Material:

Fe3C

ID:

MMD-1103

Explore database:

Compounds with the same formula: Fe3C (10 entries found)
Compounds with the same elements: Fe-C (19 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

tetragonal

Space group number

121

Hermann-Mauguin

I-42m

Hall

I -4 2

Point group

-42m

Structure data:

Normalized formula

Fe3C

The number of formula units per unit cell

8

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

8.4067

b (Å)

8.4067

c (Å)

4.2241

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

298.531

Density (g/cm3)

7.990

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

124.7 meV/atom

Formation energy above hull

124.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe3C

10 entries found

Compounds with the same elements: Fe-C

19 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

44.74 μB/cell

Averaged magnetic moment

1.40 μB/atom

Magnetic polarization, Js = μ0Ms

1.75 T (= 1392.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.45 MJ/m3 (= 0.83 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.43

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 8g 0.356090 0.000000 0.500000 1.76 . .
2 Fe 8g 0.643910 0.000000 0.500000 1.76 . .
3 Fe 8g 0.000000 0.643910 0.500000 1.76 . .
4 Fe 8g 0.000000 0.356090 0.500000 1.76 . .
5 Fe 8g 0.195749 0.195749 0.797821 1.73 . .
6 Fe 8g 0.804251 0.804251 0.797821 1.73 . .
7 Fe 8g 0.195749 0.804251 0.202179 1.73 . .
8 Fe 8g 0.804251 0.195749 0.202179 1.73 . .
9 Fe 8i 0.901886 0.901886 0.261347 2.03 . .
10 Fe 8i 0.098114 0.098114 0.261347 2.03 . .
11 Fe 8i 0.901886 0.098114 0.738653 2.03 . .
12 Fe 8i 0.098114 0.901886 0.738653 2.03 . .
13 Fe 8i 0.856090 0.500000 0.000000 1.76 . .
14 Fe 8i 0.143910 0.500000 0.000000 1.76 . .
15 Fe 8i 0.500000 0.143910 0.000000 1.76 . .
16 Fe 8i 0.500000 0.856090 0.000000 1.76 . .
17 Fe 8i 0.695749 0.695749 0.297821 1.73 . .
18 Fe 8i 0.304251 0.304251 0.297821 1.73 . .
19 Fe 8i 0.695749 0.304251 0.702179 1.73 . .
20 Fe 8i 0.304251 0.695749 0.702179 1.73 . .
21 Fe 8i 0.401886 0.401886 0.761347 2.03 . .
22 Fe 8i 0.598114 0.598114 0.761347 2.03 . .
23 Fe 8i 0.401886 0.598114 0.238653 2.03 . .
24 Fe 8i 0.598114 0.401886 0.238653 2.03 . .
25 C 8f 0.000000 0.710001 0.000000 -0.12 . .
26 C 8f 0.000000 0.289999 0.000000 -0.12 . .
27 C 8f 0.710001 0.000000 0.000000 -0.12 . .
28 C 8f 0.289999 0.000000 0.000000 -0.12 . .
29 C 8f 0.500000 0.210001 0.500000 -0.12 . .
30 C 8f 0.500000 0.789999 0.500000 -0.12 . .
31 C 8f 0.210001 0.500000 0.500000 -0.12 . .
32 C 8f 0.789999 0.500000 0.500000 -0.12 . .
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 Fe 8g 2 Fe 8g 2.42 .
1 Fe 8g 3 Fe 8g 4.23 .
1 Fe 8g 4 Fe 8g 4.23 .
1 Fe 8g 5 Fe 8g 2.47 .
1 Fe 8g 6 Fe 8g 4.30 .
1 Fe 8g 7 Fe 8g 2.47 .
1 Fe 8g 8 Fe 8g 4.30 .
1 Fe 8g 9 Fe 8i 4.03 .
1 Fe 8g 10 Fe 8i 2.53 .
1 Fe 8g 11 Fe 8i 4.03 .
1 Fe 8g 12 Fe 8i 2.53 .
1 Fe 8g 13 Fe 8i 6.31 .
1 Fe 8g 14 Fe 8i 5.03 .
1 Fe 8g 15 Fe 8i 2.72 .
1 Fe 8g 16 Fe 8i 2.72 .
1 Fe 8g 17 Fe 8i 3.93 .
1 Fe 8g 18 Fe 8i 2.73 .
1 Fe 8g 19 Fe 8i 3.93 .
1 Fe 8g 20 Fe 8i 2.73 .
1 Fe 8g 21 Fe 8i 3.58 .
1 Fe 8g 22 Fe 8i 4.10 .
1 Fe 8g 23 Fe 8i 3.58 .
1 Fe 8g 24 Fe 8i 4.10 .
1 Fe 8g 25 C 8f 4.40 .
1 Fe 8g 26 C 8f 4.40 .
1 Fe 8g 27 C 8f 3.65 .
1 Fe 8g 28 C 8f 2.18 .
1 Fe 8g 29 C 8f 2.14 .
1 Fe 8g 30 C 8f 2.14 .
1 Fe 8g 31 C 8f 4.38 .
1 Fe 8g 32 C 8f 5.57 .
2 Fe 8g 3 Fe 8g 4.23 .
2 Fe 8g 4 Fe 8g 4.23 .
2 Fe 8g 5 Fe 8g 4.30 .
2 Fe 8g 6 Fe 8g 2.47 .
2 Fe 8g 7 Fe 8g 4.30 .
2 Fe 8g 8 Fe 8g 2.47 .
2 Fe 8g 9 Fe 8i 2.53 .
2 Fe 8g 10 Fe 8i 4.03 .
2 Fe 8g 11 Fe 8i 2.53 .
2 Fe 8g 12 Fe 8i 4.03 .
2 Fe 8g 13 Fe 8i 5.03 .
2 Fe 8g 14 Fe 8i 6.31 .
2 Fe 8g 15 Fe 8i 2.72 .
2 Fe 8g 16 Fe 8i 2.72 .
2 Fe 8g 17 Fe 8i 2.73 .
2 Fe 8g 18 Fe 8i 3.93 .
2 Fe 8g 19 Fe 8i 2.73 .
2 Fe 8g 20 Fe 8i 3.93 .
2 Fe 8g 21 Fe 8i 4.10 .
2 Fe 8g 22 Fe 8i 3.58 .
2 Fe 8g 23 Fe 8i 4.10 .
2 Fe 8g 24 Fe 8i 3.58 .
2 Fe 8g 25 C 8f 4.40 .
2 Fe 8g 26 C 8f 4.40 .
2 Fe 8g 27 C 8f 2.18 .
2 Fe 8g 28 C 8f 3.65 .
2 Fe 8g 29 C 8f 2.14 .
2 Fe 8g 30 C 8f 2.14 .
2 Fe 8g 31 C 8f 5.57 .
2 Fe 8g 32 C 8f 4.38 .
3 Fe 8g 4 Fe 8g 2.42 .
3 Fe 8g 5 Fe 8g 4.30 .
3 Fe 8g 6 Fe 8g 2.47 .
3 Fe 8g 7 Fe 8g 2.47 .
3 Fe 8g 8 Fe 8g 4.30 .
3 Fe 8g 9 Fe 8i 2.53 .
3 Fe 8g 10 Fe 8i 4.03 .
3 Fe 8g 11 Fe 8i 4.03 .
3 Fe 8g 12 Fe 8i 2.53 .
3 Fe 8g 13 Fe 8i 2.72 .
3 Fe 8g 14 Fe 8i 2.72 .
3 Fe 8g 15 Fe 8i 6.31 .
3 Fe 8g 16 Fe 8i 5.03 .
3 Fe 8g 17 Fe 8i 2.73 .
3 Fe 8g 18 Fe 8i 3.93 .
3 Fe 8g 19 Fe 8i 3.93 .
3 Fe 8g 20 Fe 8i 2.73 .
3 Fe 8g 21 Fe 8i 4.10 .
3 Fe 8g 22 Fe 8i 3.58 .
3 Fe 8g 23 Fe 8i 3.58 .
3 Fe 8g 24 Fe 8i 4.10 .
3 Fe 8g 25 C 8f 2.18 .
3 Fe 8g 26 C 8f 3.65 .
3 Fe 8g 27 C 8f 4.40 .
3 Fe 8g 28 C 8f 4.40 .
3 Fe 8g 29 C 8f 5.57 .
3 Fe 8g 30 C 8f 4.38 .
3 Fe 8g 31 C 8f 2.14 .
3 Fe 8g 32 C 8f 2.14 .
4 Fe 8g 5 Fe 8g 2.47 .
4 Fe 8g 6 Fe 8g 4.30 .
4 Fe 8g 7 Fe 8g 4.30 .
4 Fe 8g 8 Fe 8g 2.47 .
4 Fe 8g 9 Fe 8i 4.03 .
4 Fe 8g 10 Fe 8i 2.53 .
4 Fe 8g 11 Fe 8i 2.53 .
4 Fe 8g 12 Fe 8i 4.03 .
4 Fe 8g 13 Fe 8i 2.72 .
4 Fe 8g 14 Fe 8i 2.72 .
4 Fe 8g 15 Fe 8i 5.03 .
4 Fe 8g 16 Fe 8i 6.31 .
4 Fe 8g 17 Fe 8i 3.93 .
4 Fe 8g 18 Fe 8i 2.73 .
4 Fe 8g 19 Fe 8i 2.73 .
4 Fe 8g 20 Fe 8i 3.93 .
4 Fe 8g 21 Fe 8i 3.58 .
4 Fe 8g 22 Fe 8i 4.10 .
4 Fe 8g 23 Fe 8i 4.10 .
4 Fe 8g 24 Fe 8i 3.58 .
4 Fe 8g 25 C 8f 3.65 .
4 Fe 8g 26 C 8f 2.18 .
4 Fe 8g 27 C 8f 4.40 .
4 Fe 8g 28 C 8f 4.40 .
4 Fe 8g 29 C 8f 4.38 .
4 Fe 8g 30 C 8f 5.57 .
4 Fe 8g 31 C 8f 2.14 .
4 Fe 8g 32 C 8f 2.14 .
5 Fe 8g 6 Fe 8g 4.65 .
5 Fe 8g 7 Fe 8g 3.71 .
5 Fe 8g 8 Fe 8g 3.71 .
5 Fe 8g 9 Fe 8i 4.00 .
5 Fe 8g 10 Fe 8i 2.28 .
5 Fe 8g 11 Fe 8i 2.62 .
5 Fe 8g 12 Fe 8i 2.62 .
5 Fe 8g 13 Fe 8i 3.93 .
5 Fe 8g 14 Fe 8i 2.73 .
5 Fe 8g 15 Fe 8i 2.73 .
5 Fe 8g 16 Fe 8i 3.93 .
5 Fe 8g 17 Fe 8i 6.31 .
5 Fe 8g 18 Fe 8i 2.47 .
5 Fe 8g 19 Fe 8i 4.32 .
5 Fe 8g 20 Fe 8i 4.32 .
5 Fe 8g 21 Fe 8i 2.46 .
5 Fe 8g 22 Fe 8i 4.79 .
5 Fe 8g 23 Fe 8i 4.23 .
5 Fe 8g 24 Fe 8i 4.23 .
5 Fe 8g 25 C 8f 4.48 .
5 Fe 8g 26 C 8f 2.02 .
5 Fe 8g 27 C 8f 4.48 .
5 Fe 8g 28 C 8f 2.02 .
5 Fe 8g 29 C 8f 2.85 .
5 Fe 8g 30 C 8f 4.45 .
5 Fe 8g 31 C 8f 2.85 .
5 Fe 8g 32 C 8f 4.45 .
6 Fe 8g 7 Fe 8g 3.71 .
6 Fe 8g 8 Fe 8g 3.71 .
6 Fe 8g 9 Fe 8i 2.28 .
6 Fe 8g 10 Fe 8i 4.00 .
6 Fe 8g 11 Fe 8i 2.62 .
6 Fe 8g 12 Fe 8i 2.62 .
6 Fe 8g 13 Fe 8i 2.73 .
6 Fe 8g 14 Fe 8i 3.93 .
6 Fe 8g 15 Fe 8i 3.93 .
6 Fe 8g 16 Fe 8i 2.73 .
6 Fe 8g 17 Fe 8i 2.47 .
6 Fe 8g 18 Fe 8i 6.31 .
6 Fe 8g 19 Fe 8i 4.32 .
6 Fe 8g 20 Fe 8i 4.32 .
6 Fe 8g 21 Fe 8i 4.79 .
6 Fe 8g 22 Fe 8i 2.46 .
6 Fe 8g 23 Fe 8i 4.23 .
6 Fe 8g 24 Fe 8i 4.23 .
6 Fe 8g 25 C 8f 2.02 .
6 Fe 8g 26 C 8f 4.48 .
6 Fe 8g 27 C 8f 2.02 .
6 Fe 8g 28 C 8f 4.48 .
6 Fe 8g 29 C 8f 4.45 .
6 Fe 8g 30 C 8f 2.85 .
6 Fe 8g 31 C 8f 4.45 .
6 Fe 8g 32 C 8f 2.85 .
7 Fe 8g 8 Fe 8g 4.65 .
7 Fe 8g 9 Fe 8i 2.62 .
7 Fe 8g 10 Fe 8i 2.62 .
7 Fe 8g 11 Fe 8i 4.00 .
7 Fe 8g 12 Fe 8i 2.28 .
7 Fe 8g 13 Fe 8i 3.93 .
7 Fe 8g 14 Fe 8i 2.73 .
7 Fe 8g 15 Fe 8i 3.93 .
7 Fe 8g 16 Fe 8i 2.73 .
7 Fe 8g 17 Fe 8i 4.32 .
7 Fe 8g 18 Fe 8i 4.32 .
7 Fe 8g 19 Fe 8i 6.31 .
7 Fe 8g 20 Fe 8i 2.47 .
7 Fe 8g 21 Fe 8i 4.23 .
7 Fe 8g 22 Fe 8i 4.23 .
7 Fe 8g 23 Fe 8i 2.46 .
7 Fe 8g 24 Fe 8i 4.79 .
7 Fe 8g 25 C 8f 2.02 .
7 Fe 8g 26 C 8f 4.48 .
7 Fe 8g 27 C 8f 4.48 .
7 Fe 8g 28 C 8f 2.02 .
7 Fe 8g 29 C 8f 4.45 .
7 Fe 8g 30 C 8f 2.85 .
7 Fe 8g 31 C 8f 2.85 .
7 Fe 8g 32 C 8f 4.45 .
8 Fe 8g 9 Fe 8i 2.62 .
8 Fe 8g 10 Fe 8i 2.62 .
8 Fe 8g 11 Fe 8i 2.28 .
8 Fe 8g 12 Fe 8i 4.00 .
8 Fe 8g 13 Fe 8i 2.73 .
8 Fe 8g 14 Fe 8i 3.93 .
8 Fe 8g 15 Fe 8i 2.73 .
8 Fe 8g 16 Fe 8i 3.93 .
8 Fe 8g 17 Fe 8i 4.32 .
8 Fe 8g 18 Fe 8i 4.32 .
8 Fe 8g 19 Fe 8i 2.47 .
8 Fe 8g 20 Fe 8i 6.31 .
8 Fe 8g 21 Fe 8i 4.23 .
8 Fe 8g 22 Fe 8i 4.23 .
8 Fe 8g 23 Fe 8i 4.79 .
8 Fe 8g 24 Fe 8i 2.46 .
8 Fe 8g 25 C 8f 4.48 .
8 Fe 8g 26 C 8f 2.02 .
8 Fe 8g 27 C 8f 2.02 .
8 Fe 8g 28 C 8f 4.48 .
8 Fe 8g 29 C 8f 2.85 .
8 Fe 8g 30 C 8f 4.45 .
8 Fe 8g 31 C 8f 4.45 .
8 Fe 8g 32 C 8f 2.85 .
9 Fe 8i 10 Fe 8i 2.33 .
9 Fe 8i 11 Fe 8i 2.61 .
9 Fe 8i 12 Fe 8i 2.61 .
9 Fe 8i 13 Fe 8i 3.58 .
9 Fe 8i 14 Fe 8i 4.10 .
9 Fe 8i 15 Fe 8i 4.10 .
9 Fe 8i 16 Fe 8i 3.58 .
9 Fe 8i 17 Fe 8i 2.46 .
9 Fe 8i 18 Fe 8i 4.79 .
9 Fe 8i 19 Fe 8i 4.23 .
9 Fe 8i 20 Fe 8i 4.23 .
9 Fe 8i 21 Fe 8i 6.31 .
9 Fe 8i 22 Fe 8i 4.18 .
9 Fe 8i 23 Fe 8i 4.92 .
9 Fe 8i 24 Fe 8i 4.92 .
9 Fe 8i 25 C 8f 2.12 .
9 Fe 8i 26 C 8f 3.54 .
9 Fe 8i 27 C 8f 2.12 .
9 Fe 8i 28 C 8f 3.54 .
9 Fe 8i 29 C 8f 4.37 .
9 Fe 8i 30 C 8f 3.65 .
9 Fe 8i 31 C 8f 4.37 .
9 Fe 8i 32 C 8f 3.65 .
10 Fe 8i 11 Fe 8i 2.61 .
10 Fe 8i 12 Fe 8i 2.61 .
10 Fe 8i 13 Fe 8i 4.10 .
10 Fe 8i 14 Fe 8i 3.58 .
10 Fe 8i 15 Fe 8i 3.58 .
10 Fe 8i 16 Fe 8i 4.10 .
10 Fe 8i 17 Fe 8i 4.79 .
10 Fe 8i 18 Fe 8i 2.46 .
10 Fe 8i 19 Fe 8i 4.23 .
10 Fe 8i 20 Fe 8i 4.23 .
10 Fe 8i 21 Fe 8i 4.18 .
10 Fe 8i 22 Fe 8i 6.31 .
10 Fe 8i 23 Fe 8i 4.92 .
10 Fe 8i 24 Fe 8i 4.92 .
10 Fe 8i 25 C 8f 3.54 .
10 Fe 8i 26 C 8f 2.12 .
10 Fe 8i 27 C 8f 3.54 .
10 Fe 8i 28 C 8f 2.12 .
10 Fe 8i 29 C 8f 3.65 .
10 Fe 8i 30 C 8f 4.37 .
10 Fe 8i 31 C 8f 3.65 .
10 Fe 8i 32 C 8f 4.37 .
11 Fe 8i 12 Fe 8i 2.33 .
11 Fe 8i 13 Fe 8i 3.58 .
11 Fe 8i 14 Fe 8i 4.10 .
11 Fe 8i 15 Fe 8i 3.58 .
11 Fe 8i 16 Fe 8i 4.10 .
11 Fe 8i 17 Fe 8i 4.23 .
11 Fe 8i 18 Fe 8i 4.23 .
11 Fe 8i 19 Fe 8i 2.46 .
11 Fe 8i 20 Fe 8i 4.79 .
11 Fe 8i 21 Fe 8i 4.92 .
11 Fe 8i 22 Fe 8i 4.92 .
11 Fe 8i 23 Fe 8i 6.31 .
11 Fe 8i 24 Fe 8i 4.18 .
11 Fe 8i 25 C 8f 3.54 .
11 Fe 8i 26 C 8f 2.12 .
11 Fe 8i 27 C 8f 2.12 .
11 Fe 8i 28 C 8f 3.54 .
11 Fe 8i 29 C 8f 3.65 .
11 Fe 8i 30 C 8f 4.37 .
11 Fe 8i 31 C 8f 4.37 .
11 Fe 8i 32 C 8f 3.65 .
12 Fe 8i 13 Fe 8i 4.10 .
12 Fe 8i 14 Fe 8i 3.58 .
12 Fe 8i 15 Fe 8i 4.10 .
12 Fe 8i 16 Fe 8i 3.58 .
12 Fe 8i 17 Fe 8i 4.23 .
12 Fe 8i 18 Fe 8i 4.23 .
12 Fe 8i 19 Fe 8i 4.79 .
12 Fe 8i 20 Fe 8i 2.46 .
12 Fe 8i 21 Fe 8i 4.92 .
12 Fe 8i 22 Fe 8i 4.92 .
12 Fe 8i 23 Fe 8i 4.18 .
12 Fe 8i 24 Fe 8i 6.31 .
12 Fe 8i 25 C 8f 2.12 .
12 Fe 8i 26 C 8f 3.54 .
12 Fe 8i 27 C 8f 3.54 .
12 Fe 8i 28 C 8f 2.12 .
12 Fe 8i 29 C 8f 4.37 .
12 Fe 8i 30 C 8f 3.65 .
12 Fe 8i 31 C 8f 3.65 .
12 Fe 8i 32 C 8f 4.37 .
13 Fe 8i 14 Fe 8i 2.42 .
13 Fe 8i 15 Fe 8i 4.23 .
13 Fe 8i 16 Fe 8i 4.23 .
13 Fe 8i 17 Fe 8i 2.47 .
13 Fe 8i 18 Fe 8i 4.30 .
13 Fe 8i 19 Fe 8i 2.47 .
13 Fe 8i 20 Fe 8i 4.30 .
13 Fe 8i 21 Fe 8i 4.03 .
13 Fe 8i 22 Fe 8i 2.53 .
13 Fe 8i 23 Fe 8i 4.03 .
13 Fe 8i 24 Fe 8i 2.53 .
13 Fe 8i 25 C 8f 2.14 .
13 Fe 8i 26 C 8f 2.14 .
13 Fe 8i 27 C 8f 4.38 .
13 Fe 8i 28 C 8f 5.57 .
13 Fe 8i 29 C 8f 4.40 .
13 Fe 8i 30 C 8f 4.40 .
13 Fe 8i 31 C 8f 3.65 .
13 Fe 8i 32 C 8f 2.18 .
14 Fe 8i 15 Fe 8i 4.23 .
14 Fe 8i 16 Fe 8i 4.23 .
14 Fe 8i 17 Fe 8i 4.30 .
14 Fe 8i 18 Fe 8i 2.47 .
14 Fe 8i 19 Fe 8i 4.30 .
14 Fe 8i 20 Fe 8i 2.47 .
14 Fe 8i 21 Fe 8i 2.53 .
14 Fe 8i 22 Fe 8i 4.03 .
14 Fe 8i 23 Fe 8i 2.53 .
14 Fe 8i 24 Fe 8i 4.03 .
14 Fe 8i 25 C 8f 2.14 .
14 Fe 8i 26 C 8f 2.14 .
14 Fe 8i 27 C 8f 5.57 .
14 Fe 8i 28 C 8f 4.38 .
14 Fe 8i 29 C 8f 4.40 .
14 Fe 8i 30 C 8f 4.40 .
14 Fe 8i 31 C 8f 2.18 .
14 Fe 8i 32 C 8f 3.65 .
15 Fe 8i 16 Fe 8i 2.42 .
15 Fe 8i 17 Fe 8i 4.30 .
15 Fe 8i 18 Fe 8i 2.47 .
15 Fe 8i 19 Fe 8i 2.47 .
15 Fe 8i 20 Fe 8i 4.30 .
15 Fe 8i 21 Fe 8i 2.53 .
15 Fe 8i 22 Fe 8i 4.03 .
15 Fe 8i 23 Fe 8i 4.03 .
15 Fe 8i 24 Fe 8i 2.53 .
15 Fe 8i 25 C 8f 5.57 .
15 Fe 8i 26 C 8f 4.38 .
15 Fe 8i 27 C 8f 2.14 .
15 Fe 8i 28 C 8f 2.14 .
15 Fe 8i 29 C 8f 2.18 .
15 Fe 8i 30 C 8f 3.65 .
15 Fe 8i 31 C 8f 4.40 .
15 Fe 8i 32 C 8f 4.40 .
16 Fe 8i 17 Fe 8i 2.47 .
16 Fe 8i 18 Fe 8i 4.30 .
16 Fe 8i 19 Fe 8i 4.30 .
16 Fe 8i 20 Fe 8i 2.47 .
16 Fe 8i 21 Fe 8i 4.03 .
16 Fe 8i 22 Fe 8i 2.53 .
16 Fe 8i 23 Fe 8i 2.53 .
16 Fe 8i 24 Fe 8i 4.03 .
16 Fe 8i 25 C 8f 4.38 .
16 Fe 8i 26 C 8f 5.57 .
16 Fe 8i 27 C 8f 2.14 .
16 Fe 8i 28 C 8f 2.14 .
16 Fe 8i 29 C 8f 3.65 .
16 Fe 8i 30 C 8f 2.18 .
16 Fe 8i 31 C 8f 4.40 .
16 Fe 8i 32 C 8f 4.40 .
17 Fe 8i 18 Fe 8i 4.65 .
17 Fe 8i 19 Fe 8i 3.71 .
17 Fe 8i 20 Fe 8i 3.71 .
17 Fe 8i 21 Fe 8i 4.00 .
17 Fe 8i 22 Fe 8i 2.28 .
17 Fe 8i 23 Fe 8i 2.62 .
17 Fe 8i 24 Fe 8i 2.62 .
17 Fe 8i 25 C 8f 2.85 .
17 Fe 8i 26 C 8f 4.45 .
17 Fe 8i 27 C 8f 2.85 .
17 Fe 8i 28 C 8f 4.45 .
17 Fe 8i 29 C 8f 4.48 .
17 Fe 8i 30 C 8f 2.02 .
17 Fe 8i 31 C 8f 4.48 .
17 Fe 8i 32 C 8f 2.02 .
18 Fe 8i 19 Fe 8i 3.71 .
18 Fe 8i 20 Fe 8i 3.71 .
18 Fe 8i 21 Fe 8i 2.28 .
18 Fe 8i 22 Fe 8i 4.00 .
18 Fe 8i 23 Fe 8i 2.62 .
18 Fe 8i 24 Fe 8i 2.62 .
18 Fe 8i 25 C 8f 4.45 .
18 Fe 8i 26 C 8f 2.85 .
18 Fe 8i 27 C 8f 4.45 .
18 Fe 8i 28 C 8f 2.85 .
18 Fe 8i 29 C 8f 2.02 .
18 Fe 8i 30 C 8f 4.48 .
18 Fe 8i 31 C 8f 2.02 .
18 Fe 8i 32 C 8f 4.48 .
19 Fe 8i 20 Fe 8i 4.65 .
19 Fe 8i 21 Fe 8i 2.62 .
19 Fe 8i 22 Fe 8i 2.62 .
19 Fe 8i 23 Fe 8i 4.00 .
19 Fe 8i 24 Fe 8i 2.28 .
19 Fe 8i 25 C 8f 4.45 .
19 Fe 8i 26 C 8f 2.85 .
19 Fe 8i 27 C 8f 2.85 .
19 Fe 8i 28 C 8f 4.45 .
19 Fe 8i 29 C 8f 2.02 .
19 Fe 8i 30 C 8f 4.48 .
19 Fe 8i 31 C 8f 4.48 .
19 Fe 8i 32 C 8f 2.02 .
20 Fe 8i 21 Fe 8i 2.62 .
20 Fe 8i 22 Fe 8i 2.62 .
20 Fe 8i 23 Fe 8i 2.28 .
20 Fe 8i 24 Fe 8i 4.00 .
20 Fe 8i 25 C 8f 2.85 .
20 Fe 8i 26 C 8f 4.45 .
20 Fe 8i 27 C 8f 4.45 .
20 Fe 8i 28 C 8f 2.85 .
20 Fe 8i 29 C 8f 4.48 .
20 Fe 8i 30 C 8f 2.02 .
20 Fe 8i 31 C 8f 2.02 .
20 Fe 8i 32 C 8f 4.48 .
21 Fe 8i 22 Fe 8i 2.33 .
21 Fe 8i 23 Fe 8i 2.61 .
21 Fe 8i 24 Fe 8i 2.61 .
21 Fe 8i 25 C 8f 4.37 .
21 Fe 8i 26 C 8f 3.65 .
21 Fe 8i 27 C 8f 4.37 .
21 Fe 8i 28 C 8f 3.65 .
21 Fe 8i 29 C 8f 2.12 .
21 Fe 8i 30 C 8f 3.54 .
21 Fe 8i 31 C 8f 2.12 .
21 Fe 8i 32 C 8f 3.54 .
22 Fe 8i 23 Fe 8i 2.61 .
22 Fe 8i 24 Fe 8i 2.61 .
22 Fe 8i 25 C 8f 3.65 .
22 Fe 8i 26 C 8f 4.37 .
22 Fe 8i 27 C 8f 3.65 .
22 Fe 8i 28 C 8f 4.37 .
22 Fe 8i 29 C 8f 3.54 .
22 Fe 8i 30 C 8f 2.12 .
22 Fe 8i 31 C 8f 3.54 .
22 Fe 8i 32 C 8f 2.12 .
23 Fe 8i 24 Fe 8i 2.33 .
23 Fe 8i 25 C 8f 3.65 .
23 Fe 8i 26 C 8f 4.37 .
23 Fe 8i 27 C 8f 4.37 .
23 Fe 8i 28 C 8f 3.65 .
23 Fe 8i 29 C 8f 3.54 .
23 Fe 8i 30 C 8f 2.12 .
23 Fe 8i 31 C 8f 2.12 .
23 Fe 8i 32 C 8f 3.54 .
24 Fe 8i 25 C 8f 4.37 .
24 Fe 8i 26 C 8f 3.65 .
24 Fe 8i 27 C 8f 3.65 .
24 Fe 8i 28 C 8f 4.37 .
24 Fe 8i 29 C 8f 2.12 .
24 Fe 8i 30 C 8f 3.54 .
24 Fe 8i 31 C 8f 3.54 .
24 Fe 8i 32 C 8f 2.12 .
25 C 8f 26 C 8f 3.53 .
25 C 8f 27 C 8f 3.45 .
25 C 8f 28 C 8f 3.45 .
25 C 8f 29 C 8f 6.31 .
25 C 8f 30 C 8f 4.75 .
25 C 8f 31 C 8f 3.27 .
25 C 8f 32 C 8f 3.27 .
26 C 8f 27 C 8f 3.45 .
26 C 8f 28 C 8f 3.45 .
26 C 8f 29 C 8f 4.75 .
26 C 8f 30 C 8f 6.31 .
26 C 8f 31 C 8f 3.27 .
26 C 8f 32 C 8f 3.27 .
27 C 8f 28 C 8f 3.53 .
27 C 8f 29 C 8f 3.27 .
27 C 8f 30 C 8f 3.27 .
27 C 8f 31 C 8f 6.31 .
27 C 8f 32 C 8f 4.75 .
28 C 8f 29 C 8f 3.27 .
28 C 8f 30 C 8f 3.27 .
28 C 8f 31 C 8f 4.75 .
28 C 8f 32 C 8f 6.31 .
29 C 8f 30 C 8f 3.53 .
29 C 8f 31 C 8f 3.45 .
29 C 8f 32 C 8f 3.45 .
30 C 8f 31 C 8f 3.45 .
30 C 8f 32 C 8f 3.45 .
31 C 8f 32 C 8f 3.53 .
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) = (8, 8, 14) 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-1205436
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: