Material:

Nb19Fe20

ID:

MMD-1118

Explore database:

Compounds with the same formula: Nb19Fe20 (1 entry found)
Compounds with the same elements: Nb-Fe (11 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

trigonal

Space group number

164

Hermann-Mauguin

P-3m1

Hall

-P 3 2"

Point group

-3m

Structure data:

Normalized formula

Nb19Fe20

The number of formula units per unit cell

1

The total number of atoms per unit cell

39

The number of inequivalent sites per unit cell

14

Structure search

MP

Lattice parameters:

a (Å)

4.9295

b (Å)

4.9295

c (Å)

26.9347

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

566.814

Density (g/cm3)

8.443

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-127.7 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Nb19Fe20

1 entry found

Compounds with the same elements: Nb-Fe

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

25.69 μB/cell

Averaged magnetic moment

0.66 μB/atom

Magnetic polarization, Js = μ0Ms

0.53 T (= 421.8 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 Nb 2d 0.333333 0.666667 0.216904 -0.16 . .
2 Nb 2d 0.000000 0.000000 0.549167 -0.16 . .
3 Nb 2c 0.666667 0.333333 0.881397 -0.13 . .
4 Nb 2c 0.333333 0.666667 0.118603 -0.13 . .
5 Nb 2d 0.000000 0.000000 0.450833 -0.16 . .
6 Nb 2d 0.666667 0.333333 0.783096 -0.16 . .
7 Nb 2d 0.666667 0.333333 0.168454 -0.12 . .
8 Nb 2d 0.333333 0.666667 0.500025 -0.09 . .
9 Nb 2d 0.000000 0.000000 0.831673 -0.05 . .
10 Nb 2d 0.000000 0.000000 0.168327 -0.05 . .
11 Nb 2c 0.666667 0.333333 0.499975 -0.09 . .
12 Nb 2c 0.333333 0.666667 0.831546 -0.12 . .
13 Nb 2d 0.333333 0.666667 0.319637 -0.19 . .
14 Nb 2d 0.000000 0.000000 0.652728 -0.20 . .
15 Nb 2c 0.666667 0.333333 0.984154 -0.01 . .
16 Nb 2c 0.333333 0.666667 0.015846 -0.01 . .
17 Nb 2d 0.000000 0.000000 0.347272 -0.20 . .
18 Nb 2d 0.666667 0.333333 0.680363 -0.19 . .
19 Nb 1a 0.000000 0.000000 0.000000 -0.16 . .
20 Fe 6i 0.340690 0.170345 0.079012 1.38 . .
21 Fe 6i 0.999808 0.499904 0.408624 1.54 . .
22 Fe 6i 0.666215 0.833107 0.741337 1.52 . .
23 Fe 6i 0.829655 0.659310 0.079012 1.38 . .
24 Fe 6i 0.500096 0.000192 0.408624 1.54 . .
25 Fe 6i 0.166893 0.333785 0.741337 1.52 . .
26 Fe 6i 0.829655 0.170345 0.079012 1.38 . .
27 Fe 6i 0.500096 0.499904 0.408624 1.54 . .
28 Fe 6i 0.166893 0.833107 0.741337 1.52 . .
29 Fe 6i 0.333785 0.166893 0.258663 1.52 . .
30 Fe 6i 0.000192 0.500096 0.591376 1.54 . .
31 Fe 6i 0.659310 0.829655 0.920988 1.38 . .
32 Fe 6i 0.833107 0.666215 0.258663 1.52 . .
33 Fe 6i 0.499904 0.999808 0.591376 1.54 . .
34 Fe 6i 0.170345 0.340690 0.920988 1.38 . .
35 Fe 6i 0.833107 0.166893 0.258663 1.52 . .
36 Fe 6i 0.499904 0.500096 0.591376 1.54 . .
37 Fe 6i 0.170345 0.829655 0.920988 1.38 . .
38 Fe 2d 0.666667 0.333333 0.333795 1.66 . .
39 Fe 2d 0.333333 0.666667 0.666205 1.66 . .
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 Nb 2d 2 Nb 2d 9.39 .
1 Nb 2d 3 Nb 2c 9.47 .
1 Nb 2d 4 Nb 2c 2.65 .
1 Nb 2d 5 Nb 2d 6.91 .
1 Nb 2d 6 Nb 2d 12.03 .
1 Nb 2d 7 Nb 2d 3.13 .
1 Nb 2d 8 Nb 2d 7.63 .
1 Nb 2d 9 Nb 2d 10.76 .
1 Nb 2d 10 Nb 2d 3.13 .
1 Nb 2d 11 Nb 2c 8.14 .
1 Nb 2d 12 Nb 2c 10.38 .
1 Nb 2d 13 Nb 2d 2.77 .
1 Nb 2d 14 Nb 2d 12.08 .
1 Nb 2d 15 Nb 2c 6.88 .
1 Nb 2d 16 Nb 2c 5.42 .
1 Nb 2d 17 Nb 2d 4.52 .
1 Nb 2d 18 Nb 2d 12.80 .
1 Nb 2d 19 Nb 1a 6.50 .
1 Nb 2d 20 Fe 6i 4.46 .
1 Nb 2d 21 Fe 6i 5.36 .
1 Nb 2d 22 Fe 6i 12.89 .
1 Nb 2d 23 Fe 6i 4.46 .
1 Nb 2d 24 Fe 6i 5.36 .
1 Nb 2d 25 Fe 6i 12.89 .
1 Nb 2d 26 Fe 6i 4.46 .
1 Nb 2d 27 Fe 6i 5.36 .
1 Nb 2d 28 Fe 6i 12.89 .
1 Nb 2d 29 Fe 6i 2.71 .
1 Nb 2d 30 Fe 6i 10.19 .
1 Nb 2d 31 Fe 6i 8.09 .
1 Nb 2d 32 Fe 6i 2.71 .
1 Nb 2d 33 Fe 6i 10.19 .
1 Nb 2d 34 Fe 6i 8.09 .
1 Nb 2d 35 Fe 6i 2.71 .
1 Nb 2d 36 Fe 6i 10.19 .
1 Nb 2d 37 Fe 6i 8.09 .
1 Nb 2d 38 Fe 2d 4.24 .
1 Nb 2d 39 Fe 2d 12.10 .
2 Nb 2d 3 Nb 2c 9.39 .
2 Nb 2d 4 Nb 2c 11.94 .
2 Nb 2d 5 Nb 2d 2.65 .
2 Nb 2d 6 Nb 2d 6.91 .
2 Nb 2d 7 Nb 2d 10.64 .
2 Nb 2d 8 Nb 2d 3.14 .
2 Nb 2d 9 Nb 2d 7.61 .
2 Nb 2d 10 Nb 2d 10.26 .
2 Nb 2d 11 Nb 2c 3.14 .
2 Nb 2d 12 Nb 2c 8.12 .
2 Nb 2d 13 Nb 2d 6.81 .
2 Nb 2d 14 Nb 2d 2.79 .
2 Nb 2d 15 Nb 2c 12.06 .
2 Nb 2d 16 Nb 2c 12.89 .
2 Nb 2d 17 Nb 2d 5.44 .
2 Nb 2d 18 Nb 2d 4.54 .
2 Nb 2d 19 Nb 1a 12.14 .
2 Nb 2d 20 Fe 6i 12.75 .
2 Nb 2d 21 Fe 6i 4.52 .
2 Nb 2d 22 Fe 6i 5.37 .
2 Nb 2d 23 Fe 6i 12.75 .
2 Nb 2d 24 Fe 6i 4.52 .
2 Nb 2d 25 Fe 6i 5.37 .
2 Nb 2d 26 Fe 6i 12.75 .
2 Nb 2d 27 Fe 6i 4.52 .
2 Nb 2d 28 Fe 6i 5.37 .
2 Nb 2d 29 Fe 6i 7.95 .
2 Nb 2d 30 Fe 6i 2.71 .
2 Nb 2d 31 Fe 6i 10.12 .
2 Nb 2d 32 Fe 6i 7.95 .
2 Nb 2d 33 Fe 6i 2.71 .
2 Nb 2d 34 Fe 6i 10.12 .
2 Nb 2d 35 Fe 6i 7.95 .
2 Nb 2d 36 Fe 6i 2.71 .
2 Nb 2d 37 Fe 6i 10.12 .
2 Nb 2d 38 Fe 2d 6.46 .
2 Nb 2d 39 Fe 2d 4.25 .
3 Nb 2c 4 Nb 2c 6.99 .
3 Nb 2c 5 Nb 2d 11.94 .
3 Nb 2c 6 Nb 2d 2.65 .
3 Nb 2c 7 Nb 2d 7.73 .
3 Nb 2c 8 Nb 2d 10.66 .
3 Nb 2c 9 Nb 2d 3.15 .
3 Nb 2c 10 Nb 2d 8.24 .
3 Nb 2c 11 Nb 2c 10.27 .
3 Nb 2c 12 Nb 2c 3.15 .
3 Nb 2c 13 Nb 2d 12.14 .
3 Nb 2c 14 Nb 2d 6.78 .
3 Nb 2c 15 Nb 2c 2.77 .
3 Nb 2c 16 Nb 2c 4.61 .
3 Nb 2c 17 Nb 2d 12.87 .
3 Nb 2c 18 Nb 2d 5.41 .
3 Nb 2c 19 Nb 1a 4.28 .
3 Nb 2c 20 Fe 6i 5.50 .
3 Nb 2c 21 Fe 6i 12.81 .
3 Nb 2c 22 Fe 6i 4.51 .
3 Nb 2c 23 Fe 6i 5.50 .
3 Nb 2c 24 Fe 6i 12.81 .
3 Nb 2c 25 Fe 6i 4.51 .
3 Nb 2c 26 Fe 6i 5.50 .
3 Nb 2c 27 Fe 6i 12.81 .
3 Nb 2c 28 Fe 6i 4.51 .
3 Nb 2c 29 Fe 6i 10.26 .
3 Nb 2c 30 Fe 6i 7.94 .
3 Nb 2c 31 Fe 6i 2.69 .
3 Nb 2c 32 Fe 6i 10.26 .
3 Nb 2c 33 Fe 6i 7.94 .
3 Nb 2c 34 Fe 6i 2.69 .
3 Nb 2c 35 Fe 6i 10.26 .
3 Nb 2c 36 Fe 6i 7.94 .
3 Nb 2c 37 Fe 6i 2.69 .
3 Nb 2c 38 Fe 2d 12.19 .
3 Nb 2c 39 Fe 2d 6.46 .
4 Nb 2c 5 Nb 2d 9.39 .
4 Nb 2c 6 Nb 2d 9.47 .
4 Nb 2c 7 Nb 2d 3.15 .
4 Nb 2c 8 Nb 2d 10.27 .
4 Nb 2c 9 Nb 2d 8.24 .
4 Nb 2c 10 Nb 2d 3.15 .
4 Nb 2c 11 Nb 2c 10.66 .
4 Nb 2c 12 Nb 2c 7.73 .
4 Nb 2c 13 Nb 2d 5.41 .
4 Nb 2c 14 Nb 2d 12.87 .
4 Nb 2c 15 Nb 2c 4.61 .
4 Nb 2c 16 Nb 2c 2.77 .
4 Nb 2c 17 Nb 2d 6.78 .
4 Nb 2c 18 Nb 2d 12.14 .
4 Nb 2c 19 Nb 1a 4.28 .
4 Nb 2c 20 Fe 6i 2.69 .
4 Nb 2c 21 Fe 6i 7.94 .
4 Nb 2c 22 Fe 6i 10.26 .
4 Nb 2c 23 Fe 6i 2.69 .
4 Nb 2c 24 Fe 6i 7.94 .
4 Nb 2c 25 Fe 6i 10.26 .
4 Nb 2c 26 Fe 6i 2.69 .
4 Nb 2c 27 Fe 6i 7.94 .
4 Nb 2c 28 Fe 6i 10.26 .
4 Nb 2c 29 Fe 6i 4.51 .
4 Nb 2c 30 Fe 6i 12.81 .
4 Nb 2c 31 Fe 6i 5.50 .
4 Nb 2c 32 Fe 6i 4.51 .
4 Nb 2c 33 Fe 6i 12.81 .
4 Nb 2c 34 Fe 6i 5.50 .
4 Nb 2c 35 Fe 6i 4.51 .
4 Nb 2c 36 Fe 6i 12.81 .
4 Nb 2c 37 Fe 6i 5.50 .
4 Nb 2c 38 Fe 2d 6.46 .
4 Nb 2c 39 Fe 2d 12.19 .
5 Nb 2d 6 Nb 2d 9.39 .
5 Nb 2d 7 Nb 2d 8.12 .
5 Nb 2d 8 Nb 2d 3.14 .
5 Nb 2d 9 Nb 2d 10.26 .
5 Nb 2d 10 Nb 2d 7.61 .
5 Nb 2d 11 Nb 2c 3.14 .
5 Nb 2d 12 Nb 2c 10.64 .
5 Nb 2d 13 Nb 2d 4.54 .
5 Nb 2d 14 Nb 2d 5.44 .
5 Nb 2d 15 Nb 2c 12.89 .
5 Nb 2d 16 Nb 2c 12.06 .
5 Nb 2d 17 Nb 2d 2.79 .
5 Nb 2d 18 Nb 2d 6.81 .
5 Nb 2d 19 Nb 1a 12.14 .
5 Nb 2d 20 Fe 6i 10.12 .
5 Nb 2d 21 Fe 6i 2.71 .
5 Nb 2d 22 Fe 6i 7.95 .
5 Nb 2d 23 Fe 6i 10.12 .
5 Nb 2d 24 Fe 6i 2.71 .
5 Nb 2d 25 Fe 6i 7.95 .
5 Nb 2d 26 Fe 6i 10.12 .
5 Nb 2d 27 Fe 6i 2.71 .
5 Nb 2d 28 Fe 6i 7.95 .
5 Nb 2d 29 Fe 6i 5.37 .
5 Nb 2d 30 Fe 6i 4.52 .
5 Nb 2d 31 Fe 6i 12.75 .
5 Nb 2d 32 Fe 6i 5.37 .
5 Nb 2d 33 Fe 6i 4.52 .
5 Nb 2d 34 Fe 6i 12.75 .
5 Nb 2d 35 Fe 6i 5.37 .
5 Nb 2d 36 Fe 6i 4.52 .
5 Nb 2d 37 Fe 6i 12.75 .
5 Nb 2d 38 Fe 2d 4.25 .
5 Nb 2d 39 Fe 2d 6.46 .
6 Nb 2d 7 Nb 2d 10.38 .
6 Nb 2d 8 Nb 2d 8.14 .
6 Nb 2d 9 Nb 2d 3.13 .
6 Nb 2d 10 Nb 2d 10.76 .
6 Nb 2d 11 Nb 2c 7.63 .
6 Nb 2d 12 Nb 2c 3.13 .
6 Nb 2d 13 Nb 2d 12.80 .
6 Nb 2d 14 Nb 2d 4.52 .
6 Nb 2d 15 Nb 2c 5.42 .
6 Nb 2d 16 Nb 2c 6.88 .
6 Nb 2d 17 Nb 2d 12.08 .
6 Nb 2d 18 Nb 2d 2.77 .
6 Nb 2d 19 Nb 1a 6.50 .
6 Nb 2d 20 Fe 6i 8.09 .
6 Nb 2d 21 Fe 6i 10.19 .
6 Nb 2d 22 Fe 6i 2.71 .
6 Nb 2d 23 Fe 6i 8.09 .
6 Nb 2d 24 Fe 6i 10.19 .
6 Nb 2d 25 Fe 6i 2.71 .
6 Nb 2d 26 Fe 6i 8.09 .
6 Nb 2d 27 Fe 6i 10.19 .
6 Nb 2d 28 Fe 6i 2.71 .
6 Nb 2d 29 Fe 6i 12.89 .
6 Nb 2d 30 Fe 6i 5.36 .
6 Nb 2d 31 Fe 6i 4.46 .
6 Nb 2d 32 Fe 6i 12.89 .
6 Nb 2d 33 Fe 6i 5.36 .
6 Nb 2d 34 Fe 6i 4.46 .
6 Nb 2d 35 Fe 6i 12.89 .
6 Nb 2d 36 Fe 6i 5.36 .
6 Nb 2d 37 Fe 6i 4.46 .
6 Nb 2d 38 Fe 2d 12.10 .
6 Nb 2d 39 Fe 2d 4.24 .
7 Nb 2d 8 Nb 2d 9.37 .
7 Nb 2d 9 Nb 2d 9.51 .
7 Nb 2d 10 Nb 2d 2.85 .
7 Nb 2d 11 Nb 2c 8.93 .
7 Nb 2d 12 Nb 2c 9.51 .
7 Nb 2d 13 Nb 2d 4.97 .
7 Nb 2d 14 Nb 2d 13.35 .
7 Nb 2d 15 Nb 2c 4.96 .
7 Nb 2d 16 Nb 2c 5.00 .
7 Nb 2d 17 Nb 2d 5.59 .
7 Nb 2d 18 Nb 2d 13.15 .
7 Nb 2d 19 Nb 1a 5.36 .
7 Nb 2d 20 Fe 6i 2.78 .
7 Nb 2d 21 Fe 6i 6.62 .
7 Nb 2d 22 Fe 6i 11.77 .
7 Nb 2d 23 Fe 6i 2.78 .
7 Nb 2d 24 Fe 6i 6.62 .
7 Nb 2d 25 Fe 6i 11.77 .
7 Nb 2d 26 Fe 6i 2.78 .
7 Nb 2d 27 Fe 6i 6.62 .
7 Nb 2d 28 Fe 6i 11.77 .
7 Nb 2d 29 Fe 6i 2.81 .
7 Nb 2d 30 Fe 6i 11.48 .
7 Nb 2d 31 Fe 6i 7.11 .
7 Nb 2d 32 Fe 6i 2.81 .
7 Nb 2d 33 Fe 6i 11.48 .
7 Nb 2d 34 Fe 6i 7.11 .
7 Nb 2d 35 Fe 6i 2.81 .
7 Nb 2d 36 Fe 6i 11.48 .
7 Nb 2d 37 Fe 6i 7.11 .
7 Nb 2d 38 Fe 2d 4.45 .
7 Nb 2d 39 Fe 2d 13.71 .
8 Nb 2d 9 Nb 2d 9.38 .
8 Nb 2d 10 Nb 2d 9.38 .
8 Nb 2d 11 Nb 2c 2.85 .
8 Nb 2d 12 Nb 2c 8.93 .
8 Nb 2d 13 Nb 2d 4.86 .
8 Nb 2d 14 Nb 2d 5.00 .
8 Nb 2d 15 Nb 2c 13.35 .
8 Nb 2d 16 Nb 2c 13.04 .
8 Nb 2d 17 Nb 2d 5.00 .
8 Nb 2d 18 Nb 2d 5.63 .
8 Nb 2d 19 Nb 1a 13.76 .
8 Nb 2d 20 Fe 6i 11.60 .
8 Nb 2d 21 Fe 6i 2.84 .
8 Nb 2d 22 Fe 6i 6.65 .
8 Nb 2d 23 Fe 6i 11.60 .
8 Nb 2d 24 Fe 6i 2.84 .
8 Nb 2d 25 Fe 6i 6.65 .
8 Nb 2d 26 Fe 6i 11.60 .
8 Nb 2d 27 Fe 6i 2.84 .
8 Nb 2d 28 Fe 6i 6.65 .
8 Nb 2d 29 Fe 6i 6.95 .
8 Nb 2d 30 Fe 6i 2.84 .
8 Nb 2d 31 Fe 6i 11.42 .
8 Nb 2d 32 Fe 6i 6.95 .
8 Nb 2d 33 Fe 6i 2.84 .
8 Nb 2d 34 Fe 6i 11.42 .
8 Nb 2d 35 Fe 6i 6.95 .
8 Nb 2d 36 Fe 6i 2.84 .
8 Nb 2d 37 Fe 6i 11.42 .
8 Nb 2d 38 Fe 2d 5.31 .
8 Nb 2d 39 Fe 2d 4.48 .
9 Nb 2d 10 Nb 2d 9.07 .
9 Nb 2d 11 Nb 2c 9.38 .
9 Nb 2d 12 Nb 2c 2.85 .
9 Nb 2d 13 Nb 2d 13.45 .
9 Nb 2d 14 Nb 2d 4.82 .
9 Nb 2d 15 Nb 2c 5.00 .
9 Nb 2d 16 Nb 2c 5.72 .
9 Nb 2d 17 Nb 2d 13.05 .
9 Nb 2d 18 Nb 2d 4.97 .
9 Nb 2d 19 Nb 1a 4.53 .
9 Nb 2d 20 Fe 6i 6.82 .
9 Nb 2d 21 Fe 6i 11.66 .
9 Nb 2d 22 Fe 6i 2.82 .
9 Nb 2d 23 Fe 6i 6.82 .
9 Nb 2d 24 Fe 6i 11.66 .
9 Nb 2d 25 Fe 6i 2.82 .
9 Nb 2d 26 Fe 6i 6.82 .
9 Nb 2d 27 Fe 6i 11.66 .
9 Nb 2d 28 Fe 6i 2.82 .
9 Nb 2d 29 Fe 6i 11.59 .
9 Nb 2d 30 Fe 6i 6.93 .
9 Nb 2d 31 Fe 6i 2.81 .
9 Nb 2d 32 Fe 6i 11.59 .
9 Nb 2d 33 Fe 6i 6.93 .
9 Nb 2d 34 Fe 6i 2.81 .
9 Nb 2d 35 Fe 6i 11.59 .
9 Nb 2d 36 Fe 6i 6.93 .
9 Nb 2d 37 Fe 6i 2.81 .
9 Nb 2d 38 Fe 2d 13.71 .
9 Nb 2d 39 Fe 2d 5.29 .
10 Nb 2d 11 Nb 2c 9.38 .
10 Nb 2d 12 Nb 2c 9.51 .
10 Nb 2d 13 Nb 2d 4.97 .
10 Nb 2d 14 Nb 2d 13.05 .
10 Nb 2d 15 Nb 2c 5.72 .
10 Nb 2d 16 Nb 2c 5.00 .
10 Nb 2d 17 Nb 2d 4.82 .
10 Nb 2d 18 Nb 2d 13.45 .
10 Nb 2d 19 Nb 1a 4.53 .
10 Nb 2d 20 Fe 6i 2.81 .
10 Nb 2d 21 Fe 6i 6.93 .
10 Nb 2d 22 Fe 6i 11.59 .
10 Nb 2d 23 Fe 6i 2.81 .
10 Nb 2d 24 Fe 6i 6.93 .
10 Nb 2d 25 Fe 6i 11.59 .
10 Nb 2d 26 Fe 6i 2.81 .
10 Nb 2d 27 Fe 6i 6.93 .
10 Nb 2d 28 Fe 6i 11.59 .
10 Nb 2d 29 Fe 6i 2.82 .
10 Nb 2d 30 Fe 6i 11.66 .
10 Nb 2d 31 Fe 6i 6.82 .
10 Nb 2d 32 Fe 6i 2.82 .
10 Nb 2d 33 Fe 6i 11.66 .
10 Nb 2d 34 Fe 6i 6.82 .
10 Nb 2d 35 Fe 6i 2.82 .
10 Nb 2d 36 Fe 6i 11.66 .
10 Nb 2d 37 Fe 6i 6.82 .
10 Nb 2d 38 Fe 2d 5.29 .
10 Nb 2d 39 Fe 2d 13.71 .
11 Nb 2c 12 Nb 2c 9.37 .
11 Nb 2c 13 Nb 2d 5.63 .
11 Nb 2c 14 Nb 2d 5.00 .
11 Nb 2c 15 Nb 2c 13.04 .
11 Nb 2c 16 Nb 2c 13.35 .
11 Nb 2c 17 Nb 2d 5.00 .
11 Nb 2c 18 Nb 2d 4.86 .
11 Nb 2c 19 Nb 1a 13.76 .
11 Nb 2c 20 Fe 6i 11.42 .
11 Nb 2c 21 Fe 6i 2.84 .
11 Nb 2c 22 Fe 6i 6.95 .
11 Nb 2c 23 Fe 6i 11.42 .
11 Nb 2c 24 Fe 6i 2.84 .
11 Nb 2c 25 Fe 6i 6.95 .
11 Nb 2c 26 Fe 6i 11.42 .
11 Nb 2c 27 Fe 6i 2.84 .
11 Nb 2c 28 Fe 6i 6.95 .
11 Nb 2c 29 Fe 6i 6.65 .
11 Nb 2c 30 Fe 6i 2.84 .
11 Nb 2c 31 Fe 6i 11.60 .
11 Nb 2c 32 Fe 6i 6.65 .
11 Nb 2c 33 Fe 6i 2.84 .
11 Nb 2c 34 Fe 6i 11.60 .
11 Nb 2c 35 Fe 6i 6.65 .
11 Nb 2c 36 Fe 6i 2.84 .
11 Nb 2c 37 Fe 6i 11.60 .
11 Nb 2c 38 Fe 2d 4.48 .
11 Nb 2c 39 Fe 2d 5.31 .
12 Nb 2c 13 Nb 2d 13.15 .
12 Nb 2c 14 Nb 2d 5.59 .
12 Nb 2c 15 Nb 2c 5.00 .
12 Nb 2c 16 Nb 2c 4.96 .
12 Nb 2c 17 Nb 2d 13.35 .
12 Nb 2c 18 Nb 2d 4.97 .
12 Nb 2c 19 Nb 1a 5.36 .
12 Nb 2c 20 Fe 6i 7.11 .
12 Nb 2c 21 Fe 6i 11.48 .
12 Nb 2c 22 Fe 6i 2.81 .
12 Nb 2c 23 Fe 6i 7.11 .
12 Nb 2c 24 Fe 6i 11.48 .
12 Nb 2c 25 Fe 6i 2.81 .
12 Nb 2c 26 Fe 6i 7.11 .
12 Nb 2c 27 Fe 6i 11.48 .
12 Nb 2c 28 Fe 6i 2.81 .
12 Nb 2c 29 Fe 6i 11.77 .
12 Nb 2c 30 Fe 6i 6.62 .
12 Nb 2c 31 Fe 6i 2.78 .
12 Nb 2c 32 Fe 6i 11.77 .
12 Nb 2c 33 Fe 6i 6.62 .
12 Nb 2c 34 Fe 6i 2.78 .
12 Nb 2c 35 Fe 6i 11.77 .
12 Nb 2c 36 Fe 6i 6.62 .
12 Nb 2c 37 Fe 6i 2.78 .
12 Nb 2c 38 Fe 2d 13.71 .
12 Nb 2c 39 Fe 2d 4.45 .
13 Nb 2d 14 Nb 2d 9.41 .
13 Nb 2d 15 Nb 2c 9.47 .
13 Nb 2d 16 Nb 2c 8.18 .
13 Nb 2d 17 Nb 2d 2.94 .
13 Nb 2d 18 Nb 2d 10.12 .
13 Nb 2d 19 Nb 1a 9.07 .
13 Nb 2d 20 Fe 6i 6.93 .
13 Nb 2d 21 Fe 6i 2.79 .
13 Nb 2d 22 Fe 6i 11.45 .
13 Nb 2d 23 Fe 6i 6.93 .
13 Nb 2d 24 Fe 6i 2.79 .
13 Nb 2d 25 Fe 6i 11.45 .
13 Nb 2d 26 Fe 6i 6.93 .
13 Nb 2d 27 Fe 6i 2.79 .
13 Nb 2d 28 Fe 6i 11.45 .
13 Nb 2d 29 Fe 6i 2.96 .
13 Nb 2d 30 Fe 6i 7.46 .
13 Nb 2d 31 Fe 6i 10.83 .
13 Nb 2d 32 Fe 6i 2.96 .
13 Nb 2d 33 Fe 6i 7.46 .
13 Nb 2d 34 Fe 6i 10.83 .
13 Nb 2d 35 Fe 6i 2.96 .
13 Nb 2d 36 Fe 6i 7.46 .
13 Nb 2d 37 Fe 6i 10.83 .
13 Nb 2d 38 Fe 2d 2.87 .
13 Nb 2d 39 Fe 2d 9.33 .
14 Nb 2d 15 Nb 2c 9.37 .
14 Nb 2d 16 Nb 2c 10.19 .
14 Nb 2d 17 Nb 2d 8.23 .
14 Nb 2d 18 Nb 2d 2.94 .
14 Nb 2d 19 Nb 1a 9.35 .
14 Nb 2d 20 Fe 6i 11.57 .
14 Nb 2d 21 Fe 6i 7.02 .
14 Nb 2d 22 Fe 6i 2.78 .
14 Nb 2d 23 Fe 6i 11.57 .
14 Nb 2d 24 Fe 6i 7.02 .
14 Nb 2d 25 Fe 6i 2.78 .
14 Nb 2d 26 Fe 6i 11.57 .
14 Nb 2d 27 Fe 6i 7.02 .
14 Nb 2d 28 Fe 6i 2.78 .
14 Nb 2d 29 Fe 6i 10.71 .
14 Nb 2d 30 Fe 6i 2.97 .
14 Nb 2d 31 Fe 6i 7.37 .
14 Nb 2d 32 Fe 6i 10.71 .
14 Nb 2d 33 Fe 6i 2.97 .
14 Nb 2d 34 Fe 6i 7.37 .
14 Nb 2d 35 Fe 6i 10.71 .
14 Nb 2d 36 Fe 6i 2.97 .
14 Nb 2d 37 Fe 6i 7.37 .
14 Nb 2d 38 Fe 2d 9.05 .
14 Nb 2d 39 Fe 2d 2.87 .
15 Nb 2c 16 Nb 2c 2.97 .
15 Nb 2c 17 Nb 2d 10.19 .
15 Nb 2c 18 Nb 2d 8.18 .
15 Nb 2c 19 Nb 1a 2.88 .
15 Nb 2c 20 Fe 6i 2.91 .
15 Nb 2c 21 Fe 6i 11.52 .
15 Nb 2c 22 Fe 6i 6.99 .
15 Nb 2c 23 Fe 6i 2.91 .
15 Nb 2c 24 Fe 6i 11.52 .
15 Nb 2c 25 Fe 6i 6.99 .
15 Nb 2c 26 Fe 6i 2.91 .
15 Nb 2c 27 Fe 6i 11.52 .
15 Nb 2c 28 Fe 6i 6.99 .
15 Nb 2c 29 Fe 6i 7.53 .
15 Nb 2c 30 Fe 6i 10.67 .
15 Nb 2c 31 Fe 6i 3.00 .
15 Nb 2c 32 Fe 6i 7.53 .
15 Nb 2c 33 Fe 6i 10.67 .
15 Nb 2c 34 Fe 6i 3.00 .
15 Nb 2c 35 Fe 6i 7.53 .
15 Nb 2c 36 Fe 6i 10.67 .
15 Nb 2c 37 Fe 6i 3.00 .
15 Nb 2c 38 Fe 2d 9.42 .
15 Nb 2c 39 Fe 2d 9.02 .
16 Nb 2c 17 Nb 2d 9.37 .
16 Nb 2c 18 Nb 2d 9.47 .
16 Nb 2c 19 Nb 1a 2.88 .
16 Nb 2c 20 Fe 6i 3.00 .
16 Nb 2c 21 Fe 6i 10.67 .
16 Nb 2c 22 Fe 6i 7.53 .
16 Nb 2c 23 Fe 6i 3.00 .
16 Nb 2c 24 Fe 6i 10.67 .
16 Nb 2c 25 Fe 6i 7.53 .
16 Nb 2c 26 Fe 6i 3.00 .
16 Nb 2c 27 Fe 6i 10.67 .
16 Nb 2c 28 Fe 6i 7.53 .
16 Nb 2c 29 Fe 6i 6.99 .
16 Nb 2c 30 Fe 6i 11.52 .
16 Nb 2c 31 Fe 6i 2.91 .
16 Nb 2c 32 Fe 6i 6.99 .
16 Nb 2c 33 Fe 6i 11.52 .
16 Nb 2c 34 Fe 6i 2.91 .
16 Nb 2c 35 Fe 6i 6.99 .
16 Nb 2c 36 Fe 6i 11.52 .
16 Nb 2c 37 Fe 6i 2.91 .
16 Nb 2c 38 Fe 2d 9.02 .
16 Nb 2c 39 Fe 2d 9.42 .
17 Nb 2d 18 Nb 2d 9.41 .
17 Nb 2d 19 Nb 1a 9.35 .
17 Nb 2d 20 Fe 6i 7.37 .
17 Nb 2d 21 Fe 6i 2.97 .
17 Nb 2d 22 Fe 6i 10.71 .
17 Nb 2d 23 Fe 6i 7.37 .
17 Nb 2d 24 Fe 6i 2.97 .
17 Nb 2d 25 Fe 6i 10.71 .
17 Nb 2d 26 Fe 6i 7.37 .
17 Nb 2d 27 Fe 6i 2.97 .
17 Nb 2d 28 Fe 6i 10.71 .
17 Nb 2d 29 Fe 6i 2.78 .
17 Nb 2d 30 Fe 6i 7.02 .
17 Nb 2d 31 Fe 6i 11.57 .
17 Nb 2d 32 Fe 6i 2.78 .
17 Nb 2d 33 Fe 6i 7.02 .
17 Nb 2d 34 Fe 6i 11.57 .
17 Nb 2d 35 Fe 6i 2.78 .
17 Nb 2d 36 Fe 6i 7.02 .
17 Nb 2d 37 Fe 6i 11.57 .
17 Nb 2d 38 Fe 2d 2.87 .
17 Nb 2d 39 Fe 2d 9.05 .
18 Nb 2d 19 Nb 1a 9.07 .
18 Nb 2d 20 Fe 6i 10.83 .
18 Nb 2d 21 Fe 6i 7.46 .
18 Nb 2d 22 Fe 6i 2.96 .
18 Nb 2d 23 Fe 6i 10.83 .
18 Nb 2d 24 Fe 6i 7.46 .
18 Nb 2d 25 Fe 6i 2.96 .
18 Nb 2d 26 Fe 6i 10.83 .
18 Nb 2d 27 Fe 6i 7.46 .
18 Nb 2d 28 Fe 6i 2.96 .
18 Nb 2d 29 Fe 6i 11.45 .
18 Nb 2d 30 Fe 6i 2.79 .
18 Nb 2d 31 Fe 6i 6.93 .
18 Nb 2d 32 Fe 6i 11.45 .
18 Nb 2d 33 Fe 6i 2.79 .
18 Nb 2d 34 Fe 6i 6.93 .
18 Nb 2d 35 Fe 6i 11.45 .
18 Nb 2d 36 Fe 6i 2.79 .
18 Nb 2d 37 Fe 6i 6.93 .
18 Nb 2d 38 Fe 2d 9.33 .
18 Nb 2d 39 Fe 2d 2.87 .
19 Nb 1a 20 Fe 6i 2.58 .
19 Nb 1a 21 Fe 6i 11.28 .
19 Nb 1a 22 Fe 6i 7.11 .
19 Nb 1a 23 Fe 6i 2.58 .
19 Nb 1a 24 Fe 6i 11.28 .
19 Nb 1a 25 Fe 6i 7.11 .
19 Nb 1a 26 Fe 6i 2.58 .
19 Nb 1a 27 Fe 6i 11.28 .
19 Nb 1a 28 Fe 6i 7.11 .
19 Nb 1a 29 Fe 6i 7.11 .
19 Nb 1a 30 Fe 6i 11.28 .
19 Nb 1a 31 Fe 6i 2.58 .
19 Nb 1a 32 Fe 6i 7.11 .
19 Nb 1a 33 Fe 6i 11.28 .
19 Nb 1a 34 Fe 6i 2.58 .
19 Nb 1a 35 Fe 6i 7.11 .
19 Nb 1a 36 Fe 6i 11.28 .
19 Nb 1a 37 Fe 6i 2.58 .
19 Nb 1a 38 Fe 2d 9.43 .
19 Nb 1a 39 Fe 2d 9.43 .
20 Fe 6i 21 Fe 6i 9.31 .
20 Fe 6i 22 Fe 6i 9.53 .
20 Fe 6i 23 Fe 6i 2.41 .
20 Fe 6i 24 Fe 6i 8.99 .
20 Fe 6i 25 Fe 6i 9.21 .
20 Fe 6i 26 Fe 6i 2.41 .
20 Fe 6i 27 Fe 6i 8.99 .
20 Fe 6i 28 Fe 6i 9.21 .
20 Fe 6i 29 Fe 6i 4.84 .
20 Fe 6i 30 Fe 6i 13.43 .
20 Fe 6i 31 Fe 6i 5.10 .
20 Fe 6i 32 Fe 6i 5.42 .
20 Fe 6i 33 Fe 6i 13.21 .
20 Fe 6i 34 Fe 6i 4.50 .
20 Fe 6i 35 Fe 6i 5.42 .
20 Fe 6i 36 Fe 6i 13.21 .
20 Fe 6i 37 Fe 6i 4.50 .
20 Fe 6i 38 Fe 2d 7.00 .
20 Fe 6i 39 Fe 2d 11.39 .
21 Fe 6i 22 Fe 6i 9.40 .
21 Fe 6i 23 Fe 6i 8.99 .
21 Fe 6i 24 Fe 6i 2.46 .
21 Fe 6i 25 Fe 6i 9.07 .
21 Fe 6i 26 Fe 6i 8.99 .
21 Fe 6i 27 Fe 6i 2.46 .
21 Fe 6i 28 Fe 6i 9.07 .
21 Fe 6i 29 Fe 6i 4.94 .
21 Fe 6i 30 Fe 6i 4.92 .
21 Fe 6i 31 Fe 6i 13.43 .
21 Fe 6i 32 Fe 6i 4.28 .
21 Fe 6i 33 Fe 6i 5.50 .
21 Fe 6i 34 Fe 6i 13.21 .
21 Fe 6i 35 Fe 6i 4.28 .
21 Fe 6i 36 Fe 6i 5.50 .
21 Fe 6i 37 Fe 6i 13.21 .
21 Fe 6i 38 Fe 2d 2.47 .
21 Fe 6i 39 Fe 2d 7.08 .
22 Fe 6i 23 Fe 6i 9.21 .
22 Fe 6i 24 Fe 6i 9.07 .
22 Fe 6i 25 Fe 6i 2.46 .
22 Fe 6i 26 Fe 6i 9.21 .
22 Fe 6i 27 Fe 6i 9.07 .
22 Fe 6i 28 Fe 6i 2.46 .
22 Fe 6i 29 Fe 6i 13.31 .
22 Fe 6i 30 Fe 6i 4.94 .
22 Fe 6i 31 Fe 6i 4.84 .
22 Fe 6i 32 Fe 6i 13.08 .
22 Fe 6i 33 Fe 6i 4.28 .
22 Fe 6i 34 Fe 6i 5.42 .
22 Fe 6i 35 Fe 6i 13.08 .
22 Fe 6i 36 Fe 6i 4.28 .
22 Fe 6i 37 Fe 6i 5.42 .
22 Fe 6i 38 Fe 2d 11.25 .
22 Fe 6i 39 Fe 2d 2.47 .
23 Fe 6i 24 Fe 6i 9.31 .
23 Fe 6i 25 Fe 6i 9.53 .
23 Fe 6i 26 Fe 6i 2.41 .
23 Fe 6i 27 Fe 6i 8.99 .
23 Fe 6i 28 Fe 6i 9.21 .
23 Fe 6i 29 Fe 6i 5.42 .
23 Fe 6i 30 Fe 6i 13.21 .
23 Fe 6i 31 Fe 6i 4.50 .
23 Fe 6i 32 Fe 6i 4.84 .
23 Fe 6i 33 Fe 6i 13.43 .
23 Fe 6i 34 Fe 6i 5.10 .
23 Fe 6i 35 Fe 6i 5.42 .
23 Fe 6i 36 Fe 6i 13.21 .
23 Fe 6i 37 Fe 6i 4.50 .
23 Fe 6i 38 Fe 2d 7.00 .
23 Fe 6i 39 Fe 2d 11.39 .
24 Fe 6i 25 Fe 6i 9.40 .
24 Fe 6i 26 Fe 6i 8.99 .
24 Fe 6i 27 Fe 6i 2.46 .
24 Fe 6i 28 Fe 6i 9.07 .
24 Fe 6i 29 Fe 6i 4.28 .
24 Fe 6i 30 Fe 6i 5.50 .
24 Fe 6i 31 Fe 6i 13.21 .
24 Fe 6i 32 Fe 6i 4.94 .
24 Fe 6i 33 Fe 6i 4.92 .
24 Fe 6i 34 Fe 6i 13.43 .
24 Fe 6i 35 Fe 6i 4.28 .
24 Fe 6i 36 Fe 6i 5.50 .
24 Fe 6i 37 Fe 6i 13.21 .
24 Fe 6i 38 Fe 2d 2.47 .
24 Fe 6i 39 Fe 2d 7.08 .
25 Fe 6i 26 Fe 6i 9.21 .
25 Fe 6i 27 Fe 6i 9.07 .
25 Fe 6i 28 Fe 6i 2.46 .
25 Fe 6i 29 Fe 6i 13.08 .
25 Fe 6i 30 Fe 6i 4.28 .
25 Fe 6i 31 Fe 6i 5.42 .
25 Fe 6i 32 Fe 6i 13.31 .
25 Fe 6i 33 Fe 6i 4.94 .
25 Fe 6i 34 Fe 6i 4.84 .
25 Fe 6i 35 Fe 6i 13.08 .
25 Fe 6i 36 Fe 6i 4.28 .
25 Fe 6i 37 Fe 6i 5.42 .
25 Fe 6i 38 Fe 2d 11.25 .
25 Fe 6i 39 Fe 2d 2.47 .
26 Fe 6i 27 Fe 6i 9.31 .
26 Fe 6i 28 Fe 6i 9.53 .
26 Fe 6i 29 Fe 6i 5.42 .
26 Fe 6i 30 Fe 6i 13.21 .
26 Fe 6i 31 Fe 6i 4.50 .
26 Fe 6i 32 Fe 6i 5.42 .
26 Fe 6i 33 Fe 6i 13.21 .
26 Fe 6i 34 Fe 6i 4.50 .
26 Fe 6i 35 Fe 6i 4.84 .
26 Fe 6i 36 Fe 6i 13.43 .
26 Fe 6i 37 Fe 6i 5.10 .
26 Fe 6i 38 Fe 2d 7.00 .
26 Fe 6i 39 Fe 2d 11.39 .
27 Fe 6i 28 Fe 6i 9.40 .
27 Fe 6i 29 Fe 6i 4.28 .
27 Fe 6i 30 Fe 6i 5.50 .
27 Fe 6i 31 Fe 6i 13.21 .
27 Fe 6i 32 Fe 6i 4.28 .
27 Fe 6i 33 Fe 6i 5.50 .
27 Fe 6i 34 Fe 6i 13.21 .
27 Fe 6i 35 Fe 6i 4.94 .
27 Fe 6i 36 Fe 6i 4.92 .
27 Fe 6i 37 Fe 6i 13.43 .
27 Fe 6i 38 Fe 2d 2.47 .
27 Fe 6i 39 Fe 2d 7.08 .
28 Fe 6i 29 Fe 6i 13.08 .
28 Fe 6i 30 Fe 6i 4.28 .
28 Fe 6i 31 Fe 6i 5.42 .
28 Fe 6i 32 Fe 6i 13.08 .
28 Fe 6i 33 Fe 6i 4.28 .
28 Fe 6i 34 Fe 6i 5.42 .
28 Fe 6i 35 Fe 6i 13.31 .
28 Fe 6i 36 Fe 6i 4.94 .
28 Fe 6i 37 Fe 6i 4.84 .
28 Fe 6i 38 Fe 2d 11.25 .
28 Fe 6i 39 Fe 2d 2.47 .
29 Fe 6i 30 Fe 6i 9.40 .
29 Fe 6i 31 Fe 6i 9.53 .
29 Fe 6i 32 Fe 6i 2.46 .
29 Fe 6i 33 Fe 6i 9.07 .
29 Fe 6i 34 Fe 6i 9.21 .
29 Fe 6i 35 Fe 6i 2.46 .
29 Fe 6i 36 Fe 6i 9.07 .
29 Fe 6i 37 Fe 6i 9.21 .
29 Fe 6i 38 Fe 2d 2.47 .
29 Fe 6i 39 Fe 2d 11.25 .
30 Fe 6i 31 Fe 6i 9.31 .
30 Fe 6i 32 Fe 6i 9.07 .
30 Fe 6i 33 Fe 6i 2.46 .
30 Fe 6i 34 Fe 6i 8.99 .
30 Fe 6i 35 Fe 6i 9.07 .
30 Fe 6i 36 Fe 6i 2.46 .
30 Fe 6i 37 Fe 6i 8.99 .
30 Fe 6i 38 Fe 2d 7.08 .
30 Fe 6i 39 Fe 2d 2.47 .
31 Fe 6i 32 Fe 6i 9.21 .
31 Fe 6i 33 Fe 6i 8.99 .
31 Fe 6i 34 Fe 6i 2.41 .
31 Fe 6i 35 Fe 6i 9.21 .
31 Fe 6i 36 Fe 6i 8.99 .
31 Fe 6i 37 Fe 6i 2.41 .
31 Fe 6i 38 Fe 2d 11.39 .
31 Fe 6i 39 Fe 2d 7.00 .
32 Fe 6i 33 Fe 6i 9.40 .
32 Fe 6i 34 Fe 6i 9.53 .
32 Fe 6i 35 Fe 6i 2.46 .
32 Fe 6i 36 Fe 6i 9.07 .
32 Fe 6i 37 Fe 6i 9.21 .
32 Fe 6i 38 Fe 2d 2.47 .
32 Fe 6i 39 Fe 2d 11.25 .
33 Fe 6i 34 Fe 6i 9.31 .
33 Fe 6i 35 Fe 6i 9.07 .
33 Fe 6i 36 Fe 6i 2.46 .
33 Fe 6i 37 Fe 6i 8.99 .
33 Fe 6i 38 Fe 2d 7.08 .
33 Fe 6i 39 Fe 2d 2.47 .
34 Fe 6i 35 Fe 6i 9.21 .
34 Fe 6i 36 Fe 6i 8.99 .
34 Fe 6i 37 Fe 6i 2.41 .
34 Fe 6i 38 Fe 2d 11.39 .
34 Fe 6i 39 Fe 2d 7.00 .
35 Fe 6i 36 Fe 6i 9.40 .
35 Fe 6i 37 Fe 6i 9.53 .
35 Fe 6i 38 Fe 2d 2.47 .
35 Fe 6i 39 Fe 2d 11.25 .
36 Fe 6i 37 Fe 6i 9.31 .
36 Fe 6i 38 Fe 2d 7.08 .
36 Fe 6i 39 Fe 2d 2.47 .
37 Fe 6i 38 Fe 2d 11.39 .
37 Fe 6i 39 Fe 2d 7.00 .
38 Fe 2d 39 Fe 2d 9.39 .
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

Materials Project: mp-1221162
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: