Material:

Zr2Mn4P3

ID:

MMD-2834

Explore database:

Compounds with the same formula: Zr2Mn4P3 (1 entry found)
Compounds with the same elements: Zr-Mn-P (2 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

hexagonal

Space group number

189

Hermann-Mauguin

P-62m

Hall

P -6 -2

Point group

-6m2

Structure data:

Normalized formula

Zr2Mn4P3

The number of formula units per unit cell

4

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

10

Structure search

MP

Lattice parameters:

a (Å)

12.6353

b (Å)

12.6353

c (Å)

3.5850

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

495.665

Density (g/cm3)

6.635

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-872.8 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: Zr2Mn4P3

1 entry found

Compounds with the same elements: Zr-Mn-P

2 entries found

Binary compounds in Zr-Mn system

7 entries found

Binary compounds in Zr-P system

No entries found

Binary compounds in Mn-P system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

27.56 μB/cell

Averaged magnetic moment

0.77 μB/atom

Magnetic polarization, Js = μ0Ms

0.65 T (= 517.3 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 Zr 3g 0.000000 0.171650 0.500000 -0.02 . .
2 Zr 3g 0.828350 0.828350 0.500000 -0.02 . .
3 Zr 3g 0.171650 0.000000 0.500000 -0.02 . .
4 Zr 2c 0.666667 0.333333 0.000000 -0.02 . .
5 Zr 2c 0.333333 0.666667 0.000000 -0.02 . .
6 Zr 3f 0.000000 0.544410 0.000000 -0.04 . .
7 Zr 3f 0.455590 0.455590 0.000000 -0.04 . .
8 Zr 3f 0.544410 0.000000 0.000000 -0.04 . .
9 Mn 3g 0.000000 0.716191 0.500000 1.51 . .
10 Mn 3g 0.283809 0.283809 0.500000 1.51 . .
11 Mn 3g 0.716191 0.000000 0.500000 1.51 . .
12 Mn 6j 0.801613 0.174279 0.000000 1.72 . .
13 Mn 6j 0.825721 0.627334 0.000000 1.72 . .
14 Mn 6j 0.372666 0.198387 0.000000 1.72 . .
15 Mn 6j 0.174279 0.801613 0.000000 1.72 . .
16 Mn 6j 0.627334 0.825721 0.000000 1.72 . .
17 Mn 6j 0.198387 0.372666 0.000000 1.72 . .
18 Mn 6k 0.874504 0.342642 0.500000 1.80 . .
19 Mn 6k 0.657358 0.531861 0.500000 1.80 . .
20 Mn 6k 0.468139 0.125496 0.500000 1.80 . .
21 Mn 6k 0.342642 0.874504 0.500000 1.80 . .
22 Mn 6k 0.531861 0.657358 0.500000 1.80 . .
23 Mn 6k 0.125496 0.468139 0.500000 1.80 . .
24 Mn 1a 0.000000 0.000000 0.000000 0.06 . .
25 P 3f 0.000000 0.825967 0.000000 -0.03 . .
26 P 3f 0.174033 0.174033 0.000000 -0.03 . .
27 P 3f 0.825967 0.000000 0.000000 -0.03 . .
28 P 6k 0.679397 0.170463 0.500000 -0.03 . .
29 P 6k 0.829537 0.508934 0.500000 -0.03 . .
30 P 6k 0.491066 0.320603 0.500000 -0.03 . .
31 P 6k 0.170463 0.679397 0.500000 -0.03 . .
32 P 6k 0.508934 0.829537 0.500000 -0.03 . .
33 P 6k 0.320603 0.491066 0.500000 -0.03 . .
34 P 3f 0.000000 0.336594 0.000000 -0.03 . .
35 P 3f 0.663406 0.663406 0.000000 -0.03 . .
36 P 3f 0.336594 0.000000 0.000000 -0.03 . .
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 Zr 3g 2 Zr 3g 3.76 .
1 Zr 3g 3 Zr 3g 3.76 .
1 Zr 3g 4 Zr 2c 5.81 .
1 Zr 3g 5 Zr 2c 5.81 .
1 Zr 3g 6 Zr 3f 5.04 .
1 Zr 3g 7 Zr 3f 5.35 .
1 Zr 3g 8 Zr 3f 5.35 .
1 Zr 3g 9 Mn 3g 5.75 .
1 Zr 3g 10 Mn 3g 3.13 .
1 Zr 3g 11 Mn 3g 3.13 .
1 Zr 3g 12 Mn 6j 3.10 .
1 Zr 3g 13 Mn 6j 6.34 .
1 Zr 3g 14 Mn 6j 4.89 .
1 Zr 3g 15 Mn 6j 6.34 .
1 Zr 3g 16 Mn 6j 4.89 .
1 Zr 3g 17 Mn 6j 3.10 .
1 Zr 3g 18 Mn 6k 3.26 .
1 Zr 3g 19 Mn 6k 7.01 .
1 Zr 3g 20 Mn 6k 6.23 .
1 Zr 3g 21 Mn 6k 7.01 .
1 Zr 3g 22 Mn 6k 6.23 .
1 Zr 3g 23 Mn 6k 3.26 .
1 Zr 3g 24 Mn 1a 2.81 .
1 Zr 3g 25 P 3f 4.72 .
1 Zr 3g 26 P 3f 2.83 .
1 Zr 3g 27 P 3f 2.83 .
1 Zr 3g 28 P 6k 4.04 .
1 Zr 3g 29 P 6k 5.66 .
1 Zr 3g 30 P 6k 5.51 .
1 Zr 3g 31 P 6k 5.66 .
1 Zr 3g 32 P 6k 5.51 .
1 Zr 3g 33 P 6k 4.04 .
1 Zr 3g 34 P 3f 2.75 .
1 Zr 3g 35 P 3f 5.94 .
1 Zr 3g 36 P 3f 5.94 .
2 Zr 3g 3 Zr 3g 3.76 .
2 Zr 3g 4 Zr 2c 5.81 .
2 Zr 3g 5 Zr 2c 5.81 .
2 Zr 3g 6 Zr 3f 5.35 .
2 Zr 3g 7 Zr 3f 5.04 .
2 Zr 3g 8 Zr 3f 5.35 .
2 Zr 3g 9 Mn 3g 3.13 .
2 Zr 3g 10 Mn 3g 5.75 .
2 Zr 3g 11 Mn 3g 3.13 .
2 Zr 3g 12 Mn 6j 4.89 .
2 Zr 3g 13 Mn 6j 3.10 .
2 Zr 3g 14 Mn 6j 6.34 .
2 Zr 3g 15 Mn 6j 4.89 .
2 Zr 3g 16 Mn 6j 3.10 .
2 Zr 3g 17 Mn 6j 6.34 .
2 Zr 3g 18 Mn 6k 6.23 .
2 Zr 3g 19 Mn 6k 3.26 .
2 Zr 3g 20 Mn 6k 7.01 .
2 Zr 3g 21 Mn 6k 6.23 .
2 Zr 3g 22 Mn 6k 3.26 .
2 Zr 3g 23 Mn 6k 7.01 .
2 Zr 3g 24 Mn 1a 2.81 .
2 Zr 3g 25 P 3f 2.83 .
2 Zr 3g 26 P 3f 4.72 .
2 Zr 3g 27 P 3f 2.83 .
2 Zr 3g 28 P 6k 5.51 .
2 Zr 3g 29 P 6k 4.04 .
2 Zr 3g 30 P 6k 5.66 .
2 Zr 3g 31 P 6k 5.51 .
2 Zr 3g 32 P 6k 4.04 .
2 Zr 3g 33 P 6k 5.66 .
2 Zr 3g 34 P 3f 5.94 .
2 Zr 3g 35 P 3f 2.75 .
2 Zr 3g 36 P 3f 5.94 .
3 Zr 3g 4 Zr 2c 5.81 .
3 Zr 3g 5 Zr 2c 5.81 .
3 Zr 3g 6 Zr 3f 5.35 .
3 Zr 3g 7 Zr 3f 5.35 .
3 Zr 3g 8 Zr 3f 5.04 .
3 Zr 3g 9 Mn 3g 3.13 .
3 Zr 3g 10 Mn 3g 3.13 .
3 Zr 3g 11 Mn 3g 5.75 .
3 Zr 3g 12 Mn 6j 6.34 .
3 Zr 3g 13 Mn 6j 4.89 .
3 Zr 3g 14 Mn 6j 3.10 .
3 Zr 3g 15 Mn 6j 3.10 .
3 Zr 3g 16 Mn 6j 6.34 .
3 Zr 3g 17 Mn 6j 4.89 .
3 Zr 3g 18 Mn 6k 7.01 .
3 Zr 3g 19 Mn 6k 6.23 .
3 Zr 3g 20 Mn 6k 3.26 .
3 Zr 3g 21 Mn 6k 3.26 .
3 Zr 3g 22 Mn 6k 7.01 .
3 Zr 3g 23 Mn 6k 6.23 .
3 Zr 3g 24 Mn 1a 2.81 .
3 Zr 3g 25 P 3f 2.83 .
3 Zr 3g 26 P 3f 2.83 .
3 Zr 3g 27 P 3f 4.72 .
3 Zr 3g 28 P 6k 5.66 .
3 Zr 3g 29 P 6k 5.51 .
3 Zr 3g 30 P 6k 4.04 .
3 Zr 3g 31 P 6k 4.04 .
3 Zr 3g 32 P 6k 5.66 .
3 Zr 3g 33 P 6k 5.51 .
3 Zr 3g 34 P 3f 5.94 .
3 Zr 3g 35 P 3f 5.94 .
3 Zr 3g 36 P 3f 2.75 .
4 Zr 2c 5 Zr 2c 7.29 .
4 Zr 2c 6 Zr 3f 3.69 .
4 Zr 2c 7 Zr 3f 3.69 .
4 Zr 2c 8 Zr 3f 3.69 .
4 Zr 2c 9 Mn 3g 4.90 .
4 Zr 2c 10 Mn 3g 4.90 .
4 Zr 2c 11 Mn 3g 4.90 .
4 Zr 2c 12 Mn 6j 3.22 .
4 Zr 2c 13 Mn 6j 3.22 .
4 Zr 2c 14 Mn 6j 3.22 .
4 Zr 2c 15 Mn 6j 6.18 .
4 Zr 2c 16 Mn 6j 6.18 .
4 Zr 2c 17 Mn 6j 6.18 .
4 Zr 2c 18 Mn 6k 3.13 .
4 Zr 2c 19 Mn 6k 3.13 .
4 Zr 2c 20 Mn 6k 3.13 .
4 Zr 2c 21 Mn 6k 5.46 .
4 Zr 2c 22 Mn 6k 5.46 .
4 Zr 2c 23 Mn 6k 5.46 .
4 Zr 2c 24 Mn 1a 7.29 .
4 Zr 2c 25 P 3f 5.50 .
4 Zr 2c 26 P 3f 5.50 .
4 Zr 2c 27 P 3f 5.50 .
4 Zr 2c 28 P 6k 2.79 .
4 Zr 2c 29 P 6k 2.79 .
4 Zr 2c 30 P 6k 2.79 .
4 Zr 2c 31 P 6k 5.92 .
4 Zr 2c 32 P 6k 5.92 .
4 Zr 2c 33 P 6k 5.92 .
4 Zr 2c 34 P 3f 4.19 .
4 Zr 2c 35 P 3f 4.19 .
4 Zr 2c 36 P 3f 4.19 .
5 Zr 2c 6 Zr 3f 3.69 .
5 Zr 2c 7 Zr 3f 3.69 .
5 Zr 2c 8 Zr 3f 3.69 .
5 Zr 2c 9 Mn 3g 4.90 .
5 Zr 2c 10 Mn 3g 4.90 .
5 Zr 2c 11 Mn 3g 4.90 .
5 Zr 2c 12 Mn 6j 6.18 .
5 Zr 2c 13 Mn 6j 6.18 .
5 Zr 2c 14 Mn 6j 6.18 .
5 Zr 2c 15 Mn 6j 3.22 .
5 Zr 2c 16 Mn 6j 3.22 .
5 Zr 2c 17 Mn 6j 3.22 .
5 Zr 2c 18 Mn 6k 5.46 .
5 Zr 2c 19 Mn 6k 5.46 .
5 Zr 2c 20 Mn 6k 5.46 .
5 Zr 2c 21 Mn 6k 3.13 .
5 Zr 2c 22 Mn 6k 3.13 .
5 Zr 2c 23 Mn 6k 3.13 .
5 Zr 2c 24 Mn 1a 7.29 .
5 Zr 2c 25 P 3f 5.50 .
5 Zr 2c 26 P 3f 5.50 .
5 Zr 2c 27 P 3f 5.50 .
5 Zr 2c 28 P 6k 5.92 .
5 Zr 2c 29 P 6k 5.92 .
5 Zr 2c 30 P 6k 5.92 .
5 Zr 2c 31 P 6k 2.79 .
5 Zr 2c 32 P 6k 2.79 .
5 Zr 2c 33 P 6k 2.79 .
5 Zr 2c 34 P 3f 4.19 .
5 Zr 2c 35 P 3f 4.19 .
5 Zr 2c 36 P 3f 4.19 .
6 Zr 3f 7 Zr 3f 6.39 .
6 Zr 3f 8 Zr 3f 6.39 .
6 Zr 3f 9 Mn 3g 2.81 .
6 Zr 3f 10 Mn 3g 6.22 .
6 Zr 3f 11 Mn 3g 6.22 .
6 Zr 3f 12 Mn 6j 4.05 .
6 Zr 3f 13 Mn 6j 2.87 .
6 Zr 3f 14 Mn 6j 6.88 .
6 Zr 3f 15 Mn 6j 2.87 .
6 Zr 3f 16 Mn 6j 6.88 .
6 Zr 3f 17 Mn 6j 4.05 .
6 Zr 3f 18 Mn 6k 2.86 .
6 Zr 3f 19 Mn 6k 4.61 .
6 Zr 3f 20 Mn 6k 6.39 .
6 Zr 3f 21 Mn 6k 4.61 .
6 Zr 3f 22 Mn 6k 6.39 .
6 Zr 3f 23 Mn 6k 2.86 .
6 Zr 3f 24 Mn 1a 5.76 .
6 Zr 3f 25 P 3f 3.56 .
6 Zr 3f 26 P 3f 6.08 .
6 Zr 3f 27 P 3f 6.08 .
6 Zr 3f 28 P 6k 4.78 .
6 Zr 3f 29 P 6k 2.66 .
6 Zr 3f 30 P 6k 5.86 .
6 Zr 3f 31 P 6k 2.66 .
6 Zr 3f 32 P 6k 5.86 .
6 Zr 3f 33 P 6k 4.78 .
6 Zr 3f 34 P 3f 2.63 .
6 Zr 3f 35 P 3f 5.17 .
6 Zr 3f 36 P 3f 5.17 .
7 Zr 3f 8 Zr 3f 6.39 .
7 Zr 3f 9 Mn 3g 6.22 .
7 Zr 3f 10 Mn 3g 2.81 .
7 Zr 3f 11 Mn 3g 6.22 .
7 Zr 3f 12 Mn 6j 6.88 .
7 Zr 3f 13 Mn 6j 4.05 .
7 Zr 3f 14 Mn 6j 2.87 .
7 Zr 3f 15 Mn 6j 6.88 .
7 Zr 3f 16 Mn 6j 4.05 .
7 Zr 3f 17 Mn 6j 2.87 .
7 Zr 3f 18 Mn 6k 6.39 .
7 Zr 3f 19 Mn 6k 2.86 .
7 Zr 3f 20 Mn 6k 4.61 .
7 Zr 3f 21 Mn 6k 6.39 .
7 Zr 3f 22 Mn 6k 2.86 .
7 Zr 3f 23 Mn 6k 4.61 .
7 Zr 3f 24 Mn 1a 5.76 .
7 Zr 3f 25 P 3f 6.08 .
7 Zr 3f 26 P 3f 3.56 .
7 Zr 3f 27 P 3f 6.08 .
7 Zr 3f 28 P 6k 5.86 .
7 Zr 3f 29 P 6k 4.78 .
7 Zr 3f 30 P 6k 2.66 .
7 Zr 3f 31 P 6k 5.86 .
7 Zr 3f 32 P 6k 4.78 .
7 Zr 3f 33 P 6k 2.66 .
7 Zr 3f 34 P 3f 5.17 .
7 Zr 3f 35 P 3f 2.63 .
7 Zr 3f 36 P 3f 5.17 .
8 Zr 3f 9 Mn 3g 6.22 .
8 Zr 3f 10 Mn 3g 6.22 .
8 Zr 3f 11 Mn 3g 2.81 .
8 Zr 3f 12 Mn 6j 2.87 .
8 Zr 3f 13 Mn 6j 6.88 .
8 Zr 3f 14 Mn 6j 4.05 .
8 Zr 3f 15 Mn 6j 4.05 .
8 Zr 3f 16 Mn 6j 2.87 .
8 Zr 3f 17 Mn 6j 6.88 .
8 Zr 3f 18 Mn 6k 4.61 .
8 Zr 3f 19 Mn 6k 6.39 .
8 Zr 3f 20 Mn 6k 2.86 .
8 Zr 3f 21 Mn 6k 2.86 .
8 Zr 3f 22 Mn 6k 4.61 .
8 Zr 3f 23 Mn 6k 6.39 .
8 Zr 3f 24 Mn 1a 5.76 .
8 Zr 3f 25 P 3f 6.08 .
8 Zr 3f 26 P 3f 6.08 .
8 Zr 3f 27 P 3f 3.56 .
8 Zr 3f 28 P 6k 2.66 .
8 Zr 3f 29 P 6k 5.86 .
8 Zr 3f 30 P 6k 4.78 .
8 Zr 3f 31 P 6k 4.78 .
8 Zr 3f 32 P 6k 2.66 .
8 Zr 3f 33 P 6k 5.86 .
8 Zr 3f 34 P 3f 5.17 .
8 Zr 3f 35 P 3f 5.17 .
8 Zr 3f 36 P 3f 2.63 .
9 Mn 3g 10 Mn 3g 6.21 .
9 Mn 3g 11 Mn 3g 6.21 .
9 Mn 3g 12 Mn 6j 6.26 .
9 Mn 3g 13 Mn 6j 2.62 .
9 Mn 3g 14 Mn 6j 5.82 .
9 Mn 3g 15 Mn 6j 2.62 .
9 Mn 3g 16 Mn 6j 5.82 .
9 Mn 3g 17 Mn 6j 6.26 .
9 Mn 3g 18 Mn 6k 4.16 .
9 Mn 3g 19 Mn 6k 3.75 .
9 Mn 3g 20 Mn 6k 5.58 .
9 Mn 3g 21 Mn 6k 3.75 .
9 Mn 3g 22 Mn 6k 5.58 .
9 Mn 3g 23 Mn 6k 4.16 .
9 Mn 3g 24 Mn 1a 4.01 .
9 Mn 3g 25 P 3f 2.27 .
9 Mn 3g 26 P 3f 5.37 .
9 Mn 3g 27 P 3f 5.37 .
9 Mn 3g 28 P 6k 6.00 .
9 Mn 3g 29 P 6k 2.42 .
9 Mn 3g 30 P 6k 5.85 .
9 Mn 3g 31 P 6k 2.42 .
9 Mn 3g 32 P 6k 5.85 .
9 Mn 3g 33 P 6k 6.00 .
9 Mn 3g 34 P 3f 5.12 .
9 Mn 3g 35 P 3f 4.35 .
9 Mn 3g 36 P 3f 4.35 .
10 Mn 3g 11 Mn 3g 6.21 .
10 Mn 3g 12 Mn 6j 5.82 .
10 Mn 3g 13 Mn 6j 6.26 .
10 Mn 3g 14 Mn 6j 2.62 .
10 Mn 3g 15 Mn 6j 5.82 .
10 Mn 3g 16 Mn 6j 6.26 .
10 Mn 3g 17 Mn 6j 2.62 .
10 Mn 3g 18 Mn 6k 5.58 .
10 Mn 3g 19 Mn 6k 4.16 .
10 Mn 3g 20 Mn 6k 3.75 .
10 Mn 3g 21 Mn 6k 5.58 .
10 Mn 3g 22 Mn 6k 4.16 .
10 Mn 3g 23 Mn 6k 3.75 .
10 Mn 3g 24 Mn 1a 4.01 .
10 Mn 3g 25 P 3f 5.37 .
10 Mn 3g 26 P 3f 2.27 .
10 Mn 3g 27 P 3f 5.37 .
10 Mn 3g 28 P 6k 5.85 .
10 Mn 3g 29 P 6k 6.00 .
10 Mn 3g 30 P 6k 2.42 .
10 Mn 3g 31 P 6k 5.85 .
10 Mn 3g 32 P 6k 6.00 .
10 Mn 3g 33 P 6k 2.42 .
10 Mn 3g 34 P 3f 4.35 .
10 Mn 3g 35 P 3f 5.12 .
10 Mn 3g 36 P 3f 4.35 .
11 Mn 3g 12 Mn 6j 2.62 .
11 Mn 3g 13 Mn 6j 5.82 .
11 Mn 3g 14 Mn 6j 6.26 .
11 Mn 3g 15 Mn 6j 6.26 .
11 Mn 3g 16 Mn 6j 2.62 .
11 Mn 3g 17 Mn 6j 5.82 .
11 Mn 3g 18 Mn 6k 3.75 .
11 Mn 3g 19 Mn 6k 5.58 .
11 Mn 3g 20 Mn 6k 4.16 .
11 Mn 3g 21 Mn 6k 4.16 .
11 Mn 3g 22 Mn 6k 3.75 .
11 Mn 3g 23 Mn 6k 5.58 .
11 Mn 3g 24 Mn 1a 4.01 .
11 Mn 3g 25 P 3f 5.37 .
11 Mn 3g 26 P 3f 5.37 .
11 Mn 3g 27 P 3f 2.27 .
11 Mn 3g 28 P 6k 2.42 .
11 Mn 3g 29 P 6k 5.85 .
11 Mn 3g 30 P 6k 6.00 .
11 Mn 3g 31 P 6k 6.00 .
11 Mn 3g 32 P 6k 2.42 .
11 Mn 3g 33 P 6k 5.85 .
11 Mn 3g 34 P 3f 4.35 .
11 Mn 3g 35 P 3f 4.35 .
11 Mn 3g 36 P 3f 5.12 .
12 Mn 6j 13 Mn 6j 5.58 .
12 Mn 6j 14 Mn 6j 5.58 .
12 Mn 6j 15 Mn 6j 6.90 .
12 Mn 6j 16 Mn 6j 3.81 .
12 Mn 6j 17 Mn 6j 4.34 .
12 Mn 6j 18 Mn 6k 2.57 .
12 Mn 6j 19 Mn 6k 5.93 .
12 Mn 6j 20 Mn 6k 4.33 .
12 Mn 6j 21 Mn 6k 5.41 .
12 Mn 6j 22 Mn 6k 5.94 .
12 Mn 6j 23 Mn 6k 4.31 .
12 Mn 6j 24 Mn 1a 4.08 .
12 Mn 6j 25 P 3f 6.06 .
12 Mn 6j 26 P 3f 4.71 .
12 Mn 6j 27 P 3f 2.37 .
12 Mn 6j 28 P 6k 2.35 .
12 Mn 6j 29 P 6k 4.44 .
12 Mn 6j 30 P 6k 5.41 .
12 Mn 6j 31 P 6k 5.99 .
12 Mn 6j 32 P 6k 4.44 .
12 Mn 6j 33 P 6k 6.00 .
12 Mn 6j 34 P 3f 2.31 .
12 Mn 6j 35 P 3f 5.78 .
12 Mn 6j 36 P 3f 5.14 .
13 Mn 6j 14 Mn 6j 5.58 .
13 Mn 6j 15 Mn 6j 3.81 .
13 Mn 6j 16 Mn 6j 4.34 .
13 Mn 6j 17 Mn 6j 6.90 .
13 Mn 6j 18 Mn 6k 4.33 .
13 Mn 6j 19 Mn 6k 2.57 .
13 Mn 6j 20 Mn 6k 5.93 .
13 Mn 6j 21 Mn 6k 5.94 .
13 Mn 6j 22 Mn 6k 4.31 .
13 Mn 6j 23 Mn 6k 5.41 .
13 Mn 6j 24 Mn 1a 4.08 .
13 Mn 6j 25 P 3f 2.37 .
13 Mn 6j 26 P 3f 6.06 .
13 Mn 6j 27 P 3f 4.71 .
13 Mn 6j 28 P 6k 5.41 .
13 Mn 6j 29 P 6k 2.35 .
13 Mn 6j 30 P 6k 4.44 .
13 Mn 6j 31 P 6k 4.44 .
13 Mn 6j 32 P 6k 6.00 .
13 Mn 6j 33 P 6k 5.99 .
13 Mn 6j 34 P 3f 5.14 .
13 Mn 6j 35 P 3f 2.31 .
13 Mn 6j 36 P 3f 5.78 .
14 Mn 6j 15 Mn 6j 4.34 .
14 Mn 6j 16 Mn 6j 6.90 .
14 Mn 6j 17 Mn 6j 3.81 .
14 Mn 6j 18 Mn 6k 5.93 .
14 Mn 6j 19 Mn 6k 4.33 .
14 Mn 6j 20 Mn 6k 2.57 .
14 Mn 6j 21 Mn 6k 4.31 .
14 Mn 6j 22 Mn 6k 5.41 .
14 Mn 6j 23 Mn 6k 5.94 .
14 Mn 6j 24 Mn 1a 4.08 .
14 Mn 6j 25 P 3f 4.71 .
14 Mn 6j 26 P 3f 2.37 .
14 Mn 6j 27 P 3f 6.06 .
14 Mn 6j 28 P 6k 4.44 .
14 Mn 6j 29 P 6k 5.41 .
14 Mn 6j 30 P 6k 2.35 .
14 Mn 6j 31 P 6k 6.00 .
14 Mn 6j 32 P 6k 5.99 .
14 Mn 6j 33 P 6k 4.44 .
14 Mn 6j 34 P 3f 5.78 .
14 Mn 6j 35 P 3f 5.14 .
14 Mn 6j 36 P 3f 2.31 .
15 Mn 6j 16 Mn 6j 5.58 .
15 Mn 6j 17 Mn 6j 5.58 .
15 Mn 6j 18 Mn 6k 5.41 .
15 Mn 6j 19 Mn 6k 5.94 .
15 Mn 6j 20 Mn 6k 4.31 .
15 Mn 6j 21 Mn 6k 2.57 .
15 Mn 6j 22 Mn 6k 5.93 .
15 Mn 6j 23 Mn 6k 4.33 .
15 Mn 6j 24 Mn 1a 4.08 .
15 Mn 6j 25 P 3f 2.37 .
15 Mn 6j 26 P 3f 4.71 .
15 Mn 6j 27 P 3f 6.06 .
15 Mn 6j 28 P 6k 5.99 .
15 Mn 6j 29 P 6k 4.44 .
15 Mn 6j 30 P 6k 6.00 .
15 Mn 6j 31 P 6k 2.35 .
15 Mn 6j 32 P 6k 4.44 .
15 Mn 6j 33 P 6k 5.41 .
15 Mn 6j 34 P 3f 5.14 .
15 Mn 6j 35 P 3f 5.78 .
15 Mn 6j 36 P 3f 2.31 .
16 Mn 6j 17 Mn 6j 5.58 .
16 Mn 6j 18 Mn 6k 5.94 .
16 Mn 6j 19 Mn 6k 4.31 .
16 Mn 6j 20 Mn 6k 5.41 .
16 Mn 6j 21 Mn 6k 4.33 .
16 Mn 6j 22 Mn 6k 2.57 .
16 Mn 6j 23 Mn 6k 5.93 .
16 Mn 6j 24 Mn 1a 4.08 .
16 Mn 6j 25 P 3f 4.71 .
16 Mn 6j 26 P 3f 6.06 .
16 Mn 6j 27 P 3f 2.37 .
16 Mn 6j 28 P 6k 4.44 .
16 Mn 6j 29 P 6k 6.00 .
16 Mn 6j 30 P 6k 5.99 .
16 Mn 6j 31 P 6k 5.41 .
16 Mn 6j 32 P 6k 2.35 .
16 Mn 6j 33 P 6k 4.44 .
16 Mn 6j 34 P 3f 5.78 .
16 Mn 6j 35 P 3f 2.31 .
16 Mn 6j 36 P 3f 5.14 .
17 Mn 6j 18 Mn 6k 4.31 .
17 Mn 6j 19 Mn 6k 5.41 .
17 Mn 6j 20 Mn 6k 5.94 .
17 Mn 6j 21 Mn 6k 5.93 .
17 Mn 6j 22 Mn 6k 4.33 .
17 Mn 6j 23 Mn 6k 2.57 .
17 Mn 6j 24 Mn 1a 4.08 .
17 Mn 6j 25 P 3f 6.06 .
17 Mn 6j 26 P 3f 2.37 .
17 Mn 6j 27 P 3f 4.71 .
17 Mn 6j 28 P 6k 6.00 .
17 Mn 6j 29 P 6k 5.99 .
17 Mn 6j 30 P 6k 4.44 .
17 Mn 6j 31 P 6k 4.44 .
17 Mn 6j 32 P 6k 5.41 .
17 Mn 6j 33 P 6k 2.35 .
17 Mn 6j 34 P 3f 2.31 .
17 Mn 6j 35 P 3f 5.14 .
17 Mn 6j 36 P 3f 5.78 .
18 Mn 6k 19 Mn 6k 4.45 .
18 Mn 6k 20 Mn 6k 4.45 .
18 Mn 6k 21 Mn 6k 6.36 .
18 Mn 6k 22 Mn 6k 7.20 .
18 Mn 6k 23 Mn 6k 2.75 .
18 Mn 6k 24 Mn 1a 5.60 .
18 Mn 6k 25 P 3f 5.77 .
18 Mn 6k 26 P 3f 5.49 .
18 Mn 6k 27 P 3f 4.44 .
18 Mn 6k 28 P 6k 2.33 .
18 Mn 6k 29 P 6k 2.44 .
18 Mn 6k 30 P 6k 4.71 .
18 Mn 6k 31 P 6k 4.02 .
18 Mn 6k 32 P 6k 5.78 .
18 Mn 6k 33 P 6k 4.97 .
18 Mn 6k 34 P 3f 2.42 .
18 Mn 6k 35 P 3f 6.13 .
18 Mn 6k 36 P 3f 6.22 .
19 Mn 6k 20 Mn 6k 4.45 .
19 Mn 6k 21 Mn 6k 7.20 .
19 Mn 6k 22 Mn 6k 2.75 .
19 Mn 6k 23 Mn 6k 6.36 .
19 Mn 6k 24 Mn 1a 5.60 .
19 Mn 6k 25 P 3f 4.44 .
19 Mn 6k 26 P 3f 5.77 .
19 Mn 6k 27 P 3f 5.49 .
19 Mn 6k 28 P 6k 4.71 .
19 Mn 6k 29 P 6k 2.33 .
19 Mn 6k 30 P 6k 2.44 .
19 Mn 6k 31 P 6k 5.78 .
19 Mn 6k 32 P 6k 4.97 .
19 Mn 6k 33 P 6k 4.02 .
19 Mn 6k 34 P 3f 6.22 .
19 Mn 6k 35 P 3f 2.42 .
19 Mn 6k 36 P 3f 6.13 .
20 Mn 6k 21 Mn 6k 2.75 .
20 Mn 6k 22 Mn 6k 6.36 .
20 Mn 6k 23 Mn 6k 7.20 .
20 Mn 6k 24 Mn 1a 5.60 .
20 Mn 6k 25 P 3f 5.49 .
20 Mn 6k 26 P 3f 4.44 .
20 Mn 6k 27 P 3f 5.77 .
20 Mn 6k 28 P 6k 2.44 .
20 Mn 6k 29 P 6k 4.71 .
20 Mn 6k 30 P 6k 2.33 .
20 Mn 6k 31 P 6k 4.97 .
20 Mn 6k 32 P 6k 4.02 .
20 Mn 6k 33 P 6k 5.78 .
20 Mn 6k 34 P 3f 6.13 .
20 Mn 6k 35 P 3f 6.22 .
20 Mn 6k 36 P 3f 2.42 .
21 Mn 6k 22 Mn 6k 4.45 .
21 Mn 6k 23 Mn 6k 4.45 .
21 Mn 6k 24 Mn 1a 5.60 .
21 Mn 6k 25 P 3f 4.44 .
21 Mn 6k 26 P 3f 5.49 .
21 Mn 6k 27 P 3f 5.77 .
21 Mn 6k 28 P 6k 4.02 .
21 Mn 6k 29 P 6k 5.78 .
21 Mn 6k 30 P 6k 4.97 .
21 Mn 6k 31 P 6k 2.33 .
21 Mn 6k 32 P 6k 2.44 .
21 Mn 6k 33 P 6k 4.71 .
21 Mn 6k 34 P 3f 6.22 .
21 Mn 6k 35 P 3f 6.13 .
21 Mn 6k 36 P 3f 2.42 .
22 Mn 6k 23 Mn 6k 4.45 .
22 Mn 6k 24 Mn 1a 5.60 .
22 Mn 6k 25 P 3f 5.49 .
22 Mn 6k 26 P 3f 5.77 .
22 Mn 6k 27 P 3f 4.44 .
22 Mn 6k 28 P 6k 5.78 .
22 Mn 6k 29 P 6k 4.97 .
22 Mn 6k 30 P 6k 4.02 .
22 Mn 6k 31 P 6k 4.71 .
22 Mn 6k 32 P 6k 2.33 .
22 Mn 6k 33 P 6k 2.44 .
22 Mn 6k 34 P 3f 6.13 .
22 Mn 6k 35 P 3f 2.42 .
22 Mn 6k 36 P 3f 6.22 .
23 Mn 6k 24 Mn 1a 5.60 .
23 Mn 6k 25 P 3f 5.77 .
23 Mn 6k 26 P 3f 4.44 .
23 Mn 6k 27 P 3f 5.49 .
23 Mn 6k 28 P 6k 4.97 .
23 Mn 6k 29 P 6k 4.02 .
23 Mn 6k 30 P 6k 5.78 .
23 Mn 6k 31 P 6k 2.44 .
23 Mn 6k 32 P 6k 4.71 .
23 Mn 6k 33 P 6k 2.33 .
23 Mn 6k 34 P 3f 2.42 .
23 Mn 6k 35 P 3f 6.22 .
23 Mn 6k 36 P 3f 6.13 .
24 Mn 1a 25 P 3f 2.20 .
24 Mn 1a 26 P 3f 2.20 .
24 Mn 1a 27 P 3f 2.20 .
24 Mn 1a 28 P 6k 5.74 .
24 Mn 1a 29 P 6k 5.74 .
24 Mn 1a 30 P 6k 5.74 .
24 Mn 1a 31 P 6k 5.74 .
24 Mn 1a 32 P 6k 5.74 .
24 Mn 1a 33 P 6k 5.74 .
24 Mn 1a 34 P 3f 4.25 .
24 Mn 1a 35 P 3f 4.25 .
24 Mn 1a 36 P 3f 4.25 .
25 P 3f 26 P 3f 3.81 .
25 P 3f 27 P 3f 3.81 .
25 P 3f 28 P 6k 7.39 .
25 P 3f 29 P 6k 3.91 .
25 P 3f 30 P 6k 6.48 .
25 P 3f 31 P 6k 3.91 .
25 P 3f 32 P 6k 6.48 .
25 P 3f 33 P 6k 7.39 .
25 P 3f 34 P 3f 6.18 .
25 P 3f 35 P 3f 3.68 .
25 P 3f 36 P 3f 3.68 .
26 P 3f 27 P 3f 3.81 .
26 P 3f 28 P 6k 6.48 .
26 P 3f 29 P 6k 7.39 .
26 P 3f 30 P 6k 3.91 .
26 P 3f 31 P 6k 6.48 .
26 P 3f 32 P 6k 7.39 .
26 P 3f 33 P 6k 3.91 .
26 P 3f 34 P 3f 3.68 .
26 P 3f 35 P 3f 6.18 .
26 P 3f 36 P 3f 3.68 .
27 P 3f 28 P 6k 3.91 .
27 P 3f 29 P 6k 6.48 .
27 P 3f 30 P 6k 7.39 .
27 P 3f 31 P 6k 7.39 .
27 P 3f 32 P 6k 3.91 .
27 P 3f 33 P 6k 6.48 .
27 P 3f 34 P 3f 3.68 .
27 P 3f 35 P 3f 3.68 .
27 P 3f 36 P 3f 6.18 .
28 P 6k 29 P 6k 3.71 .
28 P 6k 30 P 6k 3.71 .
28 P 6k 31 P 6k 6.32 .
28 P 6k 32 P 6k 3.73 .
28 P 6k 33 P 6k 7.02 .
28 P 6k 34 P 3f 3.94 .
28 P 6k 35 P 3f 6.56 .
28 P 6k 36 P 3f 4.16 .
29 P 6k 30 P 6k 3.71 .
29 P 6k 31 P 6k 3.73 .
29 P 6k 32 P 6k 7.02 .
29 P 6k 33 P 6k 6.32 .
29 P 6k 34 P 3f 4.16 .
29 P 6k 35 P 3f 3.94 .
29 P 6k 36 P 3f 6.56 .
30 P 6k 31 P 6k 7.02 .
30 P 6k 32 P 6k 6.32 .
30 P 6k 33 P 6k 3.73 .
30 P 6k 34 P 3f 6.56 .
30 P 6k 35 P 3f 4.16 .
30 P 6k 36 P 3f 3.94 .
31 P 6k 32 P 6k 3.71 .
31 P 6k 33 P 6k 3.71 .
31 P 6k 34 P 3f 4.16 .
31 P 6k 35 P 3f 6.56 .
31 P 6k 36 P 3f 3.94 .
32 P 6k 33 P 6k 3.71 .
32 P 6k 34 P 3f 6.56 .
32 P 6k 35 P 3f 3.94 .
32 P 6k 36 P 3f 4.16 .
33 P 6k 34 P 3f 3.94 .
33 P 6k 35 P 3f 4.16 .
33 P 6k 36 P 3f 6.56 .
34 P 3f 35 P 3f 7.26 .
34 P 3f 36 P 3f 7.26 .
35 P 3f 36 P 3f 7.26 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1196264
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: