Material:

Mn20Si12C

ID:

MMD-2928

Explore database:

Compounds with the same formula: Mn20Si12C (1 entry found)
Compounds with the same elements: Mn-Si-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

10

Hermann-Mauguin

P2/m

Hall

-P 2y

Point group

2/m

Structure data:

Normalized formula

Mn20Si12C

The number of formula units per unit cell

1

The total number of atoms per unit cell

33

The number of inequivalent sites per unit cell

13

Structure search

MP

Lattice parameters:

a (Å)

4.8019

b (Å)

11.9160

c (Å)

6.8668

α (deg.)

90.000

β (deg.)

90.059

γ (deg.)

90.000

Volume (Å3)

392.911

Density (g/cm3)

6.119

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-343.3 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: Mn20Si12C

1 entry found

Compounds with the same elements: Mn-Si-C

3 entries found

Binary compounds in Mn-Si system

11 entries found

Binary compounds in Mn-C system

4 entries found

Binary compounds in Si-C system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

42.58 μB/cell

Averaged magnetic moment

1.29 μB/atom

Magnetic polarization, Js = μ0Ms

1.26 T (= 1002.7 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 Mn 2j 0.500000 0.331605 -0.000000 1.70 . .
2 Mn 2j 0.500000 0.835074 0.500000 1.81 . .
3 Mn 2l 0.500000 0.164926 0.500000 1.81 . .
4 Mn 2l 0.500000 0.668395 -0.000000 1.70 . .
5 Mn 2k 0.000000 0.167430 0.500000 1.37 . .
6 Mn 2k 0.000000 0.665513 0.000000 1.43 . .
7 Mn 2i 0.000000 0.334487 0.000000 1.43 . .
8 Mn 2i 0.000000 0.832570 0.500000 1.37 . .
9 Mn 2n 0.251993 0.500000 0.255624 2.48 . .
10 Mn 2n 0.258238 0.000000 0.761908 2.09 . .
11 Mn 2m 0.251482 0.376584 0.622510 2.42 . .
12 Mn 2m 0.259504 0.881415 0.119279 2.09 . .
13 Mn 4o 0.259504 0.118585 0.119279 2.09 . .
14 Mn 4o 0.251482 0.623416 0.622510 2.42 . .
15 Mn 4o 0.748007 0.500000 0.744376 2.48 . .
16 Mn 4o 0.741762 0.000000 0.238092 2.09 . .
17 Mn 4o 0.740496 0.118585 0.880721 2.09 . .
18 Mn 4o 0.748518 0.623416 0.377490 2.42 . .
19 Mn 4o 0.748518 0.376584 0.377490 2.42 . .
20 Mn 4o 0.740496 0.881415 0.880721 2.09 . .
21 Si 2n 0.250022 0.500000 0.896559 -0.11 . .
22 Si 2n 0.238713 0.000000 0.403136 -0.10 . .
23 Si 2m 0.238053 0.200230 0.800037 -0.10 . .
24 Si 2m 0.248968 0.699880 0.300136 -0.10 . .
25 Si 4o 0.248968 0.300120 0.300136 -0.10 . .
26 Si 4o 0.238053 0.799770 0.800037 -0.10 . .
27 Si 4o 0.749978 0.500000 0.103441 -0.11 . .
28 Si 4o 0.761287 0.000000 0.596864 -0.10 . .
29 Si 4o 0.751032 0.300120 0.699864 -0.10 . .
30 Si 4o 0.761947 0.799770 0.199963 -0.10 . .
31 Si 4o 0.761947 0.200230 0.199963 -0.10 . .
32 Si 4o 0.751032 0.699880 0.699864 -0.10 . .
33 C 1d 0.500000 0.000000 -0.000000 -0.20 . .
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 2j 2 Mn 2j 6.84 .
1 Mn 2j 3 Mn 2l 3.97 .
1 Mn 2j 4 Mn 2l 4.01 .
1 Mn 2j 5 Mn 2k 4.62 .
1 Mn 2j 6 Mn 2k 4.65 .
1 Mn 2j 7 Mn 2i 2.40 .
1 Mn 2j 8 Mn 2i 7.27 .
1 Mn 2j 9 Mn 2n 2.92 .
1 Mn 2j 10 Mn 2n 4.43 .
1 Mn 2j 11 Mn 2m 2.90 .
1 Mn 2j 12 Mn 2m 5.55 .
1 Mn 2j 13 Mn 4o 2.91 .
1 Mn 2j 14 Mn 4o 4.50 .
1 Mn 2j 15 Mn 4o 2.92 .
1 Mn 2j 16 Mn 4o 4.43 .
1 Mn 2j 17 Mn 4o 2.91 .
1 Mn 2j 18 Mn 4o 4.50 .
1 Mn 2j 19 Mn 4o 2.90 .
1 Mn 2j 20 Mn 4o 5.55 .
1 Mn 2j 21 Si 2n 2.44 .
1 Mn 2j 22 Si 2n 4.99 .
1 Mn 2j 23 Si 2m 2.43 .
1 Mn 2j 24 Si 2m 5.00 .
1 Mn 2j 25 Si 4o 2.42 .
1 Mn 2j 26 Si 4o 5.88 .
1 Mn 2j 27 Si 4o 2.44 .
1 Mn 2j 28 Si 4o 4.99 .
1 Mn 2j 29 Si 4o 2.42 .
1 Mn 2j 30 Si 4o 5.88 .
1 Mn 2j 31 Si 4o 2.43 .
1 Mn 2j 32 Si 4o 5.00 .
1 Mn 2j 33 C 1d 3.95 .
2 Mn 2j 3 Mn 2l 3.93 .
2 Mn 2j 4 Mn 2l 3.97 .
2 Mn 2j 5 Mn 2k 4.63 .
2 Mn 2j 6 Mn 2k 4.65 .
2 Mn 2j 7 Mn 2i 7.28 .
2 Mn 2j 8 Mn 2i 2.40 .
2 Mn 2j 9 Mn 2n 4.49 .
2 Mn 2j 10 Mn 2n 2.91 .
2 Mn 2j 11 Mn 2m 5.66 .
2 Mn 2j 12 Mn 2m 2.91 .
2 Mn 2j 13 Mn 4o 4.42 .
2 Mn 2j 14 Mn 4o 2.91 .
2 Mn 2j 15 Mn 4o 4.49 .
2 Mn 2j 16 Mn 4o 2.91 .
2 Mn 2j 17 Mn 4o 4.42 .
2 Mn 2j 18 Mn 4o 2.91 .
2 Mn 2j 19 Mn 4o 5.66 .
2 Mn 2j 20 Mn 4o 2.91 .
2 Mn 2j 21 Si 2n 4.98 .
2 Mn 2j 22 Si 2n 2.42 .
2 Mn 2j 23 Si 2m 4.98 .
2 Mn 2j 24 Si 2m 2.43 .
2 Mn 2j 25 Si 4o 5.83 .
2 Mn 2j 26 Si 4o 2.45 .
2 Mn 2j 27 Si 4o 4.98 .
2 Mn 2j 28 Si 4o 2.42 .
2 Mn 2j 29 Si 4o 5.83 .
2 Mn 2j 30 Si 4o 2.45 .
2 Mn 2j 31 Si 4o 4.98 .
2 Mn 2j 32 Si 4o 2.43 .
2 Mn 2j 33 C 1d 3.96 .
3 Mn 2l 4 Mn 2l 6.84 .
3 Mn 2l 5 Mn 2k 2.40 .
3 Mn 2l 6 Mn 2k 7.28 .
3 Mn 2l 7 Mn 2i 4.65 .
3 Mn 2l 8 Mn 2i 4.63 .
3 Mn 2l 9 Mn 2n 4.49 .
3 Mn 2l 10 Mn 2n 2.91 .
3 Mn 2l 11 Mn 2m 2.91 .
3 Mn 2l 12 Mn 2m 4.42 .
3 Mn 2l 13 Mn 4o 2.91 .
3 Mn 2l 14 Mn 4o 5.66 .
3 Mn 2l 15 Mn 4o 4.49 .
3 Mn 2l 16 Mn 4o 2.91 .
3 Mn 2l 17 Mn 4o 2.91 .
3 Mn 2l 18 Mn 4o 5.66 .
3 Mn 2l 19 Mn 4o 2.91 .
3 Mn 2l 20 Mn 4o 4.42 .
3 Mn 2l 21 Si 2n 4.98 .
3 Mn 2l 22 Si 2n 2.42 .
3 Mn 2l 23 Si 2m 2.45 .
3 Mn 2l 24 Si 2m 5.83 .
3 Mn 2l 25 Si 4o 2.43 .
3 Mn 2l 26 Si 4o 4.98 .
3 Mn 2l 27 Si 4o 4.98 .
3 Mn 2l 28 Si 4o 2.42 .
3 Mn 2l 29 Si 4o 2.43 .
3 Mn 2l 30 Si 4o 4.98 .
3 Mn 2l 31 Si 4o 2.45 .
3 Mn 2l 32 Si 4o 5.83 .
3 Mn 2l 33 C 1d 3.96 .
4 Mn 2l 5 Mn 2k 7.27 .
4 Mn 2l 6 Mn 2k 2.40 .
4 Mn 2l 7 Mn 2i 4.65 .
4 Mn 2l 8 Mn 2i 4.62 .
4 Mn 2l 9 Mn 2n 2.92 .
4 Mn 2l 10 Mn 2n 4.43 .
4 Mn 2l 11 Mn 2m 4.50 .
4 Mn 2l 12 Mn 2m 2.91 .
4 Mn 2l 13 Mn 4o 5.55 .
4 Mn 2l 14 Mn 4o 2.90 .
4 Mn 2l 15 Mn 4o 2.92 .
4 Mn 2l 16 Mn 4o 4.43 .
4 Mn 2l 17 Mn 4o 5.55 .
4 Mn 2l 18 Mn 4o 2.90 .
4 Mn 2l 19 Mn 4o 4.50 .
4 Mn 2l 20 Mn 4o 2.91 .
4 Mn 2l 21 Si 2n 2.44 .
4 Mn 2l 22 Si 2n 4.99 .
4 Mn 2l 23 Si 2m 5.88 .
4 Mn 2l 24 Si 2m 2.42 .
4 Mn 2l 25 Si 4o 5.00 .
4 Mn 2l 26 Si 4o 2.43 .
4 Mn 2l 27 Si 4o 2.44 .
4 Mn 2l 28 Si 4o 4.99 .
4 Mn 2l 29 Si 4o 5.00 .
4 Mn 2l 30 Si 4o 2.43 .
4 Mn 2l 31 Si 4o 5.88 .
4 Mn 2l 32 Si 4o 2.42 .
4 Mn 2l 33 C 1d 3.95 .
5 Mn 2k 6 Mn 2k 6.86 .
5 Mn 2k 7 Mn 2i 3.97 .
5 Mn 2k 8 Mn 2i 3.99 .
5 Mn 2k 9 Mn 2n 4.47 .
5 Mn 2k 10 Mn 2n 2.96 .
5 Mn 2k 11 Mn 2m 2.89 .
5 Mn 2k 12 Mn 2m 4.47 .
5 Mn 2k 13 Mn 4o 2.96 .
5 Mn 2k 14 Mn 4o 5.63 .
5 Mn 2k 15 Mn 4o 4.47 .
5 Mn 2k 16 Mn 4o 2.96 .
5 Mn 2k 17 Mn 4o 2.96 .
5 Mn 2k 18 Mn 4o 5.63 .
5 Mn 2k 19 Mn 4o 2.89 .
5 Mn 2k 20 Mn 4o 4.47 .
5 Mn 2k 21 Si 2n 4.96 .
5 Mn 2k 22 Si 2n 2.40 .
5 Mn 2k 23 Si 2m 2.39 .
5 Mn 2k 24 Si 2m 5.86 .
5 Mn 2k 25 Si 4o 2.41 .
5 Mn 2k 26 Si 4o 4.97 .
5 Mn 2k 27 Si 4o 4.96 .
5 Mn 2k 28 Si 4o 2.40 .
5 Mn 2k 29 Si 4o 2.41 .
5 Mn 2k 30 Si 4o 4.97 .
5 Mn 2k 31 Si 4o 2.39 .
5 Mn 2k 32 Si 4o 5.86 .
5 Mn 2k 33 C 1d 4.64 .
6 Mn 2k 7 Mn 2i 3.94 .
6 Mn 2k 8 Mn 2i 3.97 .
6 Mn 2k 9 Mn 2n 2.90 .
6 Mn 2k 10 Mn 2n 4.48 .
6 Mn 2k 11 Mn 2m 4.48 .
6 Mn 2k 12 Mn 2m 2.97 .
6 Mn 2k 13 Mn 4o 5.60 .
6 Mn 2k 14 Mn 4o 2.90 .
6 Mn 2k 15 Mn 4o 2.90 .
6 Mn 2k 16 Mn 4o 4.48 .
6 Mn 2k 17 Mn 4o 5.60 .
6 Mn 2k 18 Mn 4o 2.90 .
6 Mn 2k 19 Mn 4o 4.48 .
6 Mn 2k 20 Mn 4o 2.97 .
6 Mn 2k 21 Si 2n 2.42 .
6 Mn 2k 22 Si 2n 4.99 .
6 Mn 2k 23 Si 2m 5.83 .
6 Mn 2k 24 Si 2m 2.42 .
6 Mn 2k 25 Si 4o 4.96 .
6 Mn 2k 26 Si 4o 2.40 .
6 Mn 2k 27 Si 4o 2.42 .
6 Mn 2k 28 Si 4o 4.99 .
6 Mn 2k 29 Si 4o 4.96 .
6 Mn 2k 30 Si 4o 2.40 .
6 Mn 2k 31 Si 4o 5.83 .
6 Mn 2k 32 Si 4o 2.42 .
6 Mn 2k 33 C 1d 4.65 .
7 Mn 2i 8 Mn 2i 6.86 .
7 Mn 2i 9 Mn 2n 2.90 .
7 Mn 2i 10 Mn 2n 4.48 .
7 Mn 2i 11 Mn 2m 2.90 .
7 Mn 2i 12 Mn 2m 5.60 .
7 Mn 2i 13 Mn 4o 2.97 .
7 Mn 2i 14 Mn 4o 4.48 .
7 Mn 2i 15 Mn 4o 2.90 .
7 Mn 2i 16 Mn 4o 4.48 .
7 Mn 2i 17 Mn 4o 2.97 .
7 Mn 2i 18 Mn 4o 4.48 .
7 Mn 2i 19 Mn 4o 2.90 .
7 Mn 2i 20 Mn 4o 5.60 .
7 Mn 2i 21 Si 2n 2.42 .
7 Mn 2i 22 Si 2n 4.99 .
7 Mn 2i 23 Si 2m 2.40 .
7 Mn 2i 24 Si 2m 4.96 .
7 Mn 2i 25 Si 4o 2.42 .
7 Mn 2i 26 Si 4o 5.83 .
7 Mn 2i 27 Si 4o 2.42 .
7 Mn 2i 28 Si 4o 4.99 .
7 Mn 2i 29 Si 4o 2.42 .
7 Mn 2i 30 Si 4o 5.83 .
7 Mn 2i 31 Si 4o 2.40 .
7 Mn 2i 32 Si 4o 4.96 .
7 Mn 2i 33 C 1d 4.65 .
8 Mn 2i 9 Mn 2n 4.47 .
8 Mn 2i 10 Mn 2n 2.96 .
8 Mn 2i 11 Mn 2m 5.63 .
8 Mn 2i 12 Mn 2m 2.96 .
8 Mn 2i 13 Mn 4o 4.47 .
8 Mn 2i 14 Mn 4o 2.89 .
8 Mn 2i 15 Mn 4o 4.47 .
8 Mn 2i 16 Mn 4o 2.96 .
8 Mn 2i 17 Mn 4o 4.47 .
8 Mn 2i 18 Mn 4o 2.89 .
8 Mn 2i 19 Mn 4o 5.63 .
8 Mn 2i 20 Mn 4o 2.96 .
8 Mn 2i 21 Si 2n 4.96 .
8 Mn 2i 22 Si 2n 2.40 .
8 Mn 2i 23 Si 2m 4.97 .
8 Mn 2i 24 Si 2m 2.41 .
8 Mn 2i 25 Si 4o 5.86 .
8 Mn 2i 26 Si 4o 2.39 .
8 Mn 2i 27 Si 4o 4.96 .
8 Mn 2i 28 Si 4o 2.40 .
8 Mn 2i 29 Si 4o 5.86 .
8 Mn 2i 30 Si 4o 2.39 .
8 Mn 2i 31 Si 4o 4.97 .
8 Mn 2i 32 Si 4o 2.41 .
8 Mn 2i 33 C 1d 4.64 .
9 Mn 2n 10 Mn 2n 6.86 .
9 Mn 2n 11 Mn 2m 2.92 .
9 Mn 2n 12 Mn 2m 4.64 .
9 Mn 2n 13 Mn 4o 4.64 .
9 Mn 2n 14 Mn 4o 2.92 .
9 Mn 2n 15 Mn 4o 4.11 .
9 Mn 2n 16 Mn 4o 6.41 .
9 Mn 2n 17 Mn 4o 5.73 .
9 Mn 2n 18 Mn 4o 2.92 .
9 Mn 2n 19 Mn 4o 2.92 .
9 Mn 2n 20 Mn 4o 5.73 .
9 Mn 2n 21 Si 2n 2.47 .
9 Mn 2n 22 Si 2n 6.04 .
9 Mn 2n 23 Si 2m 4.75 .
9 Mn 2n 24 Si 2m 2.40 .
9 Mn 2n 25 Si 4o 2.40 .
9 Mn 2n 26 Si 4o 4.75 .
9 Mn 2n 27 Si 4o 2.61 .
9 Mn 2n 28 Si 4o 6.82 .
9 Mn 2n 29 Si 4o 4.55 .
9 Mn 2n 30 Si 4o 4.29 .
9 Mn 2n 31 Si 4o 4.29 .
9 Mn 2n 32 Si 4o 4.55 .
9 Mn 2n 33 C 1d 6.32 .
10 Mn 2n 11 Mn 2m 4.59 .
10 Mn 2n 12 Mn 2m 2.83 .
10 Mn 2n 13 Mn 4o 2.83 .
10 Mn 2n 14 Mn 4o 4.59 .
10 Mn 2n 15 Mn 4o 6.41 .
10 Mn 2n 16 Mn 4o 4.01 .
10 Mn 2n 17 Mn 4o 2.83 .
10 Mn 2n 18 Mn 4o 5.71 .
10 Mn 2n 19 Mn 4o 5.71 .
10 Mn 2n 20 Mn 4o 2.83 .
10 Mn 2n 21 Si 2n 6.03 .
10 Mn 2n 22 Si 2n 2.47 .
10 Mn 2n 23 Si 2m 2.40 .
10 Mn 2n 24 Si 2m 4.78 .
10 Mn 2n 25 Si 4o 4.78 .
10 Mn 2n 26 Si 4o 2.40 .
10 Mn 2n 27 Si 4o 6.82 .
10 Mn 2n 28 Si 4o 2.64 .
10 Mn 2n 29 Si 4o 4.31 .
10 Mn 2n 30 Si 4o 4.52 .
10 Mn 2n 31 Si 4o 4.52 .
10 Mn 2n 32 Si 4o 4.31 .
10 Mn 2n 33 C 1d 2.00 .
11 Mn 2m 12 Mn 2m 6.82 .
11 Mn 2m 13 Mn 4o 4.59 .
11 Mn 2m 14 Mn 4o 2.94 .
11 Mn 2m 15 Mn 4o 2.92 .
11 Mn 2m 16 Mn 4o 5.71 .
11 Mn 2m 17 Mn 4o 4.25 .
11 Mn 2m 18 Mn 4o 4.15 .
11 Mn 2m 19 Mn 4o 2.92 .
11 Mn 2m 20 Mn 4o 6.59 .
11 Mn 2m 21 Si 2n 2.39 .
11 Mn 2m 22 Si 2n 4.73 .
11 Mn 2m 23 Si 2m 2.43 .
11 Mn 2m 24 Si 2m 4.44 .
11 Mn 2m 25 Si 4o 2.39 .
11 Mn 2m 26 Si 4o 5.19 .
11 Mn 2m 27 Si 4o 4.33 .
11 Mn 2m 28 Si 4o 5.07 .
11 Mn 2m 29 Si 4o 2.62 .
11 Mn 2m 30 Si 4o 6.27 .
11 Mn 2m 31 Si 4o 4.28 .
11 Mn 2m 32 Si 4o 4.57 .
11 Mn 2m 33 C 1d 5.32 .
12 Mn 2m 13 Mn 4o 2.83 .
12 Mn 2m 14 Mn 4o 4.59 .
12 Mn 2m 15 Mn 4o 5.73 .
12 Mn 2m 16 Mn 4o 2.83 .
12 Mn 2m 17 Mn 4o 4.00 .
12 Mn 2m 18 Mn 4o 4.25 .
12 Mn 2m 19 Mn 4o 6.59 .
12 Mn 2m 20 Mn 4o 2.83 .
12 Mn 2m 21 Si 2n 4.80 .
12 Mn 2m 22 Si 2n 2.41 .
12 Mn 2m 23 Si 2m 4.39 .
12 Mn 2m 24 Si 2m 2.49 .
12 Mn 2m 25 Si 4o 5.14 .
12 Mn 2m 26 Si 4o 2.40 .
12 Mn 2m 27 Si 4o 5.12 .
12 Mn 2m 28 Si 4o 4.30 .
12 Mn 2m 29 Si 4o 6.23 .
12 Mn 2m 30 Si 4o 2.64 .
12 Mn 2m 31 Si 4o 4.52 .
12 Mn 2m 32 Si 4o 4.31 .
12 Mn 2m 33 C 1d 2.00 .
13 Mn 4o 14 Mn 4o 6.82 .
13 Mn 4o 15 Mn 4o 5.73 .
13 Mn 4o 16 Mn 4o 2.83 .
13 Mn 4o 17 Mn 4o 2.83 .
13 Mn 4o 18 Mn 4o 6.59 .
13 Mn 4o 19 Mn 4o 4.25 .
13 Mn 4o 20 Mn 4o 4.00 .
13 Mn 4o 21 Si 2n 4.80 .
13 Mn 4o 22 Si 2n 2.41 .
13 Mn 4o 23 Si 2m 2.40 .
13 Mn 4o 24 Si 2m 5.14 .
13 Mn 4o 25 Si 4o 2.49 .
13 Mn 4o 26 Si 4o 4.39 .
13 Mn 4o 27 Si 4o 5.12 .
13 Mn 4o 28 Si 4o 4.30 .
13 Mn 4o 29 Si 4o 4.31 .
13 Mn 4o 30 Si 4o 4.52 .
13 Mn 4o 31 Si 4o 2.64 .
13 Mn 4o 32 Si 4o 6.23 .
13 Mn 4o 33 C 1d 2.00 .
14 Mn 4o 15 Mn 4o 2.92 .
14 Mn 4o 16 Mn 4o 5.71 .
14 Mn 4o 17 Mn 4o 6.59 .
14 Mn 4o 18 Mn 4o 2.92 .
14 Mn 4o 19 Mn 4o 4.15 .
14 Mn 4o 20 Mn 4o 4.25 .
14 Mn 4o 21 Si 2n 2.39 .
14 Mn 4o 22 Si 2n 4.73 .
14 Mn 4o 23 Si 2m 5.19 .
14 Mn 4o 24 Si 2m 2.39 .
14 Mn 4o 25 Si 4o 4.44 .
14 Mn 4o 26 Si 4o 2.43 .
14 Mn 4o 27 Si 4o 4.33 .
14 Mn 4o 28 Si 4o 5.07 .
14 Mn 4o 29 Si 4o 4.57 .
14 Mn 4o 30 Si 4o 4.28 .
14 Mn 4o 31 Si 4o 6.27 .
14 Mn 4o 32 Si 4o 2.62 .
14 Mn 4o 33 C 1d 5.32 .
15 Mn 4o 16 Mn 4o 6.86 .
15 Mn 4o 17 Mn 4o 4.64 .
15 Mn 4o 18 Mn 4o 2.92 .
15 Mn 4o 19 Mn 4o 2.92 .
15 Mn 4o 20 Mn 4o 4.64 .
15 Mn 4o 21 Si 2n 2.61 .
15 Mn 4o 22 Si 2n 6.82 .
15 Mn 4o 23 Si 2m 4.29 .
15 Mn 4o 24 Si 2m 4.55 .
15 Mn 4o 25 Si 4o 4.55 .
15 Mn 4o 26 Si 4o 4.29 .
15 Mn 4o 27 Si 4o 2.47 .
15 Mn 4o 28 Si 4o 6.04 .
15 Mn 4o 29 Si 4o 2.40 .
15 Mn 4o 30 Si 4o 4.75 .
15 Mn 4o 31 Si 4o 4.75 .
15 Mn 4o 32 Si 4o 2.40 .
15 Mn 4o 33 C 1d 6.32 .
16 Mn 4o 17 Mn 4o 2.83 .
16 Mn 4o 18 Mn 4o 4.59 .
16 Mn 4o 19 Mn 4o 4.59 .
16 Mn 4o 20 Mn 4o 2.83 .
16 Mn 4o 21 Si 2n 6.82 .
16 Mn 4o 22 Si 2n 2.64 .
16 Mn 4o 23 Si 2m 4.52 .
16 Mn 4o 24 Si 2m 4.31 .
16 Mn 4o 25 Si 4o 4.31 .
16 Mn 4o 26 Si 4o 4.52 .
16 Mn 4o 27 Si 4o 6.03 .
16 Mn 4o 28 Si 4o 2.47 .
16 Mn 4o 29 Si 4o 4.78 .
16 Mn 4o 30 Si 4o 2.40 .
16 Mn 4o 31 Si 4o 2.40 .
16 Mn 4o 32 Si 4o 4.78 .
16 Mn 4o 33 C 1d 2.00 .
17 Mn 4o 18 Mn 4o 6.82 .
17 Mn 4o 19 Mn 4o 4.59 .
17 Mn 4o 20 Mn 4o 2.83 .
17 Mn 4o 21 Si 2n 5.12 .
17 Mn 4o 22 Si 2n 4.30 .
17 Mn 4o 23 Si 2m 2.64 .
17 Mn 4o 24 Si 2m 6.23 .
17 Mn 4o 25 Si 4o 4.31 .
17 Mn 4o 26 Si 4o 4.52 .
17 Mn 4o 27 Si 4o 4.80 .
17 Mn 4o 28 Si 4o 2.41 .
17 Mn 4o 29 Si 4o 2.49 .
17 Mn 4o 30 Si 4o 4.39 .
17 Mn 4o 31 Si 4o 2.40 .
17 Mn 4o 32 Si 4o 5.14 .
17 Mn 4o 33 C 1d 2.00 .
18 Mn 4o 19 Mn 4o 2.94 .
18 Mn 4o 20 Mn 4o 4.59 .
18 Mn 4o 21 Si 2n 4.33 .
18 Mn 4o 22 Si 2n 5.07 .
18 Mn 4o 23 Si 2m 6.27 .
18 Mn 4o 24 Si 2m 2.62 .
18 Mn 4o 25 Si 4o 4.57 .
18 Mn 4o 26 Si 4o 4.28 .
18 Mn 4o 27 Si 4o 2.39 .
18 Mn 4o 28 Si 4o 4.73 .
18 Mn 4o 29 Si 4o 4.44 .
18 Mn 4o 30 Si 4o 2.43 .
18 Mn 4o 31 Si 4o 5.19 .
18 Mn 4o 32 Si 4o 2.39 .
18 Mn 4o 33 C 1d 5.32 .
19 Mn 4o 20 Mn 4o 6.82 .
19 Mn 4o 21 Si 2n 4.33 .
19 Mn 4o 22 Si 2n 5.07 .
19 Mn 4o 23 Si 2m 4.28 .
19 Mn 4o 24 Si 2m 4.57 .
19 Mn 4o 25 Si 4o 2.62 .
19 Mn 4o 26 Si 4o 6.27 .
19 Mn 4o 27 Si 4o 2.39 .
19 Mn 4o 28 Si 4o 4.73 .
19 Mn 4o 29 Si 4o 2.39 .
19 Mn 4o 30 Si 4o 5.19 .
19 Mn 4o 31 Si 4o 2.43 .
19 Mn 4o 32 Si 4o 4.44 .
19 Mn 4o 33 C 1d 5.32 .
20 Mn 4o 21 Si 2n 5.12 .
20 Mn 4o 22 Si 2n 4.30 .
20 Mn 4o 23 Si 2m 4.52 .
20 Mn 4o 24 Si 2m 4.31 .
20 Mn 4o 25 Si 4o 6.23 .
20 Mn 4o 26 Si 4o 2.64 .
20 Mn 4o 27 Si 4o 4.80 .
20 Mn 4o 28 Si 4o 2.41 .
20 Mn 4o 29 Si 4o 5.14 .
20 Mn 4o 30 Si 4o 2.40 .
20 Mn 4o 31 Si 4o 4.39 .
20 Mn 4o 32 Si 4o 2.49 .
20 Mn 4o 33 C 1d 2.00 .
21 Si 2n 22 Si 2n 6.85 .
21 Si 2n 23 Si 2m 3.63 .
21 Si 2n 24 Si 2m 3.65 .
21 Si 2n 25 Si 4o 3.65 .
21 Si 2n 26 Si 4o 3.63 .
21 Si 2n 27 Si 4o 2.79 .
21 Si 2n 28 Si 4o 6.73 .
21 Si 2n 29 Si 4o 3.64 .
21 Si 2n 30 Si 4o 4.75 .
21 Si 2n 31 Si 4o 4.75 .
21 Si 2n 32 Si 4o 3.64 .
21 Si 2n 33 C 1d 6.12 .
22 Si 2n 23 Si 2m 3.62 .
22 Si 2n 24 Si 2m 3.65 .
22 Si 2n 25 Si 4o 3.65 .
22 Si 2n 26 Si 4o 3.62 .
22 Si 2n 27 Si 4o 6.73 .
22 Si 2n 28 Si 4o 2.65 .
22 Si 2n 29 Si 4o 4.74 .
22 Si 2n 30 Si 4o 3.59 .
22 Si 2n 31 Si 4o 3.59 .
22 Si 2n 32 Si 4o 4.74 .
22 Si 2n 33 C 1d 3.04 .
23 Si 2m 24 Si 2m 6.87 .
23 Si 2m 25 Si 4o 3.63 .
23 Si 2m 26 Si 4o 4.77 .
23 Si 2m 27 Si 4o 4.75 .
23 Si 2m 28 Si 4o 3.59 .
23 Si 2m 29 Si 4o 2.71 .
23 Si 2m 30 Si 4o 5.96 .
23 Si 2m 31 Si 4o 3.58 .
23 Si 2m 32 Si 4o 6.43 .
23 Si 2m 33 C 1d 3.03 .
24 Si 2m 25 Si 4o 4.76 .
24 Si 2m 26 Si 4o 3.63 .
24 Si 2m 27 Si 4o 3.64 .
24 Si 2m 28 Si 4o 4.74 .
24 Si 2m 29 Si 4o 6.00 .
24 Si 2m 30 Si 4o 2.71 .
24 Si 2m 31 Si 4o 6.43 .
24 Si 2m 32 Si 4o 3.64 .
24 Si 2m 33 C 1d 4.30 .
25 Si 4o 26 Si 4o 6.87 .
25 Si 4o 27 Si 4o 3.64 .
25 Si 4o 28 Si 4o 4.74 .
25 Si 4o 29 Si 4o 3.64 .
25 Si 4o 30 Si 4o 6.43 .
25 Si 4o 31 Si 4o 2.71 .
25 Si 4o 32 Si 4o 6.00 .
25 Si 4o 33 C 1d 4.30 .
26 Si 4o 27 Si 4o 4.75 .
26 Si 4o 28 Si 4o 3.59 .
26 Si 4o 29 Si 4o 6.43 .
26 Si 4o 30 Si 4o 3.58 .
26 Si 4o 31 Si 4o 5.96 .
26 Si 4o 32 Si 4o 2.71 .
26 Si 4o 33 C 1d 3.03 .
27 Si 4o 28 Si 4o 6.85 .
27 Si 4o 29 Si 4o 3.65 .
27 Si 4o 30 Si 4o 3.63 .
27 Si 4o 31 Si 4o 3.63 .
27 Si 4o 32 Si 4o 3.65 .
27 Si 4o 33 C 1d 6.12 .
28 Si 4o 29 Si 4o 3.65 .
28 Si 4o 30 Si 4o 3.62 .
28 Si 4o 31 Si 4o 3.62 .
28 Si 4o 32 Si 4o 3.65 .
28 Si 4o 33 C 1d 3.04 .
29 Si 4o 30 Si 4o 6.87 .
29 Si 4o 31 Si 4o 3.63 .
29 Si 4o 32 Si 4o 4.76 .
29 Si 4o 33 C 1d 4.30 .
30 Si 4o 31 Si 4o 4.77 .
30 Si 4o 32 Si 4o 3.63 .
30 Si 4o 33 C 1d 3.03 .
31 Si 4o 32 Si 4o 6.87 .
31 Si 4o 33 C 1d 3.03 .
32 Si 4o 33 C 1d 4.30 .
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) = (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-1222227
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