Material:

Mn4FeC2

ID:

MMD-2583

Explore database:

Compounds with the same formula: Mn4FeC2 (1 entry found)
Compounds with the same elements: Mn-Fe-C (3 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

5

Hermann-Mauguin

C2

Hall

C 2y

Point group

2

Structure data:

Normalized formula

Mn4FeC2

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)

11.5898

b (Å)

4.4891

c (Å)

5.0035

α (deg.)

90.000

β (deg.)

97.369

γ (deg.)

90.000

Volume (Å3)

258.168

Density (g/cm3)

7.709

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-56.7 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: Mn4FeC2

1 entry found

Compounds with the same elements: Mn-Fe-C

3 entries found

Binary compounds in Mn-Fe system

6 entries found

Binary compounds in Mn-C system

4 entries found

Binary compounds in Fe-C system

19 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

13.27 μB/cell

Averaged magnetic moment

0.47 μB/atom

Magnetic polarization, Js = μ0Ms

0.60 T (= 477.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.22 MJ/m3 (= -0.36 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.49 MJ/m3 (= -0.79 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.27 MJ/m3 (= -0.43 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.89

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 4c 0.717830 0.912752 0.060558 -0.37 . .
2 Mn 4c 0.782170 0.412752 0.939442 -0.37 . .
3 Mn 4c 0.000000 0.574442 0.500000 -0.47 . .
4 Mn 4c 0.000000 0.428178 0.000000 -0.77 . .
5 Mn 2b 0.901125 0.090925 0.329782 1.50 . .
6 Mn 2b 0.598875 0.590925 0.670218 1.50 . .
7 Mn 2a 0.597224 0.414829 0.164984 1.43 . .
8 Mn 2a 0.902776 0.914829 0.835016 1.43 . .
9 Mn 4c 0.217830 0.412752 0.060558 -0.37 . .
10 Mn 4c 0.282170 0.912752 0.939442 -0.37 . .
11 Mn 4c 0.500000 0.074442 0.500000 -0.47 . .
12 Mn 4c 0.500000 0.928178 0.000000 -0.77 . .
13 Mn 4c 0.401125 0.590925 0.329782 1.50 . .
14 Mn 4c 0.098875 0.090925 0.670218 1.50 . .
15 Mn 4c 0.097224 0.914829 0.164984 1.43 . .
16 Mn 4c 0.402776 0.414829 0.835016 1.43 . .
17 Fe 4c 0.783185 0.579666 0.438606 1.14 . .
18 Fe 4c 0.716815 0.079666 0.561394 1.14 . .
19 Fe 4c 0.283185 0.079666 0.438606 1.14 . .
20 Fe 4c 0.216815 0.579666 0.561394 1.14 . .
21 C 4c 0.886682 0.316158 0.669698 -0.02 . .
22 C 4c 0.613318 0.816158 0.330302 -0.02 . .
23 C 4c 0.614520 0.184360 0.828413 -0.00 . .
24 C 4c 0.885480 0.684360 0.171587 -0.00 . .
25 C 4c 0.386682 0.816158 0.669698 -0.02 . .
26 C 4c 0.113318 0.316158 0.330302 -0.02 . .
27 C 4c 0.114520 0.684360 0.828413 -0.00 . .
28 C 4c 0.385480 0.184360 0.171587 -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 Mn 4c 2 Mn 4c 2.47 .
1 Mn 4c 3 Mn 4c 4.00 .
1 Mn 4c 4 Mn 4c 3.97 .
1 Mn 4c 5 Mn 2b 2.50 .
1 Mn 4c 6 Mn 2b 2.67 .
1 Mn 4c 7 Mn 2a 2.72 .
1 Mn 4c 8 Mn 2a 2.55 .
1 Mn 4c 9 Mn 4c 6.21 .
1 Mn 4c 10 Mn 4c 5.01 .
1 Mn 4c 11 Mn 4c 3.60 .
1 Mn 4c 12 Mn 4c 2.50 .
1 Mn 4c 13 Mn 4c 4.32 .
1 Mn 4c 14 Mn 4c 5.10 .
1 Mn 4c 15 Mn 4c 4.36 .
1 Mn 4c 16 Mn 4c 4.31 .
1 Mn 4c 17 Fe 4c 2.45 .
1 Mn 4c 18 Fe 4c 2.61 .
1 Mn 4c 19 Fe 4c 5.62 .
1 Mn 4c 20 Fe 4c 6.18 .
1 Mn 4c 21 C 4c 3.45 .
1 Mn 4c 22 C 4c 1.97 .
1 Mn 4c 23 C 4c 1.98 .
1 Mn 4c 24 C 4c 2.20 .
1 Mn 4c 25 C 4c 4.10 .
1 Mn 4c 26 C 4c 4.95 .
1 Mn 4c 27 C 4c 4.99 .
1 Mn 4c 28 C 4c 4.15 .
2 Mn 4c 3 Mn 4c 3.60 .
2 Mn 4c 4 Mn 4c 2.50 .
2 Mn 4c 5 Mn 2b 2.67 .
2 Mn 4c 6 Mn 2b 2.50 .
2 Mn 4c 7 Mn 2a 2.55 .
2 Mn 4c 8 Mn 2a 2.72 .
2 Mn 4c 9 Mn 4c 5.01 .
2 Mn 4c 10 Mn 4c 6.21 .
2 Mn 4c 11 Mn 4c 4.00 .
2 Mn 4c 12 Mn 4c 3.97 .
2 Mn 4c 13 Mn 4c 5.10 .
2 Mn 4c 14 Mn 4c 4.32 .
2 Mn 4c 15 Mn 4c 4.31 .
2 Mn 4c 16 Mn 4c 4.36 .
2 Mn 4c 17 Fe 4c 2.61 .
2 Mn 4c 18 Fe 4c 2.45 .
2 Mn 4c 19 Fe 4c 6.18 .
2 Mn 4c 20 Fe 4c 5.62 .
2 Mn 4c 21 C 4c 1.97 .
2 Mn 4c 22 C 4c 3.45 .
2 Mn 4c 23 C 4c 2.20 .
2 Mn 4c 24 C 4c 1.98 .
2 Mn 4c 25 C 4c 4.95 .
2 Mn 4c 26 C 4c 4.10 .
2 Mn 4c 27 C 4c 4.15 .
2 Mn 4c 28 C 4c 4.99 .
3 Mn 4c 4 Mn 4c 2.59 .
3 Mn 4c 5 Mn 2b 2.55 .
3 Mn 4c 6 Mn 2b 4.83 .
3 Mn 4c 7 Mn 2a 4.81 .
3 Mn 4c 8 Mn 2a 2.63 .
3 Mn 4c 9 Mn 4c 3.60 .
3 Mn 4c 10 Mn 4c 4.00 .
3 Mn 4c 11 Mn 4c 6.21 .
3 Mn 4c 12 Mn 4c 6.22 .
3 Mn 4c 13 Mn 4c 4.83 .
3 Mn 4c 14 Mn 4c 2.55 .
3 Mn 4c 15 Mn 4c 2.63 .
3 Mn 4c 16 Mn 4c 4.81 .
3 Mn 4c 17 Fe 4c 2.49 .
3 Mn 4c 18 Fe 4c 4.01 .
3 Mn 4c 19 Fe 4c 4.01 .
3 Mn 4c 20 Fe 4c 2.49 .
3 Mn 4c 21 C 4c 2.02 .
3 Mn 4c 22 C 4c 4.58 .
3 Mn 4c 23 C 4c 5.25 .
3 Mn 4c 24 C 4c 2.04 .
3 Mn 4c 25 C 4c 4.58 .
3 Mn 4c 26 C 4c 2.02 .
3 Mn 4c 27 C 4c 2.04 .
3 Mn 4c 28 C 4c 5.25 .
4 Mn 4c 5 Mn 2b 2.61 .
4 Mn 4c 6 Mn 2b 4.79 .
4 Mn 4c 7 Mn 2a 4.84 .
4 Mn 4c 8 Mn 2a 2.55 .
4 Mn 4c 9 Mn 4c 2.50 .
4 Mn 4c 10 Mn 4c 3.97 .
4 Mn 4c 11 Mn 4c 6.22 .
4 Mn 4c 12 Mn 4c 6.21 .
4 Mn 4c 13 Mn 4c 4.79 .
4 Mn 4c 14 Mn 4c 2.61 .
4 Mn 4c 15 Mn 4c 2.55 .
4 Mn 4c 16 Mn 4c 4.84 .
4 Mn 4c 17 Fe 4c 3.59 .
4 Mn 4c 18 Fe 4c 4.02 .
4 Mn 4c 19 Fe 4c 4.02 .
4 Mn 4c 20 Fe 4c 3.59 .
4 Mn 4c 21 C 4c 2.04 .
4 Mn 4c 22 C 4c 5.27 .
4 Mn 4c 23 C 4c 4.57 .
4 Mn 4c 24 C 4c 2.03 .
4 Mn 4c 25 C 4c 5.27 .
4 Mn 4c 26 C 4c 2.04 .
4 Mn 4c 27 C 4c 2.03 .
4 Mn 4c 28 C 4c 4.57 .
5 Mn 2b 6 Mn 2b 4.66 .
5 Mn 2b 7 Mn 2a 3.80 .
5 Mn 2b 8 Mn 2a 2.60 .
5 Mn 2b 9 Mn 4c 4.32 .
5 Mn 2b 10 Mn 4c 5.10 .
5 Mn 2b 11 Mn 4c 4.83 .
5 Mn 2b 12 Mn 4c 4.79 .
5 Mn 2b 13 Mn 4c 6.21 .
5 Mn 2b 14 Mn 4c 2.67 .
5 Mn 2b 15 Mn 4c 2.64 .
5 Mn 2b 16 Mn 4c 6.16 .
5 Mn 2b 17 Fe 4c 2.68 .
5 Mn 2b 18 Fe 4c 2.56 .
5 Mn 2b 19 Fe 4c 4.39 .
5 Mn 2b 20 Fe 4c 4.30 .
5 Mn 2b 21 C 4c 2.00 .
5 Mn 2b 22 C 4c 3.56 .
5 Mn 2b 23 C 4c 3.92 .
5 Mn 2b 24 C 4c 1.99 .
5 Mn 2b 25 C 4c 5.80 .
5 Mn 2b 26 C 4c 2.66 .
5 Mn 2b 27 C 4c 3.75 .
5 Mn 2b 28 C 4c 5.78 .
6 Mn 2b 7 Mn 2a 2.60 .
6 Mn 2b 8 Mn 2a 3.80 .
6 Mn 2b 9 Mn 4c 5.10 .
6 Mn 2b 10 Mn 4c 4.32 .
6 Mn 2b 11 Mn 4c 2.55 .
6 Mn 2b 12 Mn 4c 2.61 .
6 Mn 2b 13 Mn 4c 2.67 .
6 Mn 2b 14 Mn 4c 6.21 .
6 Mn 2b 15 Mn 4c 6.16 .
6 Mn 2b 16 Mn 4c 2.64 .
6 Mn 2b 17 Fe 4c 2.56 .
6 Mn 2b 18 Fe 4c 2.68 .
6 Mn 2b 19 Fe 4c 4.30 .
6 Mn 2b 20 Fe 4c 4.39 .
6 Mn 2b 21 C 4c 3.56 .
6 Mn 2b 22 C 4c 2.00 .
6 Mn 2b 23 C 4c 1.99 .
6 Mn 2b 24 C 4c 3.92 .
6 Mn 2b 25 C 4c 2.66 .
6 Mn 2b 26 C 4c 5.80 .
6 Mn 2b 27 C 4c 5.78 .
6 Mn 2b 28 C 4c 3.75 .
7 Mn 2a 8 Mn 2a 4.67 .
7 Mn 2a 9 Mn 4c 4.36 .
7 Mn 2a 10 Mn 4c 4.31 .
7 Mn 2a 11 Mn 4c 2.63 .
7 Mn 2a 12 Mn 4c 2.55 .
7 Mn 2a 13 Mn 4c 2.64 .
7 Mn 2a 14 Mn 4c 6.16 .
7 Mn 2a 15 Mn 4c 6.21 .
7 Mn 2a 16 Mn 4c 2.62 .
7 Mn 2a 17 Fe 4c 2.51 .
7 Mn 2a 18 Fe 4c 2.72 .
7 Mn 2a 19 Fe 4c 4.32 .
7 Mn 2a 20 Fe 4c 5.07 .
7 Mn 2a 21 C 4c 3.96 .
7 Mn 2a 22 C 4c 1.98 .
7 Mn 2a 23 C 4c 2.01 .
7 Mn 2a 24 C 4c 3.55 .
7 Mn 2a 25 C 4c 3.71 .
7 Mn 2a 26 C 4c 5.79 .
7 Mn 2a 27 C 4c 5.76 .
7 Mn 2a 28 C 4c 2.67 .
8 Mn 2a 9 Mn 4c 4.31 .
8 Mn 2a 10 Mn 4c 4.36 .
8 Mn 2a 11 Mn 4c 4.81 .
8 Mn 2a 12 Mn 4c 4.84 .
8 Mn 2a 13 Mn 4c 6.16 .
8 Mn 2a 14 Mn 4c 2.64 .
8 Mn 2a 15 Mn 4c 2.62 .
8 Mn 2a 16 Mn 4c 6.21 .
8 Mn 2a 17 Fe 4c 2.72 .
8 Mn 2a 18 Fe 4c 2.51 .
8 Mn 2a 19 Fe 4c 5.07 .
8 Mn 2a 20 Fe 4c 4.32 .
8 Mn 2a 21 C 4c 1.98 .
8 Mn 2a 22 C 4c 3.96 .
8 Mn 2a 23 C 4c 3.55 .
8 Mn 2a 24 C 4c 2.01 .
8 Mn 2a 25 C 4c 5.79 .
8 Mn 2a 26 C 4c 3.71 .
8 Mn 2a 27 C 4c 2.67 .
8 Mn 2a 28 C 4c 5.76 .
9 Mn 4c 10 Mn 4c 2.47 .
9 Mn 4c 11 Mn 4c 4.00 .
9 Mn 4c 12 Mn 4c 3.97 .
9 Mn 4c 13 Mn 4c 2.50 .
9 Mn 4c 14 Mn 4c 2.67 .
9 Mn 4c 15 Mn 4c 2.72 .
9 Mn 4c 16 Mn 4c 2.55 .
9 Mn 4c 17 Fe 4c 5.62 .
9 Mn 4c 18 Fe 4c 6.18 .
9 Mn 4c 19 Fe 4c 2.45 .
9 Mn 4c 20 Fe 4c 2.61 .
9 Mn 4c 21 C 4c 4.10 .
9 Mn 4c 22 C 4c 4.95 .
9 Mn 4c 23 C 4c 4.99 .
9 Mn 4c 24 C 4c 4.15 .
9 Mn 4c 25 C 4c 3.45 .
9 Mn 4c 26 C 4c 1.97 .
9 Mn 4c 27 C 4c 1.98 .
9 Mn 4c 28 C 4c 2.20 .
10 Mn 4c 11 Mn 4c 3.60 .
10 Mn 4c 12 Mn 4c 2.50 .
10 Mn 4c 13 Mn 4c 2.67 .
10 Mn 4c 14 Mn 4c 2.50 .
10 Mn 4c 15 Mn 4c 2.55 .
10 Mn 4c 16 Mn 4c 2.72 .
10 Mn 4c 17 Fe 4c 6.18 .
10 Mn 4c 18 Fe 4c 5.62 .
10 Mn 4c 19 Fe 4c 2.61 .
10 Mn 4c 20 Fe 4c 2.45 .
10 Mn 4c 21 C 4c 4.95 .
10 Mn 4c 22 C 4c 4.10 .
10 Mn 4c 23 C 4c 4.15 .
10 Mn 4c 24 C 4c 4.99 .
10 Mn 4c 25 C 4c 1.97 .
10 Mn 4c 26 C 4c 3.45 .
10 Mn 4c 27 C 4c 2.20 .
10 Mn 4c 28 C 4c 1.98 .
11 Mn 4c 12 Mn 4c 2.59 .
11 Mn 4c 13 Mn 4c 2.55 .
11 Mn 4c 14 Mn 4c 4.83 .
11 Mn 4c 15 Mn 4c 4.81 .
11 Mn 4c 16 Mn 4c 2.63 .
11 Mn 4c 17 Fe 4c 4.01 .
11 Mn 4c 18 Fe 4c 2.49 .
11 Mn 4c 19 Fe 4c 2.49 .
11 Mn 4c 20 Fe 4c 4.01 .
11 Mn 4c 21 C 4c 4.58 .
11 Mn 4c 22 C 4c 2.02 .
11 Mn 4c 23 C 4c 2.04 .
11 Mn 4c 24 C 4c 5.25 .
11 Mn 4c 25 C 4c 2.02 .
11 Mn 4c 26 C 4c 4.58 .
11 Mn 4c 27 C 4c 5.25 .
11 Mn 4c 28 C 4c 2.04 .
12 Mn 4c 13 Mn 4c 2.61 .
12 Mn 4c 14 Mn 4c 4.79 .
12 Mn 4c 15 Mn 4c 4.84 .
12 Mn 4c 16 Mn 4c 2.55 .
12 Mn 4c 17 Fe 4c 4.02 .
12 Mn 4c 18 Fe 4c 3.59 .
12 Mn 4c 19 Fe 4c 3.59 .
12 Mn 4c 20 Fe 4c 4.02 .
12 Mn 4c 21 C 4c 5.27 .
12 Mn 4c 22 C 4c 2.04 .
12 Mn 4c 23 C 4c 2.03 .
12 Mn 4c 24 C 4c 4.57 .
12 Mn 4c 25 C 4c 2.04 .
12 Mn 4c 26 C 4c 5.27 .
12 Mn 4c 27 C 4c 4.57 .
12 Mn 4c 28 C 4c 2.03 .
13 Mn 4c 14 Mn 4c 4.66 .
13 Mn 4c 15 Mn 4c 3.80 .
13 Mn 4c 16 Mn 4c 2.60 .
13 Mn 4c 17 Fe 4c 4.39 .
13 Mn 4c 18 Fe 4c 4.30 .
13 Mn 4c 19 Fe 4c 2.68 .
13 Mn 4c 20 Fe 4c 2.56 .
13 Mn 4c 21 C 4c 5.80 .
13 Mn 4c 22 C 4c 2.66 .
13 Mn 4c 23 C 4c 3.75 .
13 Mn 4c 24 C 4c 5.78 .
13 Mn 4c 25 C 4c 2.00 .
13 Mn 4c 26 C 4c 3.56 .
13 Mn 4c 27 C 4c 3.92 .
13 Mn 4c 28 C 4c 1.99 .
14 Mn 4c 15 Mn 4c 2.60 .
14 Mn 4c 16 Mn 4c 3.80 .
14 Mn 4c 17 Fe 4c 4.30 .
14 Mn 4c 18 Fe 4c 4.39 .
14 Mn 4c 19 Fe 4c 2.56 .
14 Mn 4c 20 Fe 4c 2.68 .
14 Mn 4c 21 C 4c 2.66 .
14 Mn 4c 22 C 4c 5.80 .
14 Mn 4c 23 C 4c 5.78 .
14 Mn 4c 24 C 4c 3.75 .
14 Mn 4c 25 C 4c 3.56 .
14 Mn 4c 26 C 4c 2.00 .
14 Mn 4c 27 C 4c 1.99 .
14 Mn 4c 28 C 4c 3.92 .
15 Mn 4c 16 Mn 4c 4.67 .
15 Mn 4c 17 Fe 4c 4.32 .
15 Mn 4c 18 Fe 4c 5.07 .
15 Mn 4c 19 Fe 4c 2.51 .
15 Mn 4c 20 Fe 4c 2.72 .
15 Mn 4c 21 C 4c 3.71 .
15 Mn 4c 22 C 4c 5.79 .
15 Mn 4c 23 C 4c 5.76 .
15 Mn 4c 24 C 4c 2.67 .
15 Mn 4c 25 C 4c 3.96 .
15 Mn 4c 26 C 4c 1.98 .
15 Mn 4c 27 C 4c 2.01 .
15 Mn 4c 28 C 4c 3.55 .
16 Mn 4c 17 Fe 4c 5.07 .
16 Mn 4c 18 Fe 4c 4.32 .
16 Mn 4c 19 Fe 4c 2.72 .
16 Mn 4c 20 Fe 4c 2.51 .
16 Mn 4c 21 C 4c 5.79 .
16 Mn 4c 22 C 4c 3.71 .
16 Mn 4c 23 C 4c 2.67 .
16 Mn 4c 24 C 4c 5.76 .
16 Mn 4c 25 C 4c 1.98 .
16 Mn 4c 26 C 4c 3.96 .
16 Mn 4c 27 C 4c 3.55 .
16 Mn 4c 28 C 4c 2.01 .
17 Fe 4c 18 Fe 4c 2.48 .
17 Fe 4c 19 Fe 4c 6.21 .
17 Fe 4c 20 Fe 4c 4.98 .
17 Fe 4c 21 C 4c 1.95 .
17 Fe 4c 22 C 4c 2.24 .
17 Fe 4c 23 C 4c 3.43 .
17 Fe 4c 24 C 4c 1.95 .
17 Fe 4c 25 C 4c 4.99 .
17 Fe 4c 26 C 4c 4.11 .
17 Fe 4c 27 C 4c 4.10 .
17 Fe 4c 28 C 4c 4.96 .
18 Fe 4c 19 Fe 4c 4.98 .
18 Fe 4c 20 Fe 4c 6.21 .
18 Fe 4c 21 C 4c 2.24 .
18 Fe 4c 22 C 4c 1.95 .
18 Fe 4c 23 C 4c 1.95 .
18 Fe 4c 24 C 4c 3.43 .
18 Fe 4c 25 C 4c 4.11 .
18 Fe 4c 26 C 4c 4.99 .
18 Fe 4c 27 C 4c 4.96 .
18 Fe 4c 28 C 4c 4.10 .
19 Fe 4c 20 Fe 4c 2.48 .
19 Fe 4c 21 C 4c 4.99 .
19 Fe 4c 22 C 4c 4.11 .
19 Fe 4c 23 C 4c 4.10 .
19 Fe 4c 24 C 4c 4.96 .
19 Fe 4c 25 C 4c 1.95 .
19 Fe 4c 26 C 4c 2.24 .
19 Fe 4c 27 C 4c 3.43 .
19 Fe 4c 28 C 4c 1.95 .
20 Fe 4c 21 C 4c 4.11 .
20 Fe 4c 22 C 4c 4.99 .
20 Fe 4c 23 C 4c 4.96 .
20 Fe 4c 24 C 4c 4.10 .
20 Fe 4c 25 C 4c 2.24 .
20 Fe 4c 26 C 4c 1.95 .
20 Fe 4c 27 C 4c 1.95 .
20 Fe 4c 28 C 4c 3.43 .
21 C 4c 22 C 4c 4.07 .
21 C 4c 23 C 4c 3.40 .
21 C 4c 24 C 4c 2.99 .
21 C 4c 25 C 4c 6.21 .
21 C 4c 26 C 4c 3.31 .
21 C 4c 27 C 4c 3.13 .
21 C 4c 28 C 4c 6.03 .
22 C 4c 23 C 4c 2.99 .
22 C 4c 24 C 4c 3.40 .
22 C 4c 25 C 4c 3.31 .
22 C 4c 26 C 4c 6.21 .
22 C 4c 27 C 4c 6.03 .
22 C 4c 28 C 4c 3.13 .
23 C 4c 24 C 4c 4.06 .
23 C 4c 25 C 4c 3.13 .
23 C 4c 26 C 4c 6.03 .
23 C 4c 27 C 4c 6.21 .
23 C 4c 28 C 4c 3.34 .
24 C 4c 25 C 4c 6.03 .
24 C 4c 26 C 4c 3.13 .
24 C 4c 27 C 4c 3.34 .
24 C 4c 28 C 4c 6.21 .
25 C 4c 26 C 4c 4.07 .
25 C 4c 27 C 4c 3.40 .
25 C 4c 28 C 4c 2.99 .
26 C 4c 27 C 4c 2.99 .
26 C 4c 28 C 4c 3.40 .
27 C 4c 28 C 4c 4.06 .
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) = (4, 12, 10) 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-1221861
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