Material:

Mn3N4

ID:

MMD-909

Explore database:

Compounds with the same formula: Mn3N4 (2 entries found)
Compounds with the same elements: Mn-N (12 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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Mn3N4

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

6

Structure search

MP

Lattice parameters:

a (Å)

9.8504

b (Å)

5.7277

c (Å)

4.6812

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

264.113

Density (g/cm3)

5.554

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-126.3 meV/atom

Formation energy above hull

119.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Mn3N4

2 entries found

Compounds with the same elements: Mn-N

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

12.60 μB/cell

Averaged magnetic moment

0.45 μB/atom

Magnetic polarization, Js = μ0Ms

0.56 T (= 445.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.10 MJ/m3 (= -0.16 meV/cell)

Magnetic anisotropy constant, Kb-c

0.09 MJ/m3 (= 0.14 meV/cell)

Magnetic anisotropy constant, Kb-a

0.18 MJ/m3 (= 0.30 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.64

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 4a 0.500000 0.000000 0.500000 1.73 . .
2 Mn 4a 0.000000 0.500000 0.000000 1.73 . .
3 Mn 4a 0.500000 0.500000 0.500000 1.73 . .
4 Mn 4a 0.000000 0.000000 0.000000 1.73 . .
5 Mn 4c 0.505417 0.250000 0.757525 1.90 . .
6 Mn 4c 0.994583 0.250000 0.257525 1.90 . .
7 Mn 4c 0.494583 0.750000 0.242475 1.90 . .
8 Mn 4c 0.005417 0.750000 0.742475 1.90 . .
9 Mn 4c 0.095946 0.250000 0.587350 -0.90 . .
10 Mn 4c 0.404054 0.250000 0.087350 -0.90 . .
11 Mn 4c 0.904054 0.750000 0.412650 -0.90 . .
12 Mn 4c 0.595946 0.750000 0.912650 -0.90 . .
13 N 4c 0.717363 0.250000 0.586377 -0.01 . .
14 N 4c 0.782637 0.250000 0.086377 -0.01 . .
15 N 4c 0.282637 0.750000 0.413623 -0.01 . .
16 N 4c 0.217363 0.750000 0.913623 -0.01 . .
17 N 4c 0.250060 0.250000 0.921553 -0.04 . .
18 N 4c 0.249940 0.250000 0.421553 -0.04 . .
19 N 4c 0.749940 0.750000 0.078447 -0.04 . .
20 N 4c 0.750060 0.750000 0.578447 -0.04 . .
21 N 8d 0.260311 0.004022 0.667801 -0.05 . .
22 N 8d 0.239689 0.495978 0.167801 -0.05 . .
23 N 8d 0.739689 0.504022 0.332199 -0.05 . .
24 N 8d 0.760311 0.995978 0.832199 -0.05 . .
25 N 8d 0.739689 0.995978 0.332199 -0.05 . .
26 N 8d 0.760311 0.504022 0.832199 -0.05 . .
27 N 8d 0.260311 0.495978 0.667801 -0.05 . .
28 N 8d 0.239689 0.004022 0.167801 -0.05 . .
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 4a 2 Mn 4a 6.16 .
1 Mn 4a 3 Mn 4a 2.86 .
1 Mn 4a 4 Mn 4a 5.45 .
1 Mn 4a 5 Mn 4c 1.87 .
1 Mn 4a 6 Mn 4c 5.20 .
1 Mn 4a 7 Mn 4c 1.87 .
1 Mn 4a 8 Mn 4c 5.20 .
1 Mn 4a 9 Mn 4c 4.25 .
1 Mn 4a 10 Mn 4c 2.58 .
1 Mn 4a 11 Mn 4c 4.25 .
1 Mn 4a 12 Mn 4c 2.58 .
1 Mn 4a 13 N 4c 2.61 .
1 Mn 4a 14 N 4c 3.68 .
1 Mn 4a 15 N 4c 2.61 .
1 Mn 4a 16 N 4c 3.68 .
1 Mn 4a 17 N 4c 3.46 .
1 Mn 4a 18 N 4c 2.87 .
1 Mn 4a 19 N 4c 3.46 .
1 Mn 4a 20 N 4c 2.87 .
1 Mn 4a 21 N 8d 2.49 .
1 Mn 4a 22 N 8d 4.13 .
1 Mn 4a 23 N 8d 3.78 .
1 Mn 4a 24 N 8d 3.00 .
1 Mn 4a 25 N 8d 2.49 .
1 Mn 4a 26 N 8d 4.13 .
1 Mn 4a 27 N 8d 3.78 .
1 Mn 4a 28 N 8d 3.00 .
2 Mn 4a 3 Mn 4a 5.45 .
2 Mn 4a 4 Mn 4a 2.86 .
2 Mn 4a 5 Mn 4c 5.20 .
2 Mn 4a 6 Mn 4c 1.87 .
2 Mn 4a 7 Mn 4c 5.20 .
2 Mn 4a 8 Mn 4c 1.87 .
2 Mn 4a 9 Mn 4c 2.58 .
2 Mn 4a 10 Mn 4c 4.25 .
2 Mn 4a 11 Mn 4c 2.58 .
2 Mn 4a 12 Mn 4c 4.25 .
2 Mn 4a 13 N 4c 3.68 .
2 Mn 4a 14 N 4c 2.61 .
2 Mn 4a 15 N 4c 3.68 .
2 Mn 4a 16 N 4c 2.61 .
2 Mn 4a 17 N 4c 2.87 .
2 Mn 4a 18 N 4c 3.46 .
2 Mn 4a 19 N 4c 2.87 .
2 Mn 4a 20 N 4c 3.46 .
2 Mn 4a 21 N 8d 4.13 .
2 Mn 4a 22 N 8d 2.49 .
2 Mn 4a 23 N 8d 3.00 .
2 Mn 4a 24 N 8d 3.78 .
2 Mn 4a 25 N 8d 4.13 .
2 Mn 4a 26 N 8d 2.49 .
2 Mn 4a 27 N 8d 3.00 .
2 Mn 4a 28 N 8d 3.78 .
3 Mn 4a 4 Mn 4a 6.16 .
3 Mn 4a 5 Mn 4c 1.87 .
3 Mn 4a 6 Mn 4c 5.20 .
3 Mn 4a 7 Mn 4c 1.87 .
3 Mn 4a 8 Mn 4c 5.20 .
3 Mn 4a 9 Mn 4c 4.25 .
3 Mn 4a 10 Mn 4c 2.58 .
3 Mn 4a 11 Mn 4c 4.25 .
3 Mn 4a 12 Mn 4c 2.58 .
3 Mn 4a 13 N 4c 2.61 .
3 Mn 4a 14 N 4c 3.68 .
3 Mn 4a 15 N 4c 2.61 .
3 Mn 4a 16 N 4c 3.68 .
3 Mn 4a 17 N 4c 3.46 .
3 Mn 4a 18 N 4c 2.87 .
3 Mn 4a 19 N 4c 3.46 .
3 Mn 4a 20 N 4c 2.87 .
3 Mn 4a 21 N 8d 3.78 .
3 Mn 4a 22 N 8d 3.00 .
3 Mn 4a 23 N 8d 2.49 .
3 Mn 4a 24 N 8d 4.13 .
3 Mn 4a 25 N 8d 3.78 .
3 Mn 4a 26 N 8d 3.00 .
3 Mn 4a 27 N 8d 2.49 .
3 Mn 4a 28 N 8d 4.13 .
4 Mn 4a 5 Mn 4c 5.20 .
4 Mn 4a 6 Mn 4c 1.87 .
4 Mn 4a 7 Mn 4c 5.20 .
4 Mn 4a 8 Mn 4c 1.87 .
4 Mn 4a 9 Mn 4c 2.58 .
4 Mn 4a 10 Mn 4c 4.25 .
4 Mn 4a 11 Mn 4c 2.58 .
4 Mn 4a 12 Mn 4c 4.25 .
4 Mn 4a 13 N 4c 3.68 .
4 Mn 4a 14 N 4c 2.61 .
4 Mn 4a 15 N 4c 3.68 .
4 Mn 4a 16 N 4c 2.61 .
4 Mn 4a 17 N 4c 2.87 .
4 Mn 4a 18 N 4c 3.46 .
4 Mn 4a 19 N 4c 2.87 .
4 Mn 4a 20 N 4c 3.46 .
4 Mn 4a 21 N 8d 3.00 .
4 Mn 4a 22 N 8d 3.78 .
4 Mn 4a 23 N 8d 4.13 .
4 Mn 4a 24 N 8d 2.49 .
4 Mn 4a 25 N 8d 3.00 .
4 Mn 4a 26 N 8d 3.78 .
4 Mn 4a 27 N 8d 4.13 .
4 Mn 4a 28 N 8d 2.49 .
5 Mn 4c 6 Mn 4c 5.36 .
5 Mn 4c 7 Mn 4c 3.66 .
5 Mn 4c 8 Mn 4c 5.70 .
5 Mn 4c 9 Mn 4c 4.11 .
5 Mn 4c 10 Mn 4c 1.84 .
5 Mn 4c 11 Mn 4c 5.12 .
5 Mn 4c 12 Mn 4c 3.09 .
5 Mn 4c 13 N 4c 2.24 .
5 Mn 4c 14 N 4c 3.13 .
5 Mn 4c 15 N 4c 3.95 .
5 Mn 4c 16 N 4c 4.10 .
5 Mn 4c 17 N 4c 2.63 .
5 Mn 4c 18 N 4c 2.97 .
5 Mn 4c 19 N 4c 4.03 .
5 Mn 4c 20 N 4c 3.84 .
5 Mn 4c 21 N 8d 2.83 .
5 Mn 4c 22 N 8d 3.54 .
5 Mn 4c 23 N 8d 3.38 .
5 Mn 4c 24 N 8d 2.92 .
5 Mn 4c 25 N 8d 3.38 .
5 Mn 4c 26 N 8d 2.92 .
5 Mn 4c 27 N 8d 2.83 .
5 Mn 4c 28 N 8d 3.54 .
6 Mn 4c 7 Mn 4c 5.70 .
6 Mn 4c 8 Mn 4c 3.66 .
6 Mn 4c 9 Mn 4c 1.84 .
6 Mn 4c 10 Mn 4c 4.11 .
6 Mn 4c 11 Mn 4c 3.09 .
6 Mn 4c 12 Mn 4c 5.12 .
6 Mn 4c 13 N 4c 3.13 .
6 Mn 4c 14 N 4c 2.24 .
6 Mn 4c 15 N 4c 4.10 .
6 Mn 4c 16 N 4c 3.95 .
6 Mn 4c 17 N 4c 2.97 .
6 Mn 4c 18 N 4c 2.63 .
6 Mn 4c 19 N 4c 3.84 .
6 Mn 4c 20 N 4c 4.03 .
6 Mn 4c 21 N 8d 3.54 .
6 Mn 4c 22 N 8d 2.83 .
6 Mn 4c 23 N 8d 2.92 .
6 Mn 4c 24 N 8d 3.38 .
6 Mn 4c 25 N 8d 2.92 .
6 Mn 4c 26 N 8d 3.38 .
6 Mn 4c 27 N 8d 3.54 .
6 Mn 4c 28 N 8d 2.83 .
7 Mn 4c 8 Mn 4c 5.36 .
7 Mn 4c 9 Mn 4c 5.12 .
7 Mn 4c 10 Mn 4c 3.09 .
7 Mn 4c 11 Mn 4c 4.11 .
7 Mn 4c 12 Mn 4c 1.84 .
7 Mn 4c 13 N 4c 3.95 .
7 Mn 4c 14 N 4c 4.10 .
7 Mn 4c 15 N 4c 2.24 .
7 Mn 4c 16 N 4c 3.13 .
7 Mn 4c 17 N 4c 4.03 .
7 Mn 4c 18 N 4c 3.84 .
7 Mn 4c 19 N 4c 2.63 .
7 Mn 4c 20 N 4c 2.97 .
7 Mn 4c 21 N 8d 3.38 .
7 Mn 4c 22 N 8d 2.92 .
7 Mn 4c 23 N 8d 2.83 .
7 Mn 4c 24 N 8d 3.54 .
7 Mn 4c 25 N 8d 2.83 .
7 Mn 4c 26 N 8d 3.54 .
7 Mn 4c 27 N 8d 3.38 .
7 Mn 4c 28 N 8d 2.92 .
8 Mn 4c 9 Mn 4c 3.09 .
8 Mn 4c 10 Mn 4c 5.12 .
8 Mn 4c 11 Mn 4c 1.84 .
8 Mn 4c 12 Mn 4c 4.11 .
8 Mn 4c 13 N 4c 4.10 .
8 Mn 4c 14 N 4c 3.95 .
8 Mn 4c 15 N 4c 3.13 .
8 Mn 4c 16 N 4c 2.24 .
8 Mn 4c 17 N 4c 3.84 .
8 Mn 4c 18 N 4c 4.03 .
8 Mn 4c 19 N 4c 2.97 .
8 Mn 4c 20 N 4c 2.63 .
8 Mn 4c 21 N 8d 2.92 .
8 Mn 4c 22 N 8d 3.38 .
8 Mn 4c 23 N 8d 3.54 .
8 Mn 4c 24 N 8d 2.83 .
8 Mn 4c 25 N 8d 3.54 .
8 Mn 4c 26 N 8d 2.83 .
8 Mn 4c 27 N 8d 2.92 .
8 Mn 4c 28 N 8d 3.38 .
9 Mn 4c 10 Mn 4c 3.83 .
9 Mn 4c 11 Mn 4c 3.53 .
9 Mn 4c 12 Mn 4c 5.90 .
9 Mn 4c 13 N 4c 3.73 .
9 Mn 4c 14 N 4c 3.87 .
9 Mn 4c 15 N 4c 3.50 .
9 Mn 4c 16 N 4c 3.46 .
9 Mn 4c 17 N 4c 2.18 .
9 Mn 4c 18 N 4c 1.70 .
9 Mn 4c 19 N 4c 5.01 .
9 Mn 4c 20 N 4c 4.45 .
9 Mn 4c 21 N 8d 2.18 .
9 Mn 4c 22 N 8d 2.80 .
9 Mn 4c 23 N 8d 3.98 .
9 Mn 4c 24 N 8d 3.79 .
9 Mn 4c 25 N 8d 3.98 .
9 Mn 4c 26 N 8d 3.79 .
9 Mn 4c 27 N 8d 2.18 .
9 Mn 4c 28 N 8d 2.80 .
10 Mn 4c 11 Mn 4c 5.90 .
10 Mn 4c 12 Mn 4c 3.53 .
10 Mn 4c 13 N 4c 3.87 .
10 Mn 4c 14 N 4c 3.73 .
10 Mn 4c 15 N 4c 3.46 .
10 Mn 4c 16 N 4c 3.50 .
10 Mn 4c 17 N 4c 1.70 .
10 Mn 4c 18 N 4c 2.18 .
10 Mn 4c 19 N 4c 4.45 .
10 Mn 4c 20 N 4c 5.01 .
10 Mn 4c 21 N 8d 2.80 .
10 Mn 4c 22 N 8d 2.18 .
10 Mn 4c 23 N 8d 3.79 .
10 Mn 4c 24 N 8d 3.98 .
10 Mn 4c 25 N 8d 3.79 .
10 Mn 4c 26 N 8d 3.98 .
10 Mn 4c 27 N 8d 2.80 .
10 Mn 4c 28 N 8d 2.18 .
11 Mn 4c 12 Mn 4c 3.83 .
11 Mn 4c 13 N 4c 3.50 .
11 Mn 4c 14 N 4c 3.46 .
11 Mn 4c 15 N 4c 3.73 .
11 Mn 4c 16 N 4c 3.87 .
11 Mn 4c 17 N 4c 5.01 .
11 Mn 4c 18 N 4c 4.45 .
11 Mn 4c 19 N 4c 2.18 .
11 Mn 4c 20 N 4c 1.70 .
11 Mn 4c 21 N 8d 3.98 .
11 Mn 4c 22 N 8d 3.79 .
11 Mn 4c 23 N 8d 2.18 .
11 Mn 4c 24 N 8d 2.80 .
11 Mn 4c 25 N 8d 2.18 .
11 Mn 4c 26 N 8d 2.80 .
11 Mn 4c 27 N 8d 3.98 .
11 Mn 4c 28 N 8d 3.79 .
12 Mn 4c 13 N 4c 3.46 .
12 Mn 4c 14 N 4c 3.50 .
12 Mn 4c 15 N 4c 3.87 .
12 Mn 4c 16 N 4c 3.73 .
12 Mn 4c 17 N 4c 4.45 .
12 Mn 4c 18 N 4c 5.01 .
12 Mn 4c 19 N 4c 1.70 .
12 Mn 4c 20 N 4c 2.18 .
12 Mn 4c 21 N 8d 3.79 .
12 Mn 4c 22 N 8d 3.98 .
12 Mn 4c 23 N 8d 2.80 .
12 Mn 4c 24 N 8d 2.18 .
12 Mn 4c 25 N 8d 2.80 .
12 Mn 4c 26 N 8d 2.18 .
12 Mn 4c 27 N 8d 3.79 .
12 Mn 4c 28 N 8d 3.98 .
13 N 4c 14 N 4c 2.43 .
13 N 4c 15 N 4c 5.21 .
13 N 4c 16 N 4c 5.90 .
13 N 4c 17 N 4c 4.86 .
13 N 4c 18 N 4c 4.67 .
13 N 4c 19 N 4c 3.69 .
13 N 4c 20 N 4c 2.88 .
13 N 4c 21 N 8d 4.73 .
13 N 4c 22 N 8d 5.29 .
13 N 4c 23 N 8d 1.89 .
13 N 4c 24 N 8d 1.90 .
13 N 4c 25 N 8d 1.89 .
13 N 4c 26 N 8d 1.90 .
13 N 4c 27 N 8d 4.73 .
13 N 4c 28 N 8d 5.29 .
14 N 4c 15 N 4c 5.90 .
14 N 4c 16 N 4c 5.21 .
14 N 4c 17 N 4c 4.67 .
14 N 4c 18 N 4c 4.86 .
14 N 4c 19 N 4c 2.88 .
14 N 4c 20 N 4c 3.69 .
14 N 4c 21 N 8d 5.29 .
14 N 4c 22 N 8d 4.73 .
14 N 4c 23 N 8d 1.90 .
14 N 4c 24 N 8d 1.89 .
14 N 4c 25 N 8d 1.90 .
14 N 4c 26 N 8d 1.89 .
14 N 4c 27 N 8d 5.29 .
14 N 4c 28 N 8d 4.73 .
15 N 4c 16 N 4c 2.43 .
15 N 4c 17 N 4c 3.69 .
15 N 4c 18 N 4c 2.88 .
15 N 4c 19 N 4c 4.86 .
15 N 4c 20 N 4c 4.67 .
15 N 4c 21 N 8d 1.89 .
15 N 4c 22 N 8d 1.90 .
15 N 4c 23 N 8d 4.73 .
15 N 4c 24 N 8d 5.29 .
15 N 4c 25 N 8d 4.73 .
15 N 4c 26 N 8d 5.29 .
15 N 4c 27 N 8d 1.89 .
15 N 4c 28 N 8d 1.90 .
16 N 4c 17 N 4c 2.88 .
16 N 4c 18 N 4c 3.69 .
16 N 4c 19 N 4c 4.67 .
16 N 4c 20 N 4c 4.86 .
16 N 4c 21 N 8d 1.90 .
16 N 4c 22 N 8d 1.89 .
16 N 4c 23 N 8d 5.29 .
16 N 4c 24 N 8d 4.73 .
16 N 4c 25 N 8d 5.29 .
16 N 4c 26 N 8d 4.73 .
16 N 4c 27 N 8d 1.90 .
16 N 4c 28 N 8d 1.89 .
17 N 4c 18 N 4c 2.34 .
17 N 4c 19 N 4c 5.74 .
17 N 4c 20 N 4c 5.92 .
17 N 4c 21 N 8d 1.85 .
17 N 4c 22 N 8d 1.82 .
17 N 4c 23 N 8d 5.39 .
17 N 4c 24 N 8d 5.06 .
17 N 4c 25 N 8d 5.39 .
17 N 4c 26 N 8d 5.06 .
17 N 4c 27 N 8d 1.85 .
17 N 4c 28 N 8d 1.82 .
18 N 4c 19 N 4c 5.92 .
18 N 4c 20 N 4c 5.74 .
18 N 4c 21 N 8d 1.82 .
18 N 4c 22 N 8d 1.85 .
18 N 4c 23 N 8d 5.06 .
18 N 4c 24 N 8d 5.39 .
18 N 4c 25 N 8d 5.06 .
18 N 4c 26 N 8d 5.39 .
18 N 4c 27 N 8d 1.82 .
18 N 4c 28 N 8d 1.85 .
19 N 4c 20 N 4c 2.34 .
19 N 4c 21 N 8d 5.39 .
19 N 4c 22 N 8d 5.06 .
19 N 4c 23 N 8d 1.85 .
19 N 4c 24 N 8d 1.82 .
19 N 4c 25 N 8d 1.85 .
19 N 4c 26 N 8d 1.82 .
19 N 4c 27 N 8d 5.39 .
19 N 4c 28 N 8d 5.06 .
20 N 4c 21 N 8d 5.06 .
20 N 4c 22 N 8d 5.39 .
20 N 4c 23 N 8d 1.82 .
20 N 4c 24 N 8d 1.85 .
20 N 4c 25 N 8d 1.82 .
20 N 4c 26 N 8d 1.85 .
20 N 4c 27 N 8d 5.06 .
20 N 4c 28 N 8d 5.39 .
21 N 8d 22 N 8d 3.67 .
21 N 8d 23 N 8d 5.74 .
21 N 8d 24 N 8d 4.99 .
21 N 8d 25 N 8d 4.98 .
21 N 8d 26 N 8d 5.75 .
21 N 8d 27 N 8d 2.82 .
21 N 8d 28 N 8d 2.35 .
22 N 8d 23 N 8d 4.99 .
22 N 8d 24 N 8d 5.74 .
22 N 8d 25 N 8d 5.75 .
22 N 8d 26 N 8d 4.98 .
22 N 8d 27 N 8d 2.35 .
22 N 8d 28 N 8d 2.82 .
23 N 8d 24 N 8d 3.67 .
23 N 8d 25 N 8d 2.82 .
23 N 8d 26 N 8d 2.35 .
23 N 8d 27 N 8d 4.98 .
23 N 8d 28 N 8d 5.75 .
24 N 8d 25 N 8d 2.35 .
24 N 8d 26 N 8d 2.82 .
24 N 8d 27 N 8d 5.75 .
24 N 8d 28 N 8d 4.98 .
25 N 8d 26 N 8d 3.67 .
25 N 8d 27 N 8d 5.74 .
25 N 8d 28 N 8d 4.99 .
26 N 8d 27 N 8d 4.99 .
26 N 8d 28 N 8d 5.74 .
27 N 8d 28 N 8d 3.67 .
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) = (14, 10, 6) 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-1080204
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