fe 4g 36 S 4g 1.41 .
28 Fe 4g 29 S 4g 8.00 .
28 Fe 4g 30 S 4g 7.00 .
28 Fe 4g 31 S 4g 5.27 .
28 Fe 4g 32 S 4g 3.09 .
28 Fe 4g 33 S 4g 6.48 .
28 Fe 4g 34 S 4g 9.37 .
28 Fe 4g 35 S 4g 1.41 .
28 Fe 4g 36 S 4g 6.99 .
29 S 4g 30 S 4g 2.54 .
29 S 4g 31 S 4g 8.75 .
29 S 4g 32 S 4g 10.11 .
29 S 4g 33 S 4g 4.00 .
29 S 4g 34 S 4g 2.42 .
29 S 4g 35 S 4g 8.81 .
29 S 4g 36 S 4g 7.45 .
30 S 4g 31 S 4g 10.11 .
30 S 4g 32 S 4g 8.75 .
30 S 4g 33 S 4g 2.42 .
30 S 4g 34 S 4g 4.00 .
30 S 4g 35 S 4g 7.45 .
30 S 4g 36 S 4g 8.81 .
31 S 4g 32 S 4g 2.54 .
31 S 4g 33 S 4g 8.81 .
31 S 4g 34 S 4g 7.45 .
31 S 4g 35 S 4g 4.00 .
31 S 4g 36 S 4g 2.42 .
32 S 4g 33 S 4g 7.45 .
32 S 4g 34 S 4g 8.81 .
32 S 4g 35 S 4g 2.42 .
32 S 4g 36 S 4g 4.00 .
33 S 4g 34 S 4g 5.95 .
33 S 4g 35 S 4g 6.89 .
33 S 4g 36 S 4g 10.13 .
34 S 4g 35 S 4g 10.13 .
34 S 4g 36 S 4g 6.89 .
35 S 4g 36 S 4g 5.95 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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

Materials Project: mp-1207526
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