Material:

Fe5C2

ID:

MMD-1253

Explore database:

Compounds with the same formula: Fe5C2 (2 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

13

Hermann-Mauguin

P2/c

Hall

-P 2yc

Point group

2/m

Structure data:

Normalized formula

Fe5C2

The number of formula units per unit cell

4

The total number of atoms per unit cell

28

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

5.0041

b (Å)

4.5229

c (Å)

11.9854

α (deg.)

90.000

β (deg.)

106.887

γ (deg.)

90.000

Volume (Å3)

259.570

Density (g/cm3)

7.760

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

19.0 meV/atom

Formation energy above hull

19.0 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe5C2

2 entries found

Compounds with the same elements: Fe-C

19 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

34.09 μB/cell

Averaged magnetic moment

1.22 μB/atom

Magnetic polarization, Js = μ0Ms

1.53 T (= 1217.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.67 MJ/m3 (= 1.08 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.09 MJ/m3 (= -0.14 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.76 MJ/m3 (= -1.22 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.60

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4g 0.426631 0.162072 0.346633 2.00 . .
2 Fe 4g 0.573369 0.837928 0.653367 2.00 . .
3 Fe 4g 0.152103 0.832114 0.463457 1.65 . .
4 Fe 4g 0.152103 0.167886 0.963457 1.65 . .
5 Fe 4g 0.064246 0.328346 0.151800 1.99 . .
6 Fe 4g 0.847897 0.832114 0.036543 1.65 . .
7 Fe 4g 0.426631 0.837928 0.846633 2.00 . .
8 Fe 4g 0.000000 0.187698 0.750000 1.04 . .
9 Fe 4g 0.573369 0.162072 0.153367 2.00 . .
10 Fe 4g 0.935754 0.328346 0.348200 1.99 . .
11 Fe 4g 0.064246 0.671654 0.651800 1.99 . .
12 Fe 4g 0.650524 0.665408 0.463062 1.60 . .
13 Fe 2e 0.847897 0.167886 0.536543 1.65 . .
14 Fe 2e 0.650524 0.334592 0.963062 1.60 . .
15 Fe 4g 0.349476 0.334592 0.536938 1.60 . .
16 Fe 4g 0.349476 0.665408 0.036938 1.60 . .
17 Fe 4g 0.000000 0.812302 0.250000 1.04 . .
18 Fe 4g 0.935754 0.671654 0.848200 1.99 . .
19 Fe 2f 0.500000 0.674949 0.250000 1.07 . .
20 Fe 2f 0.500000 0.325051 0.750000 1.07 . .
21 C 4g 0.283795 0.440318 0.864109 -0.11 . .
22 C 4g 0.716205 0.440318 0.635891 -0.11 . .
23 C 4g 0.780262 0.932287 0.362440 -0.11 . .
24 C 4g 0.780262 0.067713 0.862440 -0.11 . .
25 C 4g 0.219738 0.932287 0.137560 -0.11 . .
26 C 4g 0.716205 0.559682 0.135891 -0.11 . .
27 C 4g 0.219738 0.067713 0.637560 -0.11 . .
28 C 4g 0.283795 0.559682 0.364109 -0.11 . .
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 4g 2 Fe 4g 3.83 .
1 Fe 4g 3 Fe 4g 2.68 .
1 Fe 4g 4 Fe 4g 4.39 .
1 Fe 4g 5 Fe 4g 2.62 .
1 Fe 4g 6 Fe 4g 4.26 .
1 Fe 4g 7 Fe 4g 6.17 .
1 Fe 4g 8 Fe 4g 4.85 .
1 Fe 4g 9 Fe 4g 2.63 .
1 Fe 4g 10 Fe 4g 2.57 .
1 Fe 4g 11 Fe 4g 4.66 .
1 Fe 4g 12 Fe 4g 2.71 .
1 Fe 4g 13 Fe 2e 2.61 .
1 Fe 4g 14 Fe 2e 5.10 .
1 Fe 4g 15 Fe 4g 2.54 .
1 Fe 4g 16 Fe 4g 4.26 .
1 Fe 4g 17 Fe 4g 2.64 .
1 Fe 4g 18 Fe 4g 6.17 .
1 Fe 4g 19 Fe 2f 2.56 .
1 Fe 4g 20 Fe 2f 4.80 .
1 Fe 4g 21 C 4g 5.76 .
1 Fe 4g 22 C 4g 3.58 .
1 Fe 4g 23 C 4g 2.01 .
1 Fe 4g 24 C 4g 5.78 .
1 Fe 4g 25 C 4g 2.63 .
1 Fe 4g 26 C 4g 3.72 .
1 Fe 4g 27 C 4g 3.94 .
1 Fe 4g 28 C 4g 1.97 .
2 Fe 4g 3 Fe 4g 2.61 .
2 Fe 4g 4 Fe 4g 4.26 .
2 Fe 4g 5 Fe 4g 6.17 .
2 Fe 4g 6 Fe 4g 4.39 .
2 Fe 4g 7 Fe 4g 2.63 .
2 Fe 4g 8 Fe 4g 2.64 .
2 Fe 4g 9 Fe 4g 6.17 .
2 Fe 4g 10 Fe 4g 4.66 .
2 Fe 4g 11 Fe 4g 2.57 .
2 Fe 4g 12 Fe 4g 2.54 .
2 Fe 4g 13 Fe 2e 2.68 .
2 Fe 4g 14 Fe 2e 4.26 .
2 Fe 4g 15 Fe 4g 2.71 .
2 Fe 4g 16 Fe 4g 5.10 .
2 Fe 4g 17 Fe 4g 4.85 .
2 Fe 4g 18 Fe 4g 2.62 .
2 Fe 4g 19 Fe 2f 4.80 .
2 Fe 4g 20 Fe 2f 2.56 .
2 Fe 4g 21 C 4g 3.72 .
2 Fe 4g 22 C 4g 1.97 .
2 Fe 4g 23 C 4g 3.94 .
2 Fe 4g 24 C 4g 2.63 .
2 Fe 4g 25 C 4g 5.78 .
2 Fe 4g 26 C 4g 5.76 .
2 Fe 4g 27 C 4g 2.01 .
2 Fe 4g 28 C 4g 3.58 .
3 Fe 4g 4 Fe 4g 6.18 .
3 Fe 4g 5 Fe 4g 4.27 .
3 Fe 4g 6 Fe 4g 4.90 .
3 Fe 4g 7 Fe 4g 4.39 .
3 Fe 4g 8 Fe 4g 4.06 .
3 Fe 4g 9 Fe 4g 4.26 .
3 Fe 4g 10 Fe 4g 2.69 .
3 Fe 4g 11 Fe 4g 2.53 .
3 Fe 4g 12 Fe 4g 2.61 .
3 Fe 4g 13 Fe 2e 2.48 .
3 Fe 4g 14 Fe 2e 6.20 .
3 Fe 4g 15 Fe 4g 2.51 .
3 Fe 4g 16 Fe 4g 5.53 .
3 Fe 4g 17 Fe 4g 2.45 .
3 Fe 4g 18 Fe 4g 5.09 .
3 Fe 4g 19 Fe 2f 3.56 .
3 Fe 4g 20 Fe 2f 4.04 .
3 Fe 4g 21 C 4g 4.98 .
3 Fe 4g 22 C 4g 3.46 .
3 Fe 4g 23 C 4g 1.96 .
3 Fe 4g 24 C 4g 5.02 .
3 Fe 4g 25 C 4g 4.04 .
3 Fe 4g 26 C 4g 4.09 .
3 Fe 4g 27 C 4g 2.28 .
3 Fe 4g 28 C 4g 1.96 .
4 Fe 4g 5 Fe 4g 2.53 .
4 Fe 4g 6 Fe 4g 2.48 .
4 Fe 4g 7 Fe 4g 2.68 .
4 Fe 4g 8 Fe 4g 2.45 .
4 Fe 4g 9 Fe 4g 2.61 .
4 Fe 4g 10 Fe 4g 5.09 .
4 Fe 4g 11 Fe 4g 4.27 .
4 Fe 4g 12 Fe 4g 6.20 .
4 Fe 4g 13 Fe 2e 4.90 .
4 Fe 4g 14 Fe 2e 2.61 .
4 Fe 4g 15 Fe 4g 5.53 .
4 Fe 4g 16 Fe 4g 2.51 .
4 Fe 4g 17 Fe 4g 4.06 .
4 Fe 4g 18 Fe 4g 2.69 .
4 Fe 4g 19 Fe 2f 4.04 .
4 Fe 4g 20 Fe 2f 3.56 .
4 Fe 4g 21 C 4g 1.96 .
4 Fe 4g 22 C 4g 4.09 .
4 Fe 4g 23 C 4g 5.02 .
4 Fe 4g 24 C 4g 1.96 .
4 Fe 4g 25 C 4g 2.28 .
4 Fe 4g 26 C 4g 3.46 .
4 Fe 4g 27 C 4g 4.04 .
4 Fe 4g 28 C 4g 4.98 .
5 Fe 4g 6 Fe 4g 2.69 .
5 Fe 4g 7 Fe 4g 4.66 .
5 Fe 4g 8 Fe 4g 4.77 .
5 Fe 4g 9 Fe 4g 2.57 .
5 Fe 4g 10 Fe 4g 2.61 .
5 Fe 4g 11 Fe 4g 6.19 .
5 Fe 4g 12 Fe 4g 4.30 .
5 Fe 4g 13 Fe 2e 5.09 .
5 Fe 4g 14 Fe 2e 2.59 .
5 Fe 4g 15 Fe 4g 4.42 .
5 Fe 4g 16 Fe 4g 2.72 .
5 Fe 4g 17 Fe 4g 2.55 .
5 Fe 4g 18 Fe 4g 3.83 .
5 Fe 4g 19 Fe 2f 2.67 .
5 Fe 4g 20 Fe 2f 4.82 .
5 Fe 4g 21 C 4g 3.94 .
5 Fe 4g 22 C 4g 5.79 .
5 Fe 4g 23 C 4g 3.70 .
5 Fe 4g 24 C 4g 3.55 .
5 Fe 4g 25 C 4g 1.98 .
5 Fe 4g 26 C 4g 1.99 .
5 Fe 4g 27 C 4g 5.77 .
5 Fe 4g 28 C 4g 2.67 .
6 Fe 4g 7 Fe 4g 2.61 .
6 Fe 4g 8 Fe 4g 4.06 .
6 Fe 4g 9 Fe 4g 2.68 .
6 Fe 4g 10 Fe 4g 4.27 .
6 Fe 4g 11 Fe 4g 5.09 .
6 Fe 4g 12 Fe 4g 5.53 .
6 Fe 4g 13 Fe 2e 6.18 .
6 Fe 4g 14 Fe 2e 2.51 .
6 Fe 4g 15 Fe 4g 6.20 .
6 Fe 4g 16 Fe 4g 2.61 .
6 Fe 4g 17 Fe 4g 2.45 .
6 Fe 4g 18 Fe 4g 2.53 .
6 Fe 4g 19 Fe 2f 3.56 .
6 Fe 4g 20 Fe 2f 4.04 .
6 Fe 4g 21 C 4g 3.46 .
6 Fe 4g 22 C 4g 4.98 .
6 Fe 4g 23 C 4g 4.04 .
6 Fe 4g 24 C 4g 2.28 .
6 Fe 4g 25 C 4g 1.96 .
6 Fe 4g 26 C 4g 1.96 .
6 Fe 4g 27 C 4g 5.02 .
6 Fe 4g 28 C 4g 4.09 .
7 Fe 4g 8 Fe 4g 2.64 .
7 Fe 4g 9 Fe 4g 3.83 .
7 Fe 4g 10 Fe 4g 6.17 .
7 Fe 4g 11 Fe 4g 2.62 .
7 Fe 4g 12 Fe 4g 5.10 .
7 Fe 4g 13 Fe 2e 4.26 .
7 Fe 4g 14 Fe 2e 2.71 .
7 Fe 4g 15 Fe 4g 4.26 .
7 Fe 4g 16 Fe 4g 2.54 .
7 Fe 4g 17 Fe 4g 4.85 .
7 Fe 4g 18 Fe 4g 2.57 .
7 Fe 4g 19 Fe 2f 4.80 .
7 Fe 4g 20 Fe 2f 2.56 .
7 Fe 4g 21 C 4g 1.97 .
7 Fe 4g 22 C 4g 3.72 .
7 Fe 4g 23 C 4g 5.78 .
7 Fe 4g 24 C 4g 2.01 .
7 Fe 4g 25 C 4g 3.94 .
7 Fe 4g 26 C 4g 3.58 .
7 Fe 4g 27 C 4g 2.63 .
7 Fe 4g 28 C 4g 5.76 .
8 Fe 4g 9 Fe 4g 4.85 .
8 Fe 4g 10 Fe 4g 4.77 .
8 Fe 4g 11 Fe 4g 2.55 .
8 Fe 4g 12 Fe 4g 4.01 .
8 Fe 4g 13 Fe 2e 2.45 .
8 Fe 4g 14 Fe 2e 3.55 .
8 Fe 4g 15 Fe 4g 3.55 .
8 Fe 4g 16 Fe 4g 4.01 .
8 Fe 4g 17 Fe 4g 6.23 .
8 Fe 4g 18 Fe 4g 2.55 .
8 Fe 4g 19 Fe 2f 6.19 .
8 Fe 4g 20 Fe 2f 2.58 .
8 Fe 4g 21 C 4g 2.02 .
8 Fe 4g 22 C 4g 2.02 .
8 Fe 4g 23 C 4g 4.60 .
8 Fe 4g 24 C 4g 2.04 .
8 Fe 4g 25 C 4g 4.60 .
8 Fe 4g 26 C 4g 5.24 .
8 Fe 4g 27 C 4g 2.04 .
8 Fe 4g 28 C 4g 5.24 .
9 Fe 4g 10 Fe 4g 2.62 .
9 Fe 4g 11 Fe 4g 6.17 .
9 Fe 4g 12 Fe 4g 4.26 .
9 Fe 4g 13 Fe 2e 4.39 .
9 Fe 4g 14 Fe 2e 2.54 .
9 Fe 4g 15 Fe 4g 5.10 .
9 Fe 4g 16 Fe 4g 2.71 .
9 Fe 4g 17 Fe 4g 2.64 .
9 Fe 4g 18 Fe 4g 4.66 .
9 Fe 4g 19 Fe 2f 2.56 .
9 Fe 4g 20 Fe 2f 4.80 .
9 Fe 4g 21 C 4g 3.58 .
9 Fe 4g 22 C 4g 5.76 .
9 Fe 4g 23 C 4g 2.63 .
9 Fe 4g 24 C 4g 3.94 .
9 Fe 4g 25 C 4g 2.01 .
9 Fe 4g 26 C 4g 1.97 .
9 Fe 4g 27 C 4g 5.78 .
9 Fe 4g 28 C 4g 3.72 .
10 Fe 4g 11 Fe 4g 3.83 .
10 Fe 4g 12 Fe 4g 2.72 .
10 Fe 4g 13 Fe 2e 2.53 .
10 Fe 4g 14 Fe 2e 4.42 .
10 Fe 4g 15 Fe 4g 2.59 .
10 Fe 4g 16 Fe 4g 4.30 .
10 Fe 4g 17 Fe 4g 2.55 .
10 Fe 4g 18 Fe 4g 6.19 .
10 Fe 4g 19 Fe 2f 2.67 .
10 Fe 4g 20 Fe 2f 4.82 .
10 Fe 4g 21 C 4g 5.79 .
10 Fe 4g 22 C 4g 3.94 .
10 Fe 4g 23 C 4g 1.98 .
10 Fe 4g 24 C 4g 5.77 .
10 Fe 4g 25 C 4g 3.70 .
10 Fe 4g 26 C 4g 2.67 .
10 Fe 4g 27 C 4g 3.55 .
10 Fe 4g 28 C 4g 1.99 .
11 Fe 4g 12 Fe 4g 2.59 .
11 Fe 4g 13 Fe 2e 2.69 .
11 Fe 4g 14 Fe 2e 4.30 .
11 Fe 4g 15 Fe 4g 2.72 .
11 Fe 4g 16 Fe 4g 4.42 .
11 Fe 4g 17 Fe 4g 4.77 .
11 Fe 4g 18 Fe 4g 2.61 .
11 Fe 4g 19 Fe 2f 4.82 .
11 Fe 4g 20 Fe 2f 2.67 .
11 Fe 4g 21 C 4g 2.67 .
11 Fe 4g 22 C 4g 1.99 .
11 Fe 4g 23 C 4g 3.55 .
11 Fe 4g 24 C 4g 3.70 .
11 Fe 4g 25 C 4g 5.77 .
11 Fe 4g 26 C 4g 5.79 .
11 Fe 4g 27 C 4g 1.98 .
11 Fe 4g 28 C 4g 3.94 .
12 Fe 4g 13 Fe 2e 2.51 .
12 Fe 4g 14 Fe 2e 6.18 .
12 Fe 4g 15 Fe 4g 2.46 .
12 Fe 4g 16 Fe 4g 4.89 .
12 Fe 4g 17 Fe 4g 3.55 .
12 Fe 4g 18 Fe 4g 4.42 .
12 Fe 4g 19 Fe 2f 2.44 .
12 Fe 4g 20 Fe 2f 4.03 .
12 Fe 4g 21 C 4g 5.03 .
12 Fe 4g 22 C 4g 2.24 .
12 Fe 4g 23 C 4g 1.95 .
12 Fe 4g 24 C 4g 4.98 .
12 Fe 4g 25 C 4g 4.05 .
12 Fe 4g 26 C 4g 4.06 .
12 Fe 4g 27 C 4g 3.51 .
12 Fe 4g 28 C 4g 1.93 .
13 Fe 2e 14 Fe 2e 5.53 .
13 Fe 2e 15 Fe 4g 2.61 .
13 Fe 2e 16 Fe 4g 6.20 .
13 Fe 2e 17 Fe 4g 4.06 .
13 Fe 2e 18 Fe 4g 4.27 .
13 Fe 2e 19 Fe 2f 4.04 .
13 Fe 2e 20 Fe 2f 3.56 .
13 Fe 2e 21 C 4g 4.09 .
13 Fe 2e 22 C 4g 1.96 .
13 Fe 2e 23 C 4g 2.28 .
13 Fe 2e 24 C 4g 4.04 .
13 Fe 2e 25 C 4g 5.02 .
13 Fe 2e 26 C 4g 4.98 .
13 Fe 2e 27 C 4g 1.96 .
13 Fe 2e 28 C 4g 3.46 .
14 Fe 2e 15 Fe 4g 4.89 .
14 Fe 2e 16 Fe 4g 2.46 .
14 Fe 2e 17 Fe 4g 4.01 .
14 Fe 2e 18 Fe 4g 2.72 .
14 Fe 2e 19 Fe 2f 4.03 .
14 Fe 2e 20 Fe 2f 2.44 .
14 Fe 2e 21 C 4g 1.93 .
14 Fe 2e 22 C 4g 4.06 .
14 Fe 2e 23 C 4g 4.98 .
14 Fe 2e 24 C 4g 1.95 .
14 Fe 2e 25 C 4g 3.51 .
14 Fe 2e 26 C 4g 2.24 .
14 Fe 2e 27 C 4g 4.05 .
14 Fe 2e 28 C 4g 5.03 .
15 Fe 4g 16 Fe 4g 6.18 .
15 Fe 4g 17 Fe 4g 4.01 .
15 Fe 4g 18 Fe 4g 4.30 .
15 Fe 4g 19 Fe 2f 4.03 .
15 Fe 4g 20 Fe 2f 2.44 .
15 Fe 4g 21 C 4g 4.06 .
15 Fe 4g 22 C 4g 1.93 .
15 Fe 4g 23 C 4g 3.51 .
15 Fe 4g 24 C 4g 4.05 .
15 Fe 4g 25 C 4g 4.98 .
15 Fe 4g 26 C 4g 5.03 .
15 Fe 4g 27 C 4g 1.95 .
15 Fe 4g 28 C 4g 2.24 .
16 Fe 4g 17 Fe 4g 3.55 .
16 Fe 4g 18 Fe 4g 2.59 .
16 Fe 4g 19 Fe 2f 2.44 .
16 Fe 4g 20 Fe 2f 4.03 .
16 Fe 4g 21 C 4g 2.24 .
16 Fe 4g 22 C 4g 5.03 .
16 Fe 4g 23 C 4g 4.05 .
16 Fe 4g 24 C 4g 3.51 .
16 Fe 4g 25 C 4g 1.95 .
16 Fe 4g 26 C 4g 1.93 .
16 Fe 4g 27 C 4g 4.98 .
16 Fe 4g 28 C 4g 4.06 .
17 Fe 4g 18 Fe 4g 4.77 .
17 Fe 4g 19 Fe 2f 2.58 .
17 Fe 4g 20 Fe 2f 6.19 .
17 Fe 4g 21 C 4g 5.24 .
17 Fe 4g 22 C 4g 5.24 .
17 Fe 4g 23 C 4g 2.04 .
17 Fe 4g 24 C 4g 4.60 .
17 Fe 4g 25 C 4g 2.04 .
17 Fe 4g 26 C 4g 2.02 .
17 Fe 4g 27 C 4g 4.60 .
17 Fe 4g 28 C 4g 2.02 .
18 Fe 4g 19 Fe 2f 4.82 .
18 Fe 4g 20 Fe 2f 2.67 .
18 Fe 4g 21 C 4g 1.99 .
18 Fe 4g 22 C 4g 2.67 .
18 Fe 4g 23 C 4g 5.77 .
18 Fe 4g 24 C 4g 1.98 .
18 Fe 4g 25 C 4g 3.55 .
18 Fe 4g 26 C 4g 3.94 .
18 Fe 4g 27 C 4g 3.70 .
18 Fe 4g 28 C 4g 5.79 .
19 Fe 2f 20 Fe 2f 6.20 .
19 Fe 2f 21 C 4g 4.56 .
19 Fe 2f 22 C 4g 4.56 .
19 Fe 2f 23 C 4g 2.01 .
19 Fe 2f 24 C 4g 5.29 .
19 Fe 2f 25 C 4g 2.01 .
19 Fe 2f 26 C 4g 2.04 .
19 Fe 2f 27 C 4g 5.29 .
19 Fe 2f 28 C 4g 2.04 .
20 Fe 2f 21 C 4g 2.04 .
20 Fe 2f 22 C 4g 2.04 .
20 Fe 2f 23 C 4g 5.29 .
20 Fe 2f 24 C 4g 2.01 .
20 Fe 2f 25 C 4g 5.29 .
20 Fe 2f 26 C 4g 4.56 .
20 Fe 2f 27 C 4g 2.01 .
20 Fe 2f 28 C 4g 4.56 .
21 C 4g 22 C 4g 3.32 .
21 C 4g 23 C 4g 6.18 .
21 C 4g 24 C 4g 3.01 .
21 C 4g 25 C 4g 4.05 .
21 C 4g 26 C 4g 3.39 .
21 C 4g 27 C 4g 3.13 .
21 C 4g 28 C 4g 6.02 .
22 C 4g 23 C 4g 4.05 .
22 C 4g 24 C 4g 3.13 .
22 C 4g 25 C 4g 6.18 .
22 C 4g 26 C 4g 6.02 .
22 C 4g 27 C 4g 3.01 .
22 C 4g 28 C 4g 3.39 .
23 C 4g 24 C 4g 6.02 .
23 C 4g 25 C 4g 3.28 .
23 C 4g 26 C 4g 3.13 .
23 C 4g 27 C 4g 3.45 .
23 C 4g 28 C 4g 3.01 .
24 C 4g 25 C 4g 3.45 .
24 C 4g 26 C 4g 4.05 .
24 C 4g 27 C 4g 3.28 .
24 C 4g 28 C 4g 6.18 .
25 C 4g 26 C 4g 3.01 .
25 C 4g 27 C 4g 6.02 .
25 C 4g 28 C 4g 3.13 .
26 C 4g 27 C 4g 6.18 .
26 C 4g 28 C 4g 3.32 .
27 C 4g 28 C 4g 4.05 .
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) = (10, 12, 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-645339
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