Material:

Mn5B2P

ID:

MMD-2995

Explore database:

Compounds with the same formula: Mn5B2P (1 entry found)
Compounds with the same elements: Mn-B-P (1 entry 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

tetragonal

Space group number

140

Hermann-Mauguin

I4/mcm

Hall

-I 4 2c

Point group

4/mmm

Structure data:

Normalized formula

Mn5B2P

The number of formula units per unit cell

4

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.5176

b (Å)

5.5176

c (Å)

10.3043

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

313.703

Density (g/cm3)

6.930

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-467.6 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Mn5B2P

1 entry found

Compounds with the same elements: Mn-B-P

1 entry found

Binary compounds in Mn-B system

9 entries found

Binary compounds in Mn-P system

11 entries found

Binary compounds in B-P system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

32.60 μB/cell

Averaged magnetic moment

1.02 μB/atom

Magnetic polarization, Js = μ0Ms

1.21 T (= 962.9 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 16l 0.330814 0.830814 0.360724 1.64 . .
2 Mn 16l 0.830814 0.330814 0.139276 1.64 . .
3 Mn 16l 0.000000 0.000000 0.000000 1.44 . .
4 Mn 16l 0.500000 0.500000 0.000000 1.44 . .
5 Mn 16l 0.669186 0.169186 0.360724 1.64 . .
6 Mn 16l 0.830814 0.669186 0.360724 1.64 . .
7 Mn 16l 0.169186 0.330814 0.360724 1.64 . .
8 Mn 16l 0.669186 0.830814 0.139276 1.64 . .
9 Mn 16l 0.330814 0.169186 0.139276 1.64 . .
10 Mn 16l 0.169186 0.669186 0.139276 1.64 . .
11 Mn 16l 0.830814 0.330814 0.860724 1.64 . .
12 Mn 16l 0.330814 0.830814 0.639276 1.64 . .
13 Mn 16l 0.500000 0.500000 0.500000 1.44 . .
14 Mn 16l 0.000000 0.000000 0.500000 1.44 . .
15 Mn 16l 0.169186 0.669186 0.860724 1.64 . .
16 Mn 16l 0.330814 0.169186 0.860724 1.64 . .
17 Mn 4c 0.669186 0.830814 0.860724 1.64 . .
18 Mn 4c 0.169186 0.330814 0.639276 1.64 . .
19 Mn 4c 0.830814 0.669186 0.639276 1.64 . .
20 Mn 4c 0.669186 0.169186 0.639276 1.64 . .
21 B 8h 0.381137 0.881137 0.000000 -0.09 . .
22 B 8h 0.118863 0.381137 0.000000 -0.09 . .
23 B 8h 0.381137 0.118863 0.500000 -0.09 . .
24 B 8h 0.118863 0.618863 0.500000 -0.09 . .
25 B 8h 0.881137 0.381137 0.500000 -0.09 . .
26 B 8h 0.618863 0.881137 0.500000 -0.09 . .
27 B 8h 0.881137 0.618863 0.000000 -0.09 . .
28 B 8h 0.618863 0.118863 0.000000 -0.09 . .
29 P 4a 0.500000 0.500000 0.250000 -0.08 . .
30 P 4a 0.000000 0.000000 0.250000 -0.08 . .
31 P 4a 0.000000 0.000000 0.750000 -0.08 . .
32 P 4a 0.500000 0.500000 0.750000 -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 16l 2 Mn 16l 4.52 .
1 Mn 16l 3 Mn 16l 4.24 .
1 Mn 16l 4 Mn 16l 4.24 .
1 Mn 16l 5 Mn 16l 2.64 .
1 Mn 16l 6 Mn 16l 2.90 .
1 Mn 16l 7 Mn 16l 2.90 .
1 Mn 16l 8 Mn 16l 2.95 .
1 Mn 16l 9 Mn 16l 2.95 .
1 Mn 16l 10 Mn 16l 2.61 .
1 Mn 16l 11 Mn 16l 6.46 .
1 Mn 16l 12 Mn 16l 2.87 .
1 Mn 16l 13 Mn 16l 2.50 .
1 Mn 16l 14 Mn 16l 2.50 .
1 Mn 16l 15 Mn 16l 5.30 .
1 Mn 16l 16 Mn 16l 5.48 .
1 Mn 16l 17 Mn 4c 5.48 .
1 Mn 16l 18 Mn 4c 4.08 .
1 Mn 16l 19 Mn 4c 4.08 .
1 Mn 16l 20 Mn 4c 3.90 .
1 Mn 16l 21 B 8h 3.74 .
1 Mn 16l 22 B 8h 4.62 .
1 Mn 16l 23 B 8h 2.16 .
1 Mn 16l 24 B 8h 2.19 .
1 Mn 16l 25 B 8h 3.79 .
1 Mn 16l 26 B 8h 2.16 .
1 Mn 16l 27 B 8h 4.62 .
1 Mn 16l 28 B 8h 4.34 .
1 Mn 16l 29 P 4a 2.35 .
1 Mn 16l 30 P 4a 2.35 .
1 Mn 16l 31 P 4a 4.50 .
1 Mn 16l 32 P 4a 4.50 .
2 Mn 16l 3 Mn 16l 2.50 .
2 Mn 16l 4 Mn 16l 2.50 .
2 Mn 16l 5 Mn 16l 2.61 .
2 Mn 16l 6 Mn 16l 2.95 .
2 Mn 16l 7 Mn 16l 2.95 .
2 Mn 16l 8 Mn 16l 2.90 .
2 Mn 16l 9 Mn 16l 2.90 .
2 Mn 16l 10 Mn 16l 2.64 .
2 Mn 16l 11 Mn 16l 2.87 .
2 Mn 16l 12 Mn 16l 6.46 .
2 Mn 16l 13 Mn 16l 4.24 .
2 Mn 16l 14 Mn 16l 4.24 .
2 Mn 16l 15 Mn 16l 3.90 .
2 Mn 16l 16 Mn 16l 4.08 .
2 Mn 16l 17 Mn 4c 4.08 .
2 Mn 16l 18 Mn 4c 5.48 .
2 Mn 16l 19 Mn 4c 5.48 .
2 Mn 16l 20 Mn 4c 5.30 .
2 Mn 16l 21 B 8h 3.79 .
2 Mn 16l 22 B 8h 2.16 .
2 Mn 16l 23 B 8h 4.62 .
2 Mn 16l 24 B 8h 4.34 .
2 Mn 16l 25 B 8h 3.74 .
2 Mn 16l 26 B 8h 4.62 .
2 Mn 16l 27 B 8h 2.16 .
2 Mn 16l 28 B 8h 2.19 .
2 Mn 16l 29 P 4a 2.35 .
2 Mn 16l 30 P 4a 2.35 .
2 Mn 16l 31 P 4a 4.50 .
2 Mn 16l 32 P 4a 4.50 .
3 Mn 16l 4 Mn 16l 3.90 .
3 Mn 16l 5 Mn 16l 4.24 .
3 Mn 16l 6 Mn 16l 4.24 .
3 Mn 16l 7 Mn 16l 4.24 .
3 Mn 16l 8 Mn 16l 2.50 .
3 Mn 16l 9 Mn 16l 2.50 .
3 Mn 16l 10 Mn 16l 2.50 .
3 Mn 16l 11 Mn 16l 2.50 .
3 Mn 16l 12 Mn 16l 4.24 .
3 Mn 16l 13 Mn 16l 6.46 .
3 Mn 16l 14 Mn 16l 5.15 .
3 Mn 16l 15 Mn 16l 2.50 .
3 Mn 16l 16 Mn 16l 2.50 .
3 Mn 16l 17 Mn 4c 2.50 .
3 Mn 16l 18 Mn 4c 4.24 .
3 Mn 16l 19 Mn 4c 4.24 .
3 Mn 16l 20 Mn 4c 4.24 .
3 Mn 16l 21 B 8h 2.20 .
3 Mn 16l 22 B 8h 2.20 .
3 Mn 16l 23 B 8h 5.60 .
3 Mn 16l 24 B 8h 5.60 .
3 Mn 16l 25 B 8h 5.60 .
3 Mn 16l 26 B 8h 5.60 .
3 Mn 16l 27 B 8h 2.20 .
3 Mn 16l 28 B 8h 2.20 .
3 Mn 16l 29 P 4a 4.68 .
3 Mn 16l 30 P 4a 2.58 .
3 Mn 16l 31 P 4a 2.58 .
3 Mn 16l 32 P 4a 4.68 .
4 Mn 16l 5 Mn 16l 4.24 .
4 Mn 16l 6 Mn 16l 4.24 .
4 Mn 16l 7 Mn 16l 4.24 .
4 Mn 16l 8 Mn 16l 2.50 .
4 Mn 16l 9 Mn 16l 2.50 .
4 Mn 16l 10 Mn 16l 2.50 .
4 Mn 16l 11 Mn 16l 2.50 .
4 Mn 16l 12 Mn 16l 4.24 .
4 Mn 16l 13 Mn 16l 5.15 .
4 Mn 16l 14 Mn 16l 6.46 .
4 Mn 16l 15 Mn 16l 2.50 .
4 Mn 16l 16 Mn 16l 2.50 .
4 Mn 16l 17 Mn 4c 2.50 .
4 Mn 16l 18 Mn 4c 4.24 .
4 Mn 16l 19 Mn 4c 4.24 .
4 Mn 16l 20 Mn 4c 4.24 .
4 Mn 16l 21 B 8h 2.20 .
4 Mn 16l 22 B 8h 2.20 .
4 Mn 16l 23 B 8h 5.60 .
4 Mn 16l 24 B 8h 5.60 .
4 Mn 16l 25 B 8h 5.60 .
4 Mn 16l 26 B 8h 5.60 .
4 Mn 16l 27 B 8h 2.20 .
4 Mn 16l 28 B 8h 2.20 .
4 Mn 16l 29 P 4a 2.58 .
4 Mn 16l 30 P 4a 4.68 .
4 Mn 16l 31 P 4a 4.68 .
4 Mn 16l 32 P 4a 2.58 .
5 Mn 16l 6 Mn 16l 2.90 .
5 Mn 16l 7 Mn 16l 2.90 .
5 Mn 16l 8 Mn 16l 2.95 .
5 Mn 16l 9 Mn 16l 2.95 .
5 Mn 16l 10 Mn 16l 4.52 .
5 Mn 16l 11 Mn 16l 5.30 .
5 Mn 16l 12 Mn 16l 3.90 .
5 Mn 16l 13 Mn 16l 2.50 .
5 Mn 16l 14 Mn 16l 2.50 .
5 Mn 16l 15 Mn 16l 6.46 .
5 Mn 16l 16 Mn 16l 5.48 .
5 Mn 16l 17 Mn 4c 5.48 .
5 Mn 16l 18 Mn 4c 4.08 .
5 Mn 16l 19 Mn 4c 4.08 .
5 Mn 16l 20 Mn 4c 2.87 .
5 Mn 16l 21 B 8h 4.34 .
5 Mn 16l 22 B 8h 4.62 .
5 Mn 16l 23 B 8h 2.16 .
5 Mn 16l 24 B 8h 3.79 .
5 Mn 16l 25 B 8h 2.19 .
5 Mn 16l 26 B 8h 2.16 .
5 Mn 16l 27 B 8h 4.62 .
5 Mn 16l 28 B 8h 3.74 .
5 Mn 16l 29 P 4a 2.35 .
5 Mn 16l 30 P 4a 2.35 .
5 Mn 16l 31 P 4a 4.50 .
5 Mn 16l 32 P 4a 4.50 .
6 Mn 16l 7 Mn 16l 2.64 .
6 Mn 16l 8 Mn 16l 2.61 .
6 Mn 16l 9 Mn 16l 4.52 .
6 Mn 16l 10 Mn 16l 2.95 .
6 Mn 16l 11 Mn 16l 5.48 .
6 Mn 16l 12 Mn 16l 4.08 .
6 Mn 16l 13 Mn 16l 2.50 .
6 Mn 16l 14 Mn 16l 2.50 .
6 Mn 16l 15 Mn 16l 5.48 .
6 Mn 16l 16 Mn 16l 6.46 .
6 Mn 16l 17 Mn 4c 5.30 .
6 Mn 16l 18 Mn 4c 3.90 .
6 Mn 16l 19 Mn 4c 2.87 .
6 Mn 16l 20 Mn 4c 4.08 .
6 Mn 16l 21 B 8h 4.62 .
6 Mn 16l 22 B 8h 4.34 .
6 Mn 16l 23 B 8h 3.79 .
6 Mn 16l 24 B 8h 2.16 .
6 Mn 16l 25 B 8h 2.16 .
6 Mn 16l 26 B 8h 2.19 .
6 Mn 16l 27 B 8h 3.74 .
6 Mn 16l 28 B 8h 4.62 .
6 Mn 16l 29 P 4a 2.35 .
6 Mn 16l 30 P 4a 2.35 .
6 Mn 16l 31 P 4a 4.50 .
6 Mn 16l 32 P 4a 4.50 .
7 Mn 16l 8 Mn 16l 4.52 .
7 Mn 16l 9 Mn 16l 2.61 .
7 Mn 16l 10 Mn 16l 2.95 .
7 Mn 16l 11 Mn 16l 5.48 .
7 Mn 16l 12 Mn 16l 4.08 .
7 Mn 16l 13 Mn 16l 2.50 .
7 Mn 16l 14 Mn 16l 2.50 .
7 Mn 16l 15 Mn 16l 5.48 .
7 Mn 16l 16 Mn 16l 5.30 .
7 Mn 16l 17 Mn 4c 6.46 .
7 Mn 16l 18 Mn 4c 2.87 .
7 Mn 16l 19 Mn 4c 3.90 .
7 Mn 16l 20 Mn 4c 4.08 .
7 Mn 16l 21 B 8h 4.62 .
7 Mn 16l 22 B 8h 3.74 .
7 Mn 16l 23 B 8h 2.19 .
7 Mn 16l 24 B 8h 2.16 .
7 Mn 16l 25 B 8h 2.16 .
7 Mn 16l 26 B 8h 3.79 .
7 Mn 16l 27 B 8h 4.34 .
7 Mn 16l 28 B 8h 4.62 .
7 Mn 16l 29 P 4a 2.35 .
7 Mn 16l 30 P 4a 2.35 .
7 Mn 16l 31 P 4a 4.50 .
7 Mn 16l 32 P 4a 4.50 .
8 Mn 16l 9 Mn 16l 2.64 .
8 Mn 16l 10 Mn 16l 2.90 .
8 Mn 16l 11 Mn 16l 4.08 .
8 Mn 16l 12 Mn 16l 5.48 .
8 Mn 16l 13 Mn 16l 4.24 .
8 Mn 16l 14 Mn 16l 4.24 .
8 Mn 16l 15 Mn 16l 4.08 .
8 Mn 16l 16 Mn 16l 3.90 .
8 Mn 16l 17 Mn 4c 2.87 .
8 Mn 16l 18 Mn 4c 6.46 .
8 Mn 16l 19 Mn 4c 5.30 .
8 Mn 16l 20 Mn 4c 5.48 .
8 Mn 16l 21 B 8h 2.16 .
8 Mn 16l 22 B 8h 3.79 .
8 Mn 16l 23 B 8h 4.34 .
8 Mn 16l 24 B 8h 4.62 .
8 Mn 16l 25 B 8h 4.62 .
8 Mn 16l 26 B 8h 3.74 .
8 Mn 16l 27 B 8h 2.19 .
8 Mn 16l 28 B 8h 2.16 .
8 Mn 16l 29 P 4a 2.35 .
8 Mn 16l 30 P 4a 2.35 .
8 Mn 16l 31 P 4a 4.50 .
8 Mn 16l 32 P 4a 4.50 .
9 Mn 16l 10 Mn 16l 2.90 .
9 Mn 16l 11 Mn 16l 4.08 .
9 Mn 16l 12 Mn 16l 5.48 .
9 Mn 16l 13 Mn 16l 4.24 .
9 Mn 16l 14 Mn 16l 4.24 .
9 Mn 16l 15 Mn 16l 4.08 .
9 Mn 16l 16 Mn 16l 2.87 .
9 Mn 16l 17 Mn 4c 3.90 .
9 Mn 16l 18 Mn 4c 5.30 .
9 Mn 16l 19 Mn 4c 6.46 .
9 Mn 16l 20 Mn 4c 5.48 .
9 Mn 16l 21 B 8h 2.16 .
9 Mn 16l 22 B 8h 2.19 .
9 Mn 16l 23 B 8h 3.74 .
9 Mn 16l 24 B 8h 4.62 .
9 Mn 16l 25 B 8h 4.62 .
9 Mn 16l 26 B 8h 4.34 .
9 Mn 16l 27 B 8h 3.79 .
9 Mn 16l 28 B 8h 2.16 .
9 Mn 16l 29 P 4a 2.35 .
9 Mn 16l 30 P 4a 2.35 .
9 Mn 16l 31 P 4a 4.50 .
9 Mn 16l 32 P 4a 4.50 .
10 Mn 16l 11 Mn 16l 3.90 .
10 Mn 16l 12 Mn 16l 5.30 .
10 Mn 16l 13 Mn 16l 4.24 .
10 Mn 16l 14 Mn 16l 4.24 .
10 Mn 16l 15 Mn 16l 2.87 .
10 Mn 16l 16 Mn 16l 4.08 .
10 Mn 16l 17 Mn 4c 4.08 .
10 Mn 16l 18 Mn 4c 5.48 .
10 Mn 16l 19 Mn 4c 5.48 .
10 Mn 16l 20 Mn 4c 6.46 .
10 Mn 16l 21 B 8h 2.19 .
10 Mn 16l 22 B 8h 2.16 .
10 Mn 16l 23 B 8h 4.62 .
10 Mn 16l 24 B 8h 3.74 .
10 Mn 16l 25 B 8h 4.34 .
10 Mn 16l 26 B 8h 4.62 .
10 Mn 16l 27 B 8h 2.16 .
10 Mn 16l 28 B 8h 3.79 .
10 Mn 16l 29 P 4a 2.35 .
10 Mn 16l 30 P 4a 2.35 .
10 Mn 16l 31 P 4a 4.50 .
10 Mn 16l 32 P 4a 4.50 .
11 Mn 16l 12 Mn 16l 4.52 .
11 Mn 16l 13 Mn 16l 4.24 .
11 Mn 16l 14 Mn 16l 4.24 .
11 Mn 16l 15 Mn 16l 2.64 .
11 Mn 16l 16 Mn 16l 2.90 .
11 Mn 16l 17 Mn 4c 2.90 .
11 Mn 16l 18 Mn 4c 2.95 .
11 Mn 16l 19 Mn 4c 2.95 .
11 Mn 16l 20 Mn 4c 2.61 .
11 Mn 16l 21 B 8h 3.79 .
11 Mn 16l 22 B 8h 2.16 .
11 Mn 16l 23 B 8h 4.62 .
11 Mn 16l 24 B 8h 4.34 .
11 Mn 16l 25 B 8h 3.74 .
11 Mn 16l 26 B 8h 4.62 .
11 Mn 16l 27 B 8h 2.16 .
11 Mn 16l 28 B 8h 2.19 .
11 Mn 16l 29 P 4a 4.50 .
11 Mn 16l 30 P 4a 4.50 .
11 Mn 16l 31 P 4a 2.35 .
11 Mn 16l 32 P 4a 2.35 .
12 Mn 16l 13 Mn 16l 2.50 .
12 Mn 16l 14 Mn 16l 2.50 .
12 Mn 16l 15 Mn 16l 2.61 .
12 Mn 16l 16 Mn 16l 2.95 .
12 Mn 16l 17 Mn 4c 2.95 .
12 Mn 16l 18 Mn 4c 2.90 .
12 Mn 16l 19 Mn 4c 2.90 .
12 Mn 16l 20 Mn 4c 2.64 .
12 Mn 16l 21 B 8h 3.74 .
12 Mn 16l 22 B 8h 4.62 .
12 Mn 16l 23 B 8h 2.16 .
12 Mn 16l 24 B 8h 2.19 .
12 Mn 16l 25 B 8h 3.79 .
12 Mn 16l 26 B 8h 2.16 .
12 Mn 16l 27 B 8h 4.62 .
12 Mn 16l 28 B 8h 4.34 .
12 Mn 16l 29 P 4a 4.50 .
12 Mn 16l 30 P 4a 4.50 .
12 Mn 16l 31 P 4a 2.35 .
12 Mn 16l 32 P 4a 2.35 .
13 Mn 16l 14 Mn 16l 3.90 .
13 Mn 16l 15 Mn 16l 4.24 .
13 Mn 16l 16 Mn 16l 4.24 .
13 Mn 16l 17 Mn 4c 4.24 .
13 Mn 16l 18 Mn 4c 2.50 .
13 Mn 16l 19 Mn 4c 2.50 .
13 Mn 16l 20 Mn 4c 2.50 .
13 Mn 16l 21 B 8h 5.60 .
13 Mn 16l 22 B 8h 5.60 .
13 Mn 16l 23 B 8h 2.20 .
13 Mn 16l 24 B 8h 2.20 .
13 Mn 16l 25 B 8h 2.20 .
13 Mn 16l 26 B 8h 2.20 .
13 Mn 16l 27 B 8h 5.60 .
13 Mn 16l 28 B 8h 5.60 .
13 Mn 16l 29 P 4a 2.58 .
13 Mn 16l 30 P 4a 4.68 .
13 Mn 16l 31 P 4a 4.68 .
13 Mn 16l 32 P 4a 2.58 .
14 Mn 16l 15 Mn 16l 4.24 .
14 Mn 16l 16 Mn 16l 4.24 .
14 Mn 16l 17 Mn 4c 4.24 .
14 Mn 16l 18 Mn 4c 2.50 .
14 Mn 16l 19 Mn 4c 2.50 .
14 Mn 16l 20 Mn 4c 2.50 .
14 Mn 16l 21 B 8h 5.60 .
14 Mn 16l 22 B 8h 5.60 .
14 Mn 16l 23 B 8h 2.20 .
14 Mn 16l 24 B 8h 2.20 .
14 Mn 16l 25 B 8h 2.20 .
14 Mn 16l 26 B 8h 2.20 .
14 Mn 16l 27 B 8h 5.60 .
14 Mn 16l 28 B 8h 5.60 .
14 Mn 16l 29 P 4a 4.68 .
14 Mn 16l 30 P 4a 2.58 .
14 Mn 16l 31 P 4a 2.58 .
14 Mn 16l 32 P 4a 4.68 .
15 Mn 16l 16 Mn 16l 2.90 .
15 Mn 16l 17 Mn 4c 2.90 .
15 Mn 16l 18 Mn 4c 2.95 .
15 Mn 16l 19 Mn 4c 2.95 .
15 Mn 16l 20 Mn 4c 4.52 .
15 Mn 16l 21 B 8h 2.19 .
15 Mn 16l 22 B 8h 2.16 .
15 Mn 16l 23 B 8h 4.62 .
15 Mn 16l 24 B 8h 3.74 .
15 Mn 16l 25 B 8h 4.34 .
15 Mn 16l 26 B 8h 4.62 .
15 Mn 16l 27 B 8h 2.16 .
15 Mn 16l 28 B 8h 3.79 .
15 Mn 16l 29 P 4a 4.50 .
15 Mn 16l 30 P 4a 4.50 .
15 Mn 16l 31 P 4a 2.35 .
15 Mn 16l 32 P 4a 2.35 .
16 Mn 16l 17 Mn 4c 2.64 .
16 Mn 16l 18 Mn 4c 2.61 .
16 Mn 16l 19 Mn 4c 4.52 .
16 Mn 16l 20 Mn 4c 2.95 .
16 Mn 16l 21 B 8h 2.16 .
16 Mn 16l 22 B 8h 2.19 .
16 Mn 16l 23 B 8h 3.74 .
16 Mn 16l 24 B 8h 4.62 .
16 Mn 16l 25 B 8h 4.62 .
16 Mn 16l 26 B 8h 4.34 .
16 Mn 16l 27 B 8h 3.79 .
16 Mn 16l 28 B 8h 2.16 .
16 Mn 16l 29 P 4a 4.50 .
16 Mn 16l 30 P 4a 4.50 .
16 Mn 16l 31 P 4a 2.35 .
16 Mn 16l 32 P 4a 2.35 .
17 Mn 4c 18 Mn 4c 4.52 .
17 Mn 4c 19 Mn 4c 2.61 .
17 Mn 4c 20 Mn 4c 2.95 .
17 Mn 4c 21 B 8h 2.16 .
17 Mn 4c 22 B 8h 3.79 .
17 Mn 4c 23 B 8h 4.34 .
17 Mn 4c 24 B 8h 4.62 .
17 Mn 4c 25 B 8h 4.62 .
17 Mn 4c 26 B 8h 3.74 .
17 Mn 4c 27 B 8h 2.19 .
17 Mn 4c 28 B 8h 2.16 .
17 Mn 4c 29 P 4a 4.50 .
17 Mn 4c 30 P 4a 4.50 .
17 Mn 4c 31 P 4a 2.35 .
17 Mn 4c 32 P 4a 2.35 .
18 Mn 4c 19 Mn 4c 2.64 .
18 Mn 4c 20 Mn 4c 2.90 .
18 Mn 4c 21 B 8h 4.62 .
18 Mn 4c 22 B 8h 3.74 .
18 Mn 4c 23 B 8h 2.19 .
18 Mn 4c 24 B 8h 2.16 .
18 Mn 4c 25 B 8h 2.16 .
18 Mn 4c 26 B 8h 3.79 .
18 Mn 4c 27 B 8h 4.34 .
18 Mn 4c 28 B 8h 4.62 .
18 Mn 4c 29 P 4a 4.50 .
18 Mn 4c 30 P 4a 4.50 .
18 Mn 4c 31 P 4a 2.35 .
18 Mn 4c 32 P 4a 2.35 .
19 Mn 4c 20 Mn 4c 2.90 .
19 Mn 4c 21 B 8h 4.62 .
19 Mn 4c 22 B 8h 4.34 .
19 Mn 4c 23 B 8h 3.79 .
19 Mn 4c 24 B 8h 2.16 .
19 Mn 4c 25 B 8h 2.16 .
19 Mn 4c 26 B 8h 2.19 .
19 Mn 4c 27 B 8h 3.74 .
19 Mn 4c 28 B 8h 4.62 .
19 Mn 4c 29 P 4a 4.50 .
19 Mn 4c 30 P 4a 4.50 .
19 Mn 4c 31 P 4a 2.35 .
19 Mn 4c 32 P 4a 2.35 .
20 Mn 4c 21 B 8h 4.34 .
20 Mn 4c 22 B 8h 4.62 .
20 Mn 4c 23 B 8h 2.16 .
20 Mn 4c 24 B 8h 3.79 .
20 Mn 4c 25 B 8h 2.19 .
20 Mn 4c 26 B 8h 2.16 .
20 Mn 4c 27 B 8h 4.62 .
20 Mn 4c 28 B 8h 3.74 .
20 Mn 4c 29 P 4a 4.50 .
20 Mn 4c 30 P 4a 4.50 .
20 Mn 4c 31 P 4a 2.35 .
20 Mn 4c 32 P 4a 2.35 .
21 B 8h 22 B 8h 3.12 .
21 B 8h 23 B 8h 5.32 .
21 B 8h 24 B 8h 5.54 .
21 B 8h 25 B 8h 6.46 .
21 B 8h 26 B 8h 5.32 .
21 B 8h 27 B 8h 3.12 .
21 B 8h 28 B 8h 1.85 .
21 B 8h 29 P 4a 3.39 .
21 B 8h 30 P 4a 3.39 .
21 B 8h 31 P 4a 3.39 .
21 B 8h 32 P 4a 3.39 .
22 B 8h 23 B 8h 5.54 .
22 B 8h 24 B 8h 5.32 .
22 B 8h 25 B 8h 5.32 .
22 B 8h 26 B 8h 6.46 .
22 B 8h 27 B 8h 1.85 .
22 B 8h 28 B 8h 3.12 .
22 B 8h 29 P 4a 3.39 .
22 B 8h 30 P 4a 3.39 .
22 B 8h 31 P 4a 3.39 .
22 B 8h 32 P 4a 3.39 .
23 B 8h 24 B 8h 3.12 .
23 B 8h 25 B 8h 3.12 .
23 B 8h 26 B 8h 1.85 .
23 B 8h 27 B 8h 6.46 .
23 B 8h 28 B 8h 5.32 .
23 B 8h 29 P 4a 3.39 .
23 B 8h 30 P 4a 3.39 .
23 B 8h 31 P 4a 3.39 .
23 B 8h 32 P 4a 3.39 .
24 B 8h 25 B 8h 1.85 .
24 B 8h 26 B 8h 3.12 .
24 B 8h 27 B 8h 5.32 .
24 B 8h 28 B 8h 6.46 .
24 B 8h 29 P 4a 3.39 .
24 B 8h 30 P 4a 3.39 .
24 B 8h 31 P 4a 3.39 .
24 B 8h 32 P 4a 3.39 .
25 B 8h 26 B 8h 3.12 .
25 B 8h 27 B 8h 5.32 .
25 B 8h 28 B 8h 5.54 .
25 B 8h 29 P 4a 3.39 .
25 B 8h 30 P 4a 3.39 .
25 B 8h 31 P 4a 3.39 .
25 B 8h 32 P 4a 3.39 .
26 B 8h 27 B 8h 5.54 .
26 B 8h 28 B 8h 5.32 .
26 B 8h 29 P 4a 3.39 .
26 B 8h 30 P 4a 3.39 .
26 B 8h 31 P 4a 3.39 .
26 B 8h 32 P 4a 3.39 .
27 B 8h 28 B 8h 3.12 .
27 B 8h 29 P 4a 3.39 .
27 B 8h 30 P 4a 3.39 .
27 B 8h 31 P 4a 3.39 .
27 B 8h 32 P 4a 3.39 .
28 B 8h 29 P 4a 3.39 .
28 B 8h 30 P 4a 3.39 .
28 B 8h 31 P 4a 3.39 .
28 B 8h 32 P 4a 3.39 .
29 P 4a 30 P 4a 3.90 .
29 P 4a 31 P 4a 6.46 .
29 P 4a 32 P 4a 5.15 .
30 P 4a 31 P 4a 5.15 .
30 P 4a 32 P 4a 6.46 .
31 P 4a 32 P 4a 3.90 .
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-12633
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