Material:

Mn5Ge2

ID:

MMD-1003

Explore database:

Compounds with the same formula: Mn5Ge2 (2 entries found)
Compounds with the same elements: Mn-Ge (14 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

72

Hermann-Mauguin

Ibam

Hall

-I 2 2c

Point group

mmm

Structure data:

Normalized formula

Mn5Ge2

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

4

Structure search

MP

Lattice parameters:

a (Å)

6.0874

b (Å)

11.2846

c (Å)

5.1820

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

355.968

Density (g/cm3)

7.836

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

6.6 meV/atom

Formation energy above hull

68.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Mn5Ge2

2 entries found

Compounds with the same elements: Mn-Ge

14 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

37.34 μB/cell

Averaged magnetic moment

1.33 μB/atom

Magnetic polarization, Js = μ0Ms

1.22 T (= 970.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.03 MJ/m3 (= 0.06 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.48 MJ/m3 (= -1.07 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.51 MJ/m3 (= -1.14 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.15

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 8f 0.750000 0.000000 0.726977 1.75 . .
2 Mn 8f 0.500000 0.306053 0.604833 2.00 . .
3 Mn 8f 0.250000 0.000000 0.726977 1.75 . .
4 Mn 8f 0.250000 0.500000 0.773023 1.75 . .
5 Mn 8f 0.250000 0.000000 0.500000 1.76 . .
6 Mn 8f 0.000000 0.693947 0.604833 2.00 . .
7 Mn 8f 0.500000 0.806053 0.895167 2.00 . .
8 Mn 8f 0.000000 0.193947 0.895167 2.00 . .
9 Mn 8j 0.750000 0.000000 0.500000 1.76 . .
10 Mn 8j 0.750000 0.500000 0.773023 1.75 . .
11 Mn 8j 0.250000 0.500000 0.226977 1.75 . .
12 Mn 8j 0.000000 0.806053 0.104833 2.00 . .
13 Mn 8j 0.750000 0.500000 0.226977 1.75 . .
14 Mn 8j 0.750000 0.000000 0.273023 1.75 . .
15 Mn 8j 0.750000 0.500000 0.000000 1.76 . .
16 Mn 8j 0.500000 0.193947 0.104833 2.00 . .
17 Mn 4b 0.000000 0.306053 0.395167 2.00 . .
18 Mn 4b 0.500000 0.693947 0.395167 2.00 . .
19 Mn 4b 0.250000 0.500000 0.000000 1.76 . .
20 Mn 4b 0.250000 0.000000 0.273023 1.75 . .
21 Ge 8j 0.500000 0.717267 0.620591 -0.08 . .
22 Ge 8j 0.000000 0.282733 0.620591 -0.08 . .
23 Ge 8j 0.000000 0.782733 0.879409 -0.08 . .
24 Ge 8j 0.500000 0.217267 0.879409 -0.08 . .
25 Ge 8j 0.000000 0.217267 0.120591 -0.08 . .
26 Ge 8j 0.500000 0.782733 0.120591 -0.08 . .
27 Ge 8j 0.500000 0.282733 0.379409 -0.08 . .
28 Ge 8j 0.000000 0.717267 0.379409 -0.08 . .
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 8f 2 Mn 8f 3.83 .
1 Mn 8f 3 Mn 8f 3.04 .
1 Mn 8f 4 Mn 8f 6.42 .
1 Mn 8f 5 Mn 8f 3.26 .
1 Mn 8f 6 Mn 8f 3.83 .
1 Mn 8f 7 Mn 8f 2.80 .
1 Mn 8f 8 Mn 8f 2.80 .
1 Mn 8f 9 Mn 8j 1.18 .
1 Mn 8f 10 Mn 8j 5.65 .
1 Mn 8f 11 Mn 8j 6.91 .
1 Mn 8f 12 Mn 8j 3.31 .
1 Mn 8f 13 Mn 8j 6.21 .
1 Mn 8f 14 Mn 8j 2.35 .
1 Mn 8f 15 Mn 8j 5.82 .
1 Mn 8f 16 Mn 8j 3.31 .
1 Mn 8f 17 Mn 4b 4.15 .
1 Mn 8f 18 Mn 4b 4.15 .
1 Mn 8f 19 Mn 4b 6.57 .
1 Mn 8f 20 Mn 4b 3.85 .
1 Mn 8f 21 Ge 8j 3.58 .
1 Mn 8f 22 Ge 8j 3.58 .
1 Mn 8f 23 Ge 8j 2.99 .
1 Mn 8f 24 Ge 8j 2.99 .
1 Mn 8f 25 Ge 8j 3.53 .
1 Mn 8f 26 Ge 8j 3.53 .
1 Mn 8f 27 Ge 8j 3.97 .
1 Mn 8f 28 Ge 8j 3.97 .
2 Mn 8f 3 Mn 8f 3.83 .
2 Mn 8f 4 Mn 8f 2.80 .
2 Mn 8f 5 Mn 8f 3.81 .
2 Mn 8f 6 Mn 8f 5.33 .
2 Mn 8f 7 Mn 8f 5.84 .
2 Mn 8f 8 Mn 8f 3.62 .
2 Mn 8f 9 Mn 8j 3.81 .
2 Mn 8f 10 Mn 8j 2.80 .
2 Mn 8f 11 Mn 8j 3.31 .
2 Mn 8f 12 Mn 8j 6.91 .
2 Mn 8f 13 Mn 8j 3.31 .
2 Mn 8f 14 Mn 8j 4.15 .
2 Mn 8f 15 Mn 8j 3.36 .
2 Mn 8f 16 Mn 8j 2.88 .
2 Mn 8f 17 Mn 4b 3.23 .
2 Mn 8f 18 Mn 4b 4.51 .
2 Mn 8f 19 Mn 4b 3.36 .
2 Mn 8f 20 Mn 4b 4.15 .
2 Mn 8f 21 Ge 8j 4.64 .
2 Mn 8f 22 Ge 8j 3.06 .
2 Mn 8f 23 Ge 8j 6.34 .
2 Mn 8f 24 Ge 8j 1.74 .
2 Mn 8f 25 Ge 8j 4.07 .
2 Mn 8f 26 Ge 8j 5.94 .
2 Mn 8f 27 Ge 8j 1.20 .
2 Mn 8f 28 Ge 8j 5.67 .
3 Mn 8f 4 Mn 8f 5.65 .
3 Mn 8f 5 Mn 8f 1.18 .
3 Mn 8f 6 Mn 8f 3.83 .
3 Mn 8f 7 Mn 8f 2.80 .
3 Mn 8f 8 Mn 8f 2.80 .
3 Mn 8f 9 Mn 8j 3.26 .
3 Mn 8f 10 Mn 8j 6.42 .
3 Mn 8f 11 Mn 8j 6.21 .
3 Mn 8f 12 Mn 8j 3.31 .
3 Mn 8f 13 Mn 8j 6.91 .
3 Mn 8f 14 Mn 8j 3.85 .
3 Mn 8f 15 Mn 8j 6.57 .
3 Mn 8f 16 Mn 8j 3.31 .
3 Mn 8f 17 Mn 4b 4.15 .
3 Mn 8f 18 Mn 4b 4.15 .
3 Mn 8f 19 Mn 4b 5.82 .
3 Mn 8f 20 Mn 4b 2.35 .
3 Mn 8f 21 Ge 8j 3.58 .
3 Mn 8f 22 Ge 8j 3.58 .
3 Mn 8f 23 Ge 8j 2.99 .
3 Mn 8f 24 Ge 8j 2.99 .
3 Mn 8f 25 Ge 8j 3.53 .
3 Mn 8f 26 Ge 8j 3.53 .
3 Mn 8f 27 Ge 8j 3.97 .
3 Mn 8f 28 Ge 8j 3.97 .
4 Mn 8f 5 Mn 8f 5.82 .
4 Mn 8f 6 Mn 8f 2.80 .
4 Mn 8f 7 Mn 8f 3.83 .
4 Mn 8f 8 Mn 8f 3.83 .
4 Mn 8f 9 Mn 8j 6.57 .
4 Mn 8f 10 Mn 8j 3.04 .
4 Mn 8f 11 Mn 8j 2.35 .
4 Mn 8f 12 Mn 8j 4.15 .
4 Mn 8f 13 Mn 8j 3.85 .
4 Mn 8f 14 Mn 8j 6.91 .
4 Mn 8f 15 Mn 8j 3.26 .
4 Mn 8f 16 Mn 8j 4.15 .
4 Mn 8f 17 Mn 4b 3.31 .
4 Mn 8f 18 Mn 4b 3.31 .
4 Mn 8f 19 Mn 4b 1.18 .
4 Mn 8f 20 Mn 4b 6.21 .
4 Mn 8f 21 Ge 8j 2.99 .
4 Mn 8f 22 Ge 8j 2.99 .
4 Mn 8f 23 Ge 8j 3.58 .
4 Mn 8f 24 Ge 8j 3.58 .
4 Mn 8f 25 Ge 8j 3.97 .
4 Mn 8f 26 Ge 8j 3.97 .
4 Mn 8f 27 Ge 8j 3.53 .
4 Mn 8f 28 Ge 8j 3.53 .
5 Mn 8f 6 Mn 8f 3.81 .
5 Mn 8f 7 Mn 8f 3.36 .
5 Mn 8f 8 Mn 8f 3.36 .
5 Mn 8f 9 Mn 8j 3.04 .
5 Mn 8f 10 Mn 8j 6.57 .
5 Mn 8f 11 Mn 8j 5.82 .
5 Mn 8f 12 Mn 8j 3.36 .
5 Mn 8f 13 Mn 8j 6.57 .
5 Mn 8f 14 Mn 8j 3.26 .
5 Mn 8f 15 Mn 8j 6.91 .
5 Mn 8f 16 Mn 8j 3.36 .
5 Mn 8f 17 Mn 4b 3.81 .
5 Mn 8f 18 Mn 4b 3.81 .
5 Mn 8f 19 Mn 4b 6.21 .
5 Mn 8f 20 Mn 4b 1.18 .
5 Mn 8f 21 Ge 8j 3.59 .
5 Mn 8f 22 Ge 8j 3.59 .
5 Mn 8f 23 Ge 8j 3.49 .
5 Mn 8f 24 Ge 8j 3.49 .
5 Mn 8f 25 Ge 8j 3.49 .
5 Mn 8f 26 Ge 8j 3.49 .
5 Mn 8f 27 Ge 8j 3.59 .
5 Mn 8f 28 Ge 8j 3.59 .
6 Mn 8f 7 Mn 8f 3.62 .
6 Mn 8f 8 Mn 8f 5.84 .
6 Mn 8f 9 Mn 8j 3.81 .
6 Mn 8f 10 Mn 8j 2.80 .
6 Mn 8f 11 Mn 8j 3.31 .
6 Mn 8f 12 Mn 8j 2.88 .
6 Mn 8f 13 Mn 8j 3.31 .
6 Mn 8f 14 Mn 8j 4.15 .
6 Mn 8f 15 Mn 8j 3.36 .
6 Mn 8f 16 Mn 8j 6.91 .
6 Mn 8f 17 Mn 4b 4.51 .
6 Mn 8f 18 Mn 4b 3.23 .
6 Mn 8f 19 Mn 4b 3.36 .
6 Mn 8f 20 Mn 4b 4.15 .
6 Mn 8f 21 Ge 8j 3.06 .
6 Mn 8f 22 Ge 8j 4.64 .
6 Mn 8f 23 Ge 8j 1.74 .
6 Mn 8f 24 Ge 8j 6.34 .
6 Mn 8f 25 Ge 8j 5.94 .
6 Mn 8f 26 Ge 8j 4.07 .
6 Mn 8f 27 Ge 8j 5.67 .
6 Mn 8f 28 Ge 8j 1.20 .
7 Mn 8f 8 Mn 8f 5.33 .
7 Mn 8f 9 Mn 8j 3.36 .
7 Mn 8f 10 Mn 8j 3.83 .
7 Mn 8f 11 Mn 8j 4.15 .
7 Mn 8f 12 Mn 8j 3.23 .
7 Mn 8f 13 Mn 8j 4.15 .
7 Mn 8f 14 Mn 8j 3.31 .
7 Mn 8f 15 Mn 8j 3.81 .
7 Mn 8f 16 Mn 8j 4.51 .
7 Mn 8f 17 Mn 4b 6.91 .
7 Mn 8f 18 Mn 4b 2.88 .
7 Mn 8f 19 Mn 4b 3.81 .
7 Mn 8f 20 Mn 4b 3.31 .
7 Mn 8f 21 Ge 8j 1.74 .
7 Mn 8f 22 Ge 8j 6.34 .
7 Mn 8f 23 Ge 8j 3.06 .
7 Mn 8f 24 Ge 8j 4.64 .
7 Mn 8f 25 Ge 8j 5.67 .
7 Mn 8f 26 Ge 8j 1.20 .
7 Mn 8f 27 Ge 8j 5.94 .
7 Mn 8f 28 Ge 8j 4.07 .
8 Mn 8f 9 Mn 8j 3.36 .
8 Mn 8f 10 Mn 8j 3.83 .
8 Mn 8f 11 Mn 8j 4.15 .
8 Mn 8f 12 Mn 8j 4.51 .
8 Mn 8f 13 Mn 8j 4.15 .
8 Mn 8f 14 Mn 8j 3.31 .
8 Mn 8f 15 Mn 8j 3.81 .
8 Mn 8f 16 Mn 8j 3.23 .
8 Mn 8f 17 Mn 4b 2.88 .
8 Mn 8f 18 Mn 4b 6.91 .
8 Mn 8f 19 Mn 4b 3.81 .
8 Mn 8f 20 Mn 4b 3.31 .
8 Mn 8f 21 Ge 8j 6.34 .
8 Mn 8f 22 Ge 8j 1.74 .
8 Mn 8f 23 Ge 8j 4.64 .
8 Mn 8f 24 Ge 8j 3.06 .
8 Mn 8f 25 Ge 8j 1.20 .
8 Mn 8f 26 Ge 8j 5.67 .
8 Mn 8f 27 Ge 8j 4.07 .
8 Mn 8f 28 Ge 8j 5.94 .
9 Mn 8j 10 Mn 8j 5.82 .
9 Mn 8j 11 Mn 8j 6.57 .
9 Mn 8j 12 Mn 8j 3.36 .
9 Mn 8j 13 Mn 8j 5.82 .
9 Mn 8j 14 Mn 8j 1.18 .
9 Mn 8j 15 Mn 8j 6.21 .
9 Mn 8j 16 Mn 8j 3.36 .
9 Mn 8j 17 Mn 4b 3.81 .
9 Mn 8j 18 Mn 4b 3.81 .
9 Mn 8j 19 Mn 4b 6.91 .
9 Mn 8j 20 Mn 4b 3.26 .
9 Mn 8j 21 Ge 8j 3.59 .
9 Mn 8j 22 Ge 8j 3.59 .
9 Mn 8j 23 Ge 8j 3.49 .
9 Mn 8j 24 Ge 8j 3.49 .
9 Mn 8j 25 Ge 8j 3.49 .
9 Mn 8j 26 Ge 8j 3.49 .
9 Mn 8j 27 Ge 8j 3.59 .
9 Mn 8j 28 Ge 8j 3.59 .
10 Mn 8j 11 Mn 8j 3.85 .
10 Mn 8j 12 Mn 8j 4.15 .
10 Mn 8j 13 Mn 8j 2.35 .
10 Mn 8j 14 Mn 8j 6.21 .
10 Mn 8j 15 Mn 8j 1.18 .
10 Mn 8j 16 Mn 8j 4.15 .
10 Mn 8j 17 Mn 4b 3.31 .
10 Mn 8j 18 Mn 4b 3.31 .
10 Mn 8j 19 Mn 4b 3.26 .
10 Mn 8j 20 Mn 4b 6.91 .
10 Mn 8j 21 Ge 8j 2.99 .
10 Mn 8j 22 Ge 8j 2.99 .
10 Mn 8j 23 Ge 8j 3.58 .
10 Mn 8j 24 Ge 8j 3.58 .
10 Mn 8j 25 Ge 8j 3.97 .
10 Mn 8j 26 Ge 8j 3.97 .
10 Mn 8j 27 Ge 8j 3.53 .
10 Mn 8j 28 Ge 8j 3.53 .
11 Mn 8j 12 Mn 8j 3.83 .
11 Mn 8j 13 Mn 8j 3.04 .
11 Mn 8j 14 Mn 8j 6.42 .
11 Mn 8j 15 Mn 8j 3.26 .
11 Mn 8j 16 Mn 8j 3.83 .
11 Mn 8j 17 Mn 4b 2.80 .
11 Mn 8j 18 Mn 4b 2.80 .
11 Mn 8j 19 Mn 4b 1.18 .
11 Mn 8j 20 Mn 4b 5.65 .
11 Mn 8j 21 Ge 8j 3.53 .
11 Mn 8j 22 Ge 8j 3.53 .
11 Mn 8j 23 Ge 8j 3.97 .
11 Mn 8j 24 Ge 8j 3.97 .
11 Mn 8j 25 Ge 8j 3.58 .
11 Mn 8j 26 Ge 8j 3.58 .
11 Mn 8j 27 Ge 8j 2.99 .
11 Mn 8j 28 Ge 8j 2.99 .
12 Mn 8j 13 Mn 8j 3.83 .
12 Mn 8j 14 Mn 8j 2.80 .
12 Mn 8j 15 Mn 8j 3.81 .
12 Mn 8j 16 Mn 8j 5.33 .
12 Mn 8j 17 Mn 4b 5.84 .
12 Mn 8j 18 Mn 4b 3.62 .
12 Mn 8j 19 Mn 4b 3.81 .
12 Mn 8j 20 Mn 4b 2.80 .
12 Mn 8j 21 Ge 8j 4.07 .
12 Mn 8j 22 Ge 8j 5.94 .
12 Mn 8j 23 Ge 8j 1.20 .
12 Mn 8j 24 Ge 8j 5.67 .
12 Mn 8j 25 Ge 8j 4.64 .
12 Mn 8j 26 Ge 8j 3.06 .
12 Mn 8j 27 Ge 8j 6.34 .
12 Mn 8j 28 Ge 8j 1.74 .
13 Mn 8j 14 Mn 8j 5.65 .
13 Mn 8j 15 Mn 8j 1.18 .
13 Mn 8j 16 Mn 8j 3.83 .
13 Mn 8j 17 Mn 4b 2.80 .
13 Mn 8j 18 Mn 4b 2.80 .
13 Mn 8j 19 Mn 4b 3.26 .
13 Mn 8j 20 Mn 4b 6.42 .
13 Mn 8j 21 Ge 8j 3.53 .
13 Mn 8j 22 Ge 8j 3.53 .
13 Mn 8j 23 Ge 8j 3.97 .
13 Mn 8j 24 Ge 8j 3.97 .
13 Mn 8j 25 Ge 8j 3.58 .
13 Mn 8j 26 Ge 8j 3.58 .
13 Mn 8j 27 Ge 8j 2.99 .
13 Mn 8j 28 Ge 8j 2.99 .
14 Mn 8j 15 Mn 8j 5.82 .
14 Mn 8j 16 Mn 8j 2.80 .
14 Mn 8j 17 Mn 4b 3.83 .
14 Mn 8j 18 Mn 4b 3.83 .
14 Mn 8j 19 Mn 4b 6.57 .
14 Mn 8j 20 Mn 4b 3.04 .
14 Mn 8j 21 Ge 8j 3.97 .
14 Mn 8j 22 Ge 8j 3.97 .
14 Mn 8j 23 Ge 8j 3.53 .
14 Mn 8j 24 Ge 8j 3.53 .
14 Mn 8j 25 Ge 8j 2.99 .
14 Mn 8j 26 Ge 8j 2.99 .
14 Mn 8j 27 Ge 8j 3.58 .
14 Mn 8j 28 Ge 8j 3.58 .
15 Mn 8j 16 Mn 8j 3.81 .
15 Mn 8j 17 Mn 4b 3.36 .
15 Mn 8j 18 Mn 4b 3.36 .
15 Mn 8j 19 Mn 4b 3.04 .
15 Mn 8j 20 Mn 4b 6.57 .
15 Mn 8j 21 Ge 8j 3.49 .
15 Mn 8j 22 Ge 8j 3.49 .
15 Mn 8j 23 Ge 8j 3.59 .
15 Mn 8j 24 Ge 8j 3.59 .
15 Mn 8j 25 Ge 8j 3.59 .
15 Mn 8j 26 Ge 8j 3.59 .
15 Mn 8j 27 Ge 8j 3.49 .
15 Mn 8j 28 Ge 8j 3.49 .
16 Mn 8j 17 Mn 4b 3.62 .
16 Mn 8j 18 Mn 4b 5.84 .
16 Mn 8j 19 Mn 4b 3.81 .
16 Mn 8j 20 Mn 4b 2.80 .
16 Mn 8j 21 Ge 8j 5.94 .
16 Mn 8j 22 Ge 8j 4.07 .
16 Mn 8j 23 Ge 8j 5.67 .
16 Mn 8j 24 Ge 8j 1.20 .
16 Mn 8j 25 Ge 8j 3.06 .
16 Mn 8j 26 Ge 8j 4.64 .
16 Mn 8j 27 Ge 8j 1.74 .
16 Mn 8j 28 Ge 8j 6.34 .
17 Mn 4b 18 Mn 4b 5.33 .
17 Mn 4b 19 Mn 4b 3.36 .
17 Mn 4b 20 Mn 4b 3.83 .
17 Mn 4b 21 Ge 8j 5.67 .
17 Mn 4b 22 Ge 8j 1.20 .
17 Mn 4b 23 Ge 8j 5.94 .
17 Mn 4b 24 Ge 8j 4.07 .
17 Mn 4b 25 Ge 8j 1.74 .
17 Mn 4b 26 Ge 8j 6.34 .
17 Mn 4b 27 Ge 8j 3.06 .
17 Mn 4b 28 Ge 8j 4.64 .
18 Mn 4b 19 Mn 4b 3.36 .
18 Mn 4b 20 Mn 4b 3.83 .
18 Mn 4b 21 Ge 8j 1.20 .
18 Mn 4b 22 Ge 8j 5.67 .
18 Mn 4b 23 Ge 8j 4.07 .
18 Mn 4b 24 Ge 8j 5.94 .
18 Mn 4b 25 Ge 8j 6.34 .
18 Mn 4b 26 Ge 8j 1.74 .
18 Mn 4b 27 Ge 8j 4.64 .
18 Mn 4b 28 Ge 8j 3.06 .
19 Mn 4b 20 Mn 4b 5.82 .
19 Mn 4b 21 Ge 8j 3.49 .
19 Mn 4b 22 Ge 8j 3.49 .
19 Mn 4b 23 Ge 8j 3.59 .
19 Mn 4b 24 Ge 8j 3.59 .
19 Mn 4b 25 Ge 8j 3.59 .
19 Mn 4b 26 Ge 8j 3.59 .
19 Mn 4b 27 Ge 8j 3.49 .
19 Mn 4b 28 Ge 8j 3.49 .
20 Mn 4b 21 Ge 8j 3.97 .
20 Mn 4b 22 Ge 8j 3.97 .
20 Mn 4b 23 Ge 8j 3.53 .
20 Mn 4b 24 Ge 8j 3.53 .
20 Mn 4b 25 Ge 8j 2.99 .
20 Mn 4b 26 Ge 8j 2.99 .
20 Mn 4b 27 Ge 8j 3.58 .
20 Mn 4b 28 Ge 8j 3.58 .
21 Ge 8j 22 Ge 8j 5.77 .
21 Ge 8j 23 Ge 8j 3.41 .
21 Ge 8j 24 Ge 8j 5.80 .
21 Ge 8j 25 Ge 8j 6.91 .
21 Ge 8j 26 Ge 8j 2.69 .
21 Ge 8j 27 Ge 8j 5.06 .
21 Ge 8j 28 Ge 8j 3.29 .
22 Ge 8j 23 Ge 8j 5.80 .
22 Ge 8j 24 Ge 8j 3.41 .
22 Ge 8j 25 Ge 8j 2.69 .
22 Ge 8j 26 Ge 8j 6.91 .
22 Ge 8j 27 Ge 8j 3.29 .
22 Ge 8j 28 Ge 8j 5.06 .
23 Ge 8j 24 Ge 8j 5.77 .
23 Ge 8j 25 Ge 8j 5.06 .
23 Ge 8j 26 Ge 8j 3.29 .
23 Ge 8j 27 Ge 8j 6.91 .
23 Ge 8j 28 Ge 8j 2.69 .
24 Ge 8j 25 Ge 8j 3.29 .
24 Ge 8j 26 Ge 8j 5.06 .
24 Ge 8j 27 Ge 8j 2.69 .
24 Ge 8j 28 Ge 8j 6.91 .
25 Ge 8j 26 Ge 8j 5.77 .
25 Ge 8j 27 Ge 8j 3.41 .
25 Ge 8j 28 Ge 8j 5.80 .
26 Ge 8j 27 Ge 8j 5.80 .
26 Ge 8j 28 Ge 8j 3.41 .
27 Ge 8j 28 Ge 8j 5.77 .
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) = (12, 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-632686
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