Material:

Fe3C

ID:

MMD-1104

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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

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

8

Structure search

MP

Lattice parameters:

a (Å)

8.0970

b (Å)

2.6511

c (Å)

14.5924

α (deg.)

90.000

β (deg.)

103.361

γ (deg.)

90.000

Volume (Å3)

304.759

Density (g/cm3)

7.826

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

120.7 meV/atom

Formation energy above hull

120.7 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

38.96 μB/cell

Averaged magnetic moment

1.22 μB/atom

Magnetic polarization, Js = μ0Ms

1.49 T (= 1185.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.08 MJ/m3 (= -0.15 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.21 MJ/m3 (= -0.40 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.13 MJ/m3 (= -0.25 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.21

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4i 0.236502 0.500000 0.215008 1.81 . .
2 Fe 4i 0.763498 0.500000 0.784992 1.81 . .
3 Fe 4i 0.540524 0.500000 0.292822 1.30 . .
4 Fe 4i 0.459476 0.500000 0.707178 1.30 . .
5 Fe 4i 0.619438 0.500000 0.466697 1.61 . .
6 Fe 4i 0.380562 0.500000 0.533303 1.61 . .
7 Fe 4i 0.352157 0.000000 0.375899 1.77 . .
8 Fe 4i 0.647843 0.000000 0.624101 1.77 . .
9 Fe 4i 0.461549 0.500000 0.120824 1.83 . .
10 Fe 4i 0.538451 0.500000 0.879176 1.83 . .
11 Fe 4i 0.150789 0.500000 0.034949 1.24 . .
12 Fe 4i 0.849211 0.500000 0.965051 1.24 . .
13 Fe 4i 0.736502 0.000000 0.215008 1.81 . .
14 Fe 4i 0.263498 0.000000 0.784992 1.81 . .
15 Fe 4i 0.040524 0.000000 0.292822 1.30 . .
16 Fe 4i 0.959476 0.000000 0.707178 1.30 . .
17 Fe 4i 0.119438 0.000000 0.466697 1.61 . .
18 Fe 4i 0.880562 0.000000 0.533303 1.61 . .
19 Fe 4i 0.852157 0.500000 0.375899 1.77 . .
20 Fe 4i 0.147843 0.500000 0.624101 1.77 . .
21 Fe 4i 0.961549 0.000000 0.120824 1.83 . .
22 Fe 4i 0.038451 0.000000 0.879176 1.83 . .
23 Fe 4i 0.650789 0.000000 0.034949 1.24 . .
24 Fe 4i 0.349211 0.000000 0.965051 1.24 . .
25 C 4i 0.274661 0.000000 0.120153 -0.13 . .
26 C 4i 0.725339 0.000000 0.879847 -0.13 . .
27 C 4i 0.666978 0.000000 0.375005 -0.14 . .
28 C 4i 0.333022 0.000000 0.624995 -0.14 . .
29 C 4i 0.774661 0.500000 0.120153 -0.13 . .
30 C 4i 0.225339 0.500000 0.879847 -0.13 . .
31 C 4i 0.166978 0.500000 0.375005 -0.14 . .
32 C 4i 0.833022 0.500000 0.624995 -0.14 . .
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 4i 2 Fe 4i 6.55 .
1 Fe 4i 3 Fe 4i 2.46 .
1 Fe 4i 4 Fe 4i 6.99 .
1 Fe 4i 5 Fe 4i 4.22 .
1 Fe 4i 6 Fe 4i 4.52 .
1 Fe 4i 7 Fe 4i 2.67 .
1 Fe 4i 8 Fe 4i 6.27 .
1 Fe 4i 9 Fe 4i 2.52 .
1 Fe 4i 10 Fe 4i 5.96 .
1 Fe 4i 11 Fe 4i 2.56 .
1 Fe 4i 12 Fe 4i 4.23 .
1 Fe 4i 13 Fe 4i 4.26 .
1 Fe 4i 14 Fe 4i 6.47 .
1 Fe 4i 15 Fe 4i 2.53 .
1 Fe 4i 16 Fe 4i 7.35 .
1 Fe 4i 17 Fe 4i 4.21 .
1 Fe 4i 18 Fe 4i 6.15 .
1 Fe 4i 19 Fe 4i 4.31 .
1 Fe 4i 20 Fe 4i 6.18 .
1 Fe 4i 21 Fe 4i 2.68 .
1 Fe 4i 22 Fe 4i 4.97 .
1 Fe 4i 23 Fe 4i 4.90 .
1 Fe 4i 24 Fe 4i 4.18 .
1 Fe 4i 25 C 4i 1.99 .
1 Fe 4i 26 C 4i 5.78 .
1 Fe 4i 27 C 4i 3.95 .
1 Fe 4i 28 C 4i 6.00 .
1 Fe 4i 29 C 4i 3.68 .
1 Fe 4i 30 C 4i 4.87 .
1 Fe 4i 31 C 4i 2.52 .
1 Fe 4i 32 C 4i 6.77 .
2 Fe 4i 3 Fe 4i 6.99 .
2 Fe 4i 4 Fe 4i 2.46 .
2 Fe 4i 5 Fe 4i 4.52 .
2 Fe 4i 6 Fe 4i 4.22 .
2 Fe 4i 7 Fe 4i 6.27 .
2 Fe 4i 8 Fe 4i 2.67 .
2 Fe 4i 9 Fe 4i 5.96 .
2 Fe 4i 10 Fe 4i 2.52 .
2 Fe 4i 11 Fe 4i 4.23 .
2 Fe 4i 12 Fe 4i 2.56 .
2 Fe 4i 13 Fe 4i 6.47 .
2 Fe 4i 14 Fe 4i 4.26 .
2 Fe 4i 15 Fe 4i 7.35 .
2 Fe 4i 16 Fe 4i 2.53 .
2 Fe 4i 17 Fe 4i 6.15 .
2 Fe 4i 18 Fe 4i 4.21 .
2 Fe 4i 19 Fe 4i 6.18 .
2 Fe 4i 20 Fe 4i 4.31 .
2 Fe 4i 21 Fe 4i 4.97 .
2 Fe 4i 22 Fe 4i 2.68 .
2 Fe 4i 23 Fe 4i 4.18 .
2 Fe 4i 24 Fe 4i 4.90 .
2 Fe 4i 25 C 4i 5.78 .
2 Fe 4i 26 C 4i 1.99 .
2 Fe 4i 27 C 4i 6.00 .
2 Fe 4i 28 C 4i 3.95 .
2 Fe 4i 29 C 4i 4.87 .
2 Fe 4i 30 C 4i 3.68 .
2 Fe 4i 31 C 4i 6.77 .
2 Fe 4i 32 C 4i 2.52 .
3 Fe 4i 4 Fe 4i 6.23 .
3 Fe 4i 5 Fe 4i 2.47 .
3 Fe 4i 6 Fe 4i 4.01 .
3 Fe 4i 7 Fe 4i 2.53 .
3 Fe 4i 8 Fe 4i 4.89 .
3 Fe 4i 9 Fe 4i 2.44 .
3 Fe 4i 10 Fe 4i 6.03 .
3 Fe 4i 11 Fe 4i 4.32 .
3 Fe 4i 12 Fe 4i 5.89 .
3 Fe 4i 13 Fe 4i 2.53 .
3 Fe 4i 14 Fe 4i 7.35 .
3 Fe 4i 15 Fe 4i 4.26 .
3 Fe 4i 16 Fe 4i 6.35 .
3 Fe 4i 17 Fe 4i 4.88 .
3 Fe 4i 18 Fe 4i 4.15 .
3 Fe 4i 19 Fe 4i 2.53 .
3 Fe 4i 20 Fe 4i 6.05 .
3 Fe 4i 21 Fe 4i 4.86 .
3 Fe 4i 22 Fe 4i 6.59 .
3 Fe 4i 23 Fe 4i 4.27 .
3 Fe 4i 24 Fe 4i 4.86 .
3 Fe 4i 25 C 4i 3.20 .
3 Fe 4i 26 C 4i 6.67 .
3 Fe 4i 27 C 4i 1.92 .
3 Fe 4i 28 C 4i 5.64 .
3 Fe 4i 29 C 4i 3.49 .
3 Fe 4i 30 C 4i 5.98 .
3 Fe 4i 31 C 4i 3.50 .
3 Fe 4i 32 C 4i 4.88 .
4 Fe 4i 5 Fe 4i 4.01 .
4 Fe 4i 6 Fe 4i 2.47 .
4 Fe 4i 7 Fe 4i 4.89 .
4 Fe 4i 8 Fe 4i 2.53 .
4 Fe 4i 9 Fe 4i 6.03 .
4 Fe 4i 10 Fe 4i 2.44 .
4 Fe 4i 11 Fe 4i 5.89 .
4 Fe 4i 12 Fe 4i 4.32 .
4 Fe 4i 13 Fe 4i 7.35 .
4 Fe 4i 14 Fe 4i 2.53 .
4 Fe 4i 15 Fe 4i 6.35 .
4 Fe 4i 16 Fe 4i 4.26 .
4 Fe 4i 17 Fe 4i 4.15 .
4 Fe 4i 18 Fe 4i 4.88 .
4 Fe 4i 19 Fe 4i 6.05 .
4 Fe 4i 20 Fe 4i 2.53 .
4 Fe 4i 21 Fe 4i 6.59 .
4 Fe 4i 22 Fe 4i 4.86 .
4 Fe 4i 23 Fe 4i 4.86 .
4 Fe 4i 24 Fe 4i 4.27 .
4 Fe 4i 25 C 4i 6.67 .
4 Fe 4i 26 C 4i 3.20 .
4 Fe 4i 27 C 4i 5.64 .
4 Fe 4i 28 C 4i 1.92 .
4 Fe 4i 29 C 4i 5.98 .
4 Fe 4i 30 C 4i 3.49 .
4 Fe 4i 31 C 4i 4.88 .
4 Fe 4i 32 C 4i 3.50 .
5 Fe 4i 6 Fe 4i 2.36 .
5 Fe 4i 7 Fe 4i 2.62 .
5 Fe 4i 8 Fe 4i 2.62 .
5 Fe 4i 9 Fe 4i 4.91 .
5 Fe 4i 10 Fe 4i 6.20 .
5 Fe 4i 11 Fe 4i 6.56 .
5 Fe 4i 12 Fe 4i 7.08 .
5 Fe 4i 13 Fe 4i 4.21 .
5 Fe 4i 14 Fe 4i 6.15 .
5 Fe 4i 15 Fe 4i 4.88 .
5 Fe 4i 16 Fe 4i 4.15 .
5 Fe 4i 17 Fe 4i 4.26 .
5 Fe 4i 18 Fe 4i 2.49 .
5 Fe 4i 19 Fe 4i 2.54 .
5 Fe 4i 20 Fe 4i 4.36 .
5 Fe 4i 21 Fe 4i 6.43 .
5 Fe 4i 22 Fe 4i 6.33 .
5 Fe 4i 23 Fe 4i 6.50 .
5 Fe 4i 24 Fe 4i 7.26 .
5 Fe 4i 25 C 4i 5.35 .
5 Fe 4i 26 C 4i 6.04 .
5 Fe 4i 27 C 4i 1.98 .
5 Fe 4i 28 C 4i 3.87 .
5 Fe 4i 29 C 4i 5.49 .
5 Fe 4i 30 C 4i 6.84 .
5 Fe 4i 31 C 4i 3.60 .
5 Fe 4i 32 C 4i 2.55 .
6 Fe 4i 7 Fe 4i 2.62 .
6 Fe 4i 8 Fe 4i 2.62 .
6 Fe 4i 9 Fe 4i 6.20 .
6 Fe 4i 10 Fe 4i 4.91 .
6 Fe 4i 11 Fe 4i 7.08 .
6 Fe 4i 12 Fe 4i 6.56 .
6 Fe 4i 13 Fe 4i 6.15 .
6 Fe 4i 14 Fe 4i 4.21 .
6 Fe 4i 15 Fe 4i 4.15 .
6 Fe 4i 16 Fe 4i 4.88 .
6 Fe 4i 17 Fe 4i 2.49 .
6 Fe 4i 18 Fe 4i 4.26 .
6 Fe 4i 19 Fe 4i 4.36 .
6 Fe 4i 20 Fe 4i 2.54 .
6 Fe 4i 21 Fe 4i 6.33 .
6 Fe 4i 22 Fe 4i 6.43 .
6 Fe 4i 23 Fe 4i 7.26 .
6 Fe 4i 24 Fe 4i 6.50 .
6 Fe 4i 25 C 4i 6.04 .
6 Fe 4i 26 C 4i 5.35 .
6 Fe 4i 27 C 4i 3.87 .
6 Fe 4i 28 C 4i 1.98 .
6 Fe 4i 29 C 4i 6.84 .
6 Fe 4i 30 C 4i 5.49 .
6 Fe 4i 31 C 4i 2.55 .
6 Fe 4i 32 C 4i 3.60 .
7 Fe 4i 8 Fe 4i 3.85 .
7 Fe 4i 9 Fe 4i 4.23 .
7 Fe 4i 10 Fe 4i 7.27 .
7 Fe 4i 11 Fe 4i 5.04 .
7 Fe 4i 12 Fe 4i 6.56 .
7 Fe 4i 13 Fe 4i 4.31 .
7 Fe 4i 14 Fe 4i 6.18 .
7 Fe 4i 15 Fe 4i 2.53 .
7 Fe 4i 16 Fe 4i 6.05 .
7 Fe 4i 17 Fe 4i 2.54 .
7 Fe 4i 18 Fe 4i 4.36 .
7 Fe 4i 19 Fe 4i 4.26 .
7 Fe 4i 20 Fe 4i 4.51 .
7 Fe 4i 21 Fe 4i 4.29 .
7 Fe 4i 22 Fe 4i 7.11 .
7 Fe 4i 23 Fe 4i 6.01 .
7 Fe 4i 24 Fe 4i 5.99 .
7 Fe 4i 25 C 4i 3.64 .
7 Fe 4i 26 C 4i 7.28 .
7 Fe 4i 27 C 4i 2.55 .
7 Fe 4i 28 C 4i 3.67 .
7 Fe 4i 29 C 4i 5.43 .
7 Fe 4i 30 C 4i 7.20 .
7 Fe 4i 31 C 4i 2.00 .
7 Fe 4i 32 C 4i 4.86 .
8 Fe 4i 9 Fe 4i 7.27 .
8 Fe 4i 10 Fe 4i 4.23 .
8 Fe 4i 11 Fe 4i 6.56 .
8 Fe 4i 12 Fe 4i 5.04 .
8 Fe 4i 13 Fe 4i 6.18 .
8 Fe 4i 14 Fe 4i 4.31 .
8 Fe 4i 15 Fe 4i 6.05 .
8 Fe 4i 16 Fe 4i 2.53 .
8 Fe 4i 17 Fe 4i 4.36 .
8 Fe 4i 18 Fe 4i 2.54 .
8 Fe 4i 19 Fe 4i 4.51 .
8 Fe 4i 20 Fe 4i 4.26 .
8 Fe 4i 21 Fe 4i 7.11 .
8 Fe 4i 22 Fe 4i 4.29 .
8 Fe 4i 23 Fe 4i 5.99 .
8 Fe 4i 24 Fe 4i 6.01 .
8 Fe 4i 25 C 4i 7.28 .
8 Fe 4i 26 C 4i 3.64 .
8 Fe 4i 27 C 4i 3.67 .
8 Fe 4i 28 C 4i 2.55 .
8 Fe 4i 29 C 4i 7.20 .
8 Fe 4i 30 C 4i 5.43 .
8 Fe 4i 31 C 4i 4.86 .
8 Fe 4i 32 C 4i 2.00 .
9 Fe 4i 10 Fe 4i 3.72 .
9 Fe 4i 11 Fe 4i 2.54 .
9 Fe 4i 12 Fe 4i 4.28 .
9 Fe 4i 13 Fe 4i 2.68 .
9 Fe 4i 14 Fe 4i 4.97 .
9 Fe 4i 15 Fe 4i 4.86 .
9 Fe 4i 16 Fe 4i 6.59 .
9 Fe 4i 17 Fe 4i 6.43 .
9 Fe 4i 18 Fe 4i 6.33 .
9 Fe 4i 19 Fe 4i 4.29 .
9 Fe 4i 20 Fe 4i 7.11 .
9 Fe 4i 21 Fe 4i 4.26 .
9 Fe 4i 22 Fe 4i 4.51 .
9 Fe 4i 23 Fe 4i 2.56 .
9 Fe 4i 24 Fe 4i 2.61 .
9 Fe 4i 25 C 4i 2.01 .
9 Fe 4i 26 C 4i 4.71 .
9 Fe 4i 27 C 4i 3.93 .
9 Fe 4i 28 C 4i 7.19 .
9 Fe 4i 29 C 4i 2.54 .
9 Fe 4i 30 C 4i 3.59 .
9 Fe 4i 31 C 4i 4.85 .
9 Fe 4i 32 C 4i 7.28 .
10 Fe 4i 11 Fe 4i 4.28 .
10 Fe 4i 12 Fe 4i 2.54 .
10 Fe 4i 13 Fe 4i 4.97 .
10 Fe 4i 14 Fe 4i 2.68 .
10 Fe 4i 15 Fe 4i 6.59 .
10 Fe 4i 16 Fe 4i 4.86 .
10 Fe 4i 17 Fe 4i 6.33 .
10 Fe 4i 18 Fe 4i 6.43 .
10 Fe 4i 19 Fe 4i 7.11 .
10 Fe 4i 20 Fe 4i 4.29 .
10 Fe 4i 21 Fe 4i 4.51 .
10 Fe 4i 22 Fe 4i 4.26 .
10 Fe 4i 23 Fe 4i 2.61 .
10 Fe 4i 24 Fe 4i 2.56 .
10 Fe 4i 25 C 4i 4.71 .
10 Fe 4i 26 C 4i 2.01 .
10 Fe 4i 27 C 4i 7.19 .
10 Fe 4i 28 C 4i 3.93 .
10 Fe 4i 29 C 4i 3.59 .
10 Fe 4i 30 C 4i 2.54 .
10 Fe 4i 31 C 4i 7.28 .
10 Fe 4i 32 C 4i 4.85 .
11 Fe 4i 12 Fe 4i 2.42 .
11 Fe 4i 13 Fe 4i 4.90 .
11 Fe 4i 14 Fe 4i 4.18 .
11 Fe 4i 15 Fe 4i 4.27 .
11 Fe 4i 16 Fe 4i 4.86 .
11 Fe 4i 17 Fe 4i 6.50 .
11 Fe 4i 18 Fe 4i 7.26 .
11 Fe 4i 19 Fe 4i 6.01 .
11 Fe 4i 20 Fe 4i 5.99 .
11 Fe 4i 21 Fe 4i 2.56 .
11 Fe 4i 22 Fe 4i 2.61 .
11 Fe 4i 23 Fe 4i 4.26 .
11 Fe 4i 24 Fe 4i 2.48 .
11 Fe 4i 25 C 4i 1.93 .
11 Fe 4i 26 C 4i 3.89 .
11 Fe 4i 27 C 4i 5.85 .
11 Fe 4i 28 C 4i 6.62 .
11 Fe 4i 29 C 4i 3.55 .
11 Fe 4i 30 C 4i 2.47 .
11 Fe 4i 31 C 4i 4.93 .
11 Fe 4i 32 C 4i 5.94 .
12 Fe 4i 13 Fe 4i 4.18 .
12 Fe 4i 14 Fe 4i 4.90 .
12 Fe 4i 15 Fe 4i 4.86 .
12 Fe 4i 16 Fe 4i 4.27 .
12 Fe 4i 17 Fe 4i 7.26 .
12 Fe 4i 18 Fe 4i 6.50 .
12 Fe 4i 19 Fe 4i 5.99 .
12 Fe 4i 20 Fe 4i 6.01 .
12 Fe 4i 21 Fe 4i 2.61 .
12 Fe 4i 22 Fe 4i 2.56 .
12 Fe 4i 23 Fe 4i 2.48 .
12 Fe 4i 24 Fe 4i 4.26 .
12 Fe 4i 25 C 4i 3.89 .
12 Fe 4i 26 C 4i 1.93 .
12 Fe 4i 27 C 4i 6.62 .
12 Fe 4i 28 C 4i 5.85 .
12 Fe 4i 29 C 4i 2.47 .
12 Fe 4i 30 C 4i 3.55 .
12 Fe 4i 31 C 4i 5.94 .
12 Fe 4i 32 C 4i 4.93 .
13 Fe 4i 14 Fe 4i 6.55 .
13 Fe 4i 15 Fe 4i 2.46 .
13 Fe 4i 16 Fe 4i 6.99 .
13 Fe 4i 17 Fe 4i 4.22 .
13 Fe 4i 18 Fe 4i 4.52 .
13 Fe 4i 19 Fe 4i 2.67 .
13 Fe 4i 20 Fe 4i 6.27 .
13 Fe 4i 21 Fe 4i 2.52 .
13 Fe 4i 22 Fe 4i 5.96 .
13 Fe 4i 23 Fe 4i 2.56 .
13 Fe 4i 24 Fe 4i 4.23 .
13 Fe 4i 25 C 4i 3.68 .
13 Fe 4i 26 C 4i 4.87 .
13 Fe 4i 27 C 4i 2.52 .
13 Fe 4i 28 C 4i 6.77 .
13 Fe 4i 29 C 4i 1.99 .
13 Fe 4i 30 C 4i 5.78 .
13 Fe 4i 31 C 4i 3.95 .
13 Fe 4i 32 C 4i 6.00 .
14 Fe 4i 15 Fe 4i 6.99 .
14 Fe 4i 16 Fe 4i 2.46 .
14 Fe 4i 17 Fe 4i 4.52 .
14 Fe 4i 18 Fe 4i 4.22 .
14 Fe 4i 19 Fe 4i 6.27 .
14 Fe 4i 20 Fe 4i 2.67 .
14 Fe 4i 21 Fe 4i 5.96 .
14 Fe 4i 22 Fe 4i 2.52 .
14 Fe 4i 23 Fe 4i 4.23 .
14 Fe 4i 24 Fe 4i 2.56 .
14 Fe 4i 25 C 4i 4.87 .
14 Fe 4i 26 C 4i 3.68 .
14 Fe 4i 27 C 4i 6.77 .
14 Fe 4i 28 C 4i 2.52 .
14 Fe 4i 29 C 4i 5.78 .
14 Fe 4i 30 C 4i 1.99 .
14 Fe 4i 31 C 4i 6.00 .
14 Fe 4i 32 C 4i 3.95 .
15 Fe 4i 16 Fe 4i 6.23 .
15 Fe 4i 17 Fe 4i 2.47 .
15 Fe 4i 18 Fe 4i 4.01 .
15 Fe 4i 19 Fe 4i 2.53 .
15 Fe 4i 20 Fe 4i 4.89 .
15 Fe 4i 21 Fe 4i 2.44 .
15 Fe 4i 22 Fe 4i 6.03 .
15 Fe 4i 23 Fe 4i 4.32 .
15 Fe 4i 24 Fe 4i 5.89 .
15 Fe 4i 25 C 4i 3.49 .
15 Fe 4i 26 C 4i 5.98 .
15 Fe 4i 27 C 4i 3.50 .
15 Fe 4i 28 C 4i 4.88 .
15 Fe 4i 29 C 4i 3.20 .
15 Fe 4i 30 C 4i 6.67 .
15 Fe 4i 31 C 4i 1.92 .
15 Fe 4i 32 C 4i 5.64 .
16 Fe 4i 17 Fe 4i 4.01 .
16 Fe 4i 18 Fe 4i 2.47 .
16 Fe 4i 19 Fe 4i 4.89 .
16 Fe 4i 20 Fe 4i 2.53 .
16 Fe 4i 21 Fe 4i 6.03 .
16 Fe 4i 22 Fe 4i 2.44 .
16 Fe 4i 23 Fe 4i 5.89 .
16 Fe 4i 24 Fe 4i 4.32 .
16 Fe 4i 25 C 4i 5.98 .
16 Fe 4i 26 C 4i 3.49 .
16 Fe 4i 27 C 4i 4.88 .
16 Fe 4i 28 C 4i 3.50 .
16 Fe 4i 29 C 4i 6.67 .
16 Fe 4i 30 C 4i 3.20 .
16 Fe 4i 31 C 4i 5.64 .
16 Fe 4i 32 C 4i 1.92 .
17 Fe 4i 18 Fe 4i 2.36 .
17 Fe 4i 19 Fe 4i 2.62 .
17 Fe 4i 20 Fe 4i 2.62 .
17 Fe 4i 21 Fe 4i 4.91 .
17 Fe 4i 22 Fe 4i 6.20 .
17 Fe 4i 23 Fe 4i 6.56 .
17 Fe 4i 24 Fe 4i 7.08 .
17 Fe 4i 25 C 4i 5.49 .
17 Fe 4i 26 C 4i 6.84 .
17 Fe 4i 27 C 4i 3.60 .
17 Fe 4i 28 C 4i 2.55 .
17 Fe 4i 29 C 4i 5.35 .
17 Fe 4i 30 C 4i 6.04 .
17 Fe 4i 31 C 4i 1.98 .
17 Fe 4i 32 C 4i 3.87 .
18 Fe 4i 19 Fe 4i 2.62 .
18 Fe 4i 20 Fe 4i 2.62 .
18 Fe 4i 21 Fe 4i 6.20 .
18 Fe 4i 22 Fe 4i 4.91 .
18 Fe 4i 23 Fe 4i 7.08 .
18 Fe 4i 24 Fe 4i 6.56 .
18 Fe 4i 25 C 4i 6.84 .
18 Fe 4i 26 C 4i 5.49 .
18 Fe 4i 27 C 4i 2.55 .
18 Fe 4i 28 C 4i 3.60 .
18 Fe 4i 29 C 4i 6.04 .
18 Fe 4i 30 C 4i 5.35 .
18 Fe 4i 31 C 4i 3.87 .
18 Fe 4i 32 C 4i 1.98 .
19 Fe 4i 20 Fe 4i 3.85 .
19 Fe 4i 21 Fe 4i 4.23 .
19 Fe 4i 22 Fe 4i 7.27 .
19 Fe 4i 23 Fe 4i 5.04 .
19 Fe 4i 24 Fe 4i 6.56 .
19 Fe 4i 25 C 4i 5.43 .
19 Fe 4i 26 C 4i 7.20 .
19 Fe 4i 27 C 4i 2.00 .
19 Fe 4i 28 C 4i 4.86 .
19 Fe 4i 29 C 4i 3.64 .
19 Fe 4i 30 C 4i 7.28 .
19 Fe 4i 31 C 4i 2.55 .
19 Fe 4i 32 C 4i 3.67 .
20 Fe 4i 21 Fe 4i 7.27 .
20 Fe 4i 22 Fe 4i 4.23 .
20 Fe 4i 23 Fe 4i 6.56 .
20 Fe 4i 24 Fe 4i 5.04 .
20 Fe 4i 25 C 4i 7.20 .
20 Fe 4i 26 C 4i 5.43 .
20 Fe 4i 27 C 4i 4.86 .
20 Fe 4i 28 C 4i 2.00 .
20 Fe 4i 29 C 4i 7.28 .
20 Fe 4i 30 C 4i 3.64 .
20 Fe 4i 31 C 4i 3.67 .
20 Fe 4i 32 C 4i 2.55 .
21 Fe 4i 22 Fe 4i 3.72 .
21 Fe 4i 23 Fe 4i 2.54 .
21 Fe 4i 24 Fe 4i 4.28 .
21 Fe 4i 25 C 4i 2.54 .
21 Fe 4i 26 C 4i 3.59 .
21 Fe 4i 27 C 4i 4.85 .
21 Fe 4i 28 C 4i 7.28 .
21 Fe 4i 29 C 4i 2.01 .
21 Fe 4i 30 C 4i 4.71 .
21 Fe 4i 31 C 4i 3.93 .
21 Fe 4i 32 C 4i 7.19 .
22 Fe 4i 23 Fe 4i 4.28 .
22 Fe 4i 24 Fe 4i 2.54 .
22 Fe 4i 25 C 4i 3.59 .
22 Fe 4i 26 C 4i 2.54 .
22 Fe 4i 27 C 4i 7.28 .
22 Fe 4i 28 C 4i 4.85 .
22 Fe 4i 29 C 4i 4.71 .
22 Fe 4i 30 C 4i 2.01 .
22 Fe 4i 31 C 4i 7.19 .
22 Fe 4i 32 C 4i 3.93 .
23 Fe 4i 24 Fe 4i 2.42 .
23 Fe 4i 25 C 4i 3.55 .
23 Fe 4i 26 C 4i 2.47 .
23 Fe 4i 27 C 4i 4.93 .
23 Fe 4i 28 C 4i 5.94 .
23 Fe 4i 29 C 4i 1.93 .
23 Fe 4i 30 C 4i 3.89 .
23 Fe 4i 31 C 4i 5.85 .
23 Fe 4i 32 C 4i 6.62 .
24 Fe 4i 25 C 4i 2.47 .
24 Fe 4i 26 C 4i 3.55 .
24 Fe 4i 27 C 4i 5.94 .
24 Fe 4i 28 C 4i 4.93 .
24 Fe 4i 29 C 4i 3.89 .
24 Fe 4i 30 C 4i 1.93 .
24 Fe 4i 31 C 4i 6.62 .
24 Fe 4i 32 C 4i 5.85 .
25 C 4i 26 C 4i 4.99 .
25 C 4i 27 C 4i 4.30 .
25 C 4i 28 C 4i 7.27 .
25 C 4i 29 C 4i 4.26 .
25 C 4i 30 C 4i 3.68 .
25 C 4i 31 C 4i 4.22 .
25 C 4i 32 C 4i 7.40 .
26 C 4i 27 C 4i 7.27 .
26 C 4i 28 C 4i 4.30 .
26 C 4i 29 C 4i 3.68 .
26 C 4i 30 C 4i 4.26 .
26 C 4i 31 C 4i 7.40 .
26 C 4i 32 C 4i 4.22 .
27 C 4i 28 C 4i 5.02 .
27 C 4i 29 C 4i 4.22 .
27 C 4i 30 C 4i 7.40 .
27 C 4i 31 C 4i 4.26 .
27 C 4i 32 C 4i 3.82 .
28 C 4i 29 C 4i 7.40 .
28 C 4i 30 C 4i 4.22 .
28 C 4i 31 C 4i 3.82 .
28 C 4i 32 C 4i 4.26 .
29 C 4i 30 C 4i 4.99 .
29 C 4i 31 C 4i 4.30 .
29 C 4i 32 C 4i 7.27 .
30 C 4i 31 C 4i 7.27 .
30 C 4i 32 C 4i 4.30 .
31 C 4i 32 C 4i 5.02 .
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) = (6, 20, 4) 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-1205444
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