Material:

Mn23As16

ID:

MMD-951

Explore database:

Compounds with the same formula: Mn23As16 (1 entry found)
Compounds with the same elements: Mn-As (10 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

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

Structure data:

Normalized formula

Mn23As16

The number of formula units per unit cell

1

The total number of atoms per unit cell

39

The number of inequivalent sites per unit cell

39

Structure search

MP

Lattice parameters:

a (Å)

6.7190

b (Å)

7.0145

c (Å)

12.8538

α (deg.)

97.844

β (deg.)

97.720

γ (deg.)

104.929

Volume (Å3)

570.718

Density (g/cm3)

7.164

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-111.3 meV/atom

Formation energy above hull

83.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Mn23As16

1 entry found

Compounds with the same elements: Mn-As

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

57.68 μB/cell

Averaged magnetic moment

1.48 μB/atom

Magnetic polarization, Js = μ0Ms

1.18 T (= 939.0 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 1a 0.135546 0.932937 0.596902 2.36 . .
2 Mn 1a 0.130088 0.432237 0.592632 2.32 . .
3 Mn 1a 0.870520 0.068122 0.407817 2.23 . .
4 Mn 1a 0.870243 0.568289 0.408768 2.23 . .
5 Mn 1a 0.141381 0.227250 0.767061 2.51 . .
6 Mn 1a 0.138740 0.726510 0.767080 2.43 . .
7 Mn 1a 0.854877 0.769645 0.232217 2.72 . .
8 Mn 1a 0.853969 0.272957 0.230759 2.74 . .
9 Mn 1a 0.788604 0.877800 0.719984 2.57 . .
10 Mn 1a 0.790964 0.379374 0.720045 2.58 . .
11 Mn 1a 0.223916 0.125793 0.282690 2.57 . .
12 Mn 1a 0.222734 0.626149 0.283244 2.53 . .
13 Mn 1a 0.495462 0.001450 0.510296 2.89 . .
14 Mn 1a 0.496864 0.498390 0.503579 2.87 . .
15 Mn 1a 0.570769 0.381032 0.902478 2.66 . .
16 Mn 1a 0.569822 0.855805 0.904185 2.68 . .
17 Mn 1a 0.422011 0.626682 0.082535 2.49 . .
18 Mn 1a 0.424740 0.129211 0.087529 2.47 . .
19 Mn 1a 0.004361 0.501822 0.999539 2.98 . .
20 Mn 1a 0.002613 0.999895 0.998858 2.99 . .
21 Mn 1a 0.475835 0.057154 0.752408 0.99 . .
22 Mn 1a 0.523186 0.443590 0.245780 1.87 . .
23 Mn 1a 0.523829 0.940004 0.244967 1.89 . .
24 As 1a 0.130022 0.882828 0.405659 -0.10 . .
25 As 1a 0.127068 0.381962 0.403077 -0.10 . .
26 As 1a 0.870744 0.116879 0.596423 -0.10 . .
27 As 1a 0.868531 0.618602 0.596988 -0.10 . .
28 As 1a 0.596866 0.743553 0.375556 -0.08 . .
29 As 1a 0.596953 0.241147 0.374692 -0.08 . .
30 As 1a 0.408409 0.273417 0.636776 -0.09 . .
31 As 1a 0.407292 0.748854 0.637566 -0.09 . .
32 As 1a 0.825377 0.172707 0.864468 -0.08 . .
33 As 1a 0.826653 0.671972 0.863596 -0.09 . .
34 As 1a 0.174521 0.826138 0.133709 -0.09 . .
35 As 1a 0.175000 0.329076 0.133956 -0.08 . .
36 As 1a 0.297185 0.048085 0.898402 -0.10 . .
37 As 1a 0.290266 0.546273 0.891340 -0.11 . .
38 As 1a 0.704158 0.949100 0.096757 -0.11 . .
39 As 1a 0.701304 0.451702 0.095824 -0.11 . .
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 1a 2 Mn 1a 3.50 .
1 Mn 1a 3 Mn 1a 3.21 .
1 Mn 1a 4 Mn 1a 3.22 .
1 Mn 1a 5 Mn 1a 2.78 .
1 Mn 1a 6 Mn 1a 2.78 .
1 Mn 1a 7 Mn 1a 4.68 .
1 Mn 1a 8 Mn 1a 5.86 .
1 Mn 1a 9 Mn 1a 2.96 .
1 Mn 1a 10 Mn 1a 4.58 .
1 Mn 1a 11 Mn 1a 4.50 .
1 Mn 1a 12 Mn 1a 4.49 .
1 Mn 1a 13 Mn 1a 2.75 .
1 Mn 1a 14 Mn 1a 4.47 .
1 Mn 1a 15 Mn 1a 4.76 .
1 Mn 1a 16 Mn 1a 4.77 .
1 Mn 1a 17 Mn 1a 7.06 .
1 Mn 1a 18 Mn 1a 6.20 .
1 Mn 1a 19 Mn 1a 6.39 .
1 Mn 1a 20 Mn 1a 5.34 .
1 Mn 1a 21 Mn 1a 2.69 .
1 Mn 1a 22 Mn 1a 5.71 .
1 Mn 1a 23 Mn 1a 5.52 .
1 Mn 1a 24 As 1a 2.43 .
1 Mn 1a 25 As 1a 4.28 .
1 Mn 1a 26 As 1a 2.45 .
1 Mn 1a 27 As 1a 2.46 .
1 Mn 1a 28 As 1a 4.08 .
1 Mn 1a 29 As 1a 4.80 .
1 Mn 1a 30 As 1a 2.55 .
1 Mn 1a 31 As 1a 2.53 .
1 Mn 1a 32 As 1a 4.60 .
1 Mn 1a 33 As 1a 4.59 .
1 Mn 1a 34 As 1a 5.95 .
1 Mn 1a 35 As 1a 6.90 .
1 Mn 1a 36 As 1a 3.80 .
1 Mn 1a 37 As 1a 5.09 .
1 Mn 1a 38 As 1a 6.72 .
1 Mn 1a 39 As 1a 6.73 .
2 Mn 1a 3 Mn 1a 3.18 .
2 Mn 1a 4 Mn 1a 3.15 .
2 Mn 1a 5 Mn 1a 2.83 .
2 Mn 1a 6 Mn 1a 2.82 .
2 Mn 1a 7 Mn 1a 5.78 .
2 Mn 1a 8 Mn 1a 4.64 .
2 Mn 1a 9 Mn 1a 4.58 .
2 Mn 1a 10 Mn 1a 2.96 .
2 Mn 1a 11 Mn 1a 4.46 .
2 Mn 1a 12 Mn 1a 4.44 .
2 Mn 1a 13 Mn 1a 4.44 .
2 Mn 1a 14 Mn 1a 2.81 .
2 Mn 1a 15 Mn 1a 4.75 .
2 Mn 1a 16 Mn 1a 4.76 .
2 Mn 1a 17 Mn 1a 6.19 .
2 Mn 1a 18 Mn 1a 7.17 .
2 Mn 1a 19 Mn 1a 5.39 .
2 Mn 1a 20 Mn 1a 6.41 .
2 Mn 1a 21 Mn 1a 4.45 .
2 Mn 1a 22 Mn 1a 5.48 .
2 Mn 1a 23 Mn 1a 5.67 .
2 Mn 1a 24 As 1a 4.22 .
2 Mn 1a 25 As 1a 2.41 .
2 Mn 1a 26 As 1a 2.45 .
2 Mn 1a 27 As 1a 2.45 .
2 Mn 1a 28 As 1a 4.78 .
2 Mn 1a 29 As 1a 4.03 .
2 Mn 1a 30 As 1a 2.45 .
2 Mn 1a 31 As 1a 2.44 .
2 Mn 1a 32 As 1a 4.63 .
2 Mn 1a 33 As 1a 4.60 .
2 Mn 1a 34 As 1a 6.86 .
2 Mn 1a 35 As 1a 5.90 .
2 Mn 1a 36 As 1a 5.20 .
2 Mn 1a 37 As 1a 3.76 .
2 Mn 1a 38 As 1a 6.67 .
2 Mn 1a 39 As 1a 6.68 .
3 Mn 1a 4 Mn 1a 3.51 .
3 Mn 1a 5 Mn 1a 4.60 .
3 Mn 1a 6 Mn 1a 5.77 .
3 Mn 1a 7 Mn 1a 2.83 .
3 Mn 1a 8 Mn 1a 2.86 .
3 Mn 1a 9 Mn 1a 4.46 .
3 Mn 1a 10 Mn 1a 4.47 .
3 Mn 1a 11 Mn 1a 3.02 .
3 Mn 1a 12 Mn 1a 4.58 .
3 Mn 1a 13 Mn 1a 2.96 .
3 Mn 1a 14 Mn 1a 4.40 .
3 Mn 1a 15 Mn 1a 7.09 .
3 Mn 1a 16 Mn 1a 6.36 .
3 Mn 1a 17 Mn 1a 4.94 .
3 Mn 1a 18 Mn 1a 4.89 .
3 Mn 1a 19 Mn 1a 6.45 .
3 Mn 1a 20 Mn 1a 5.43 .
3 Mn 1a 21 Mn 1a 5.46 .
3 Mn 1a 22 Mn 1a 4.46 .
3 Mn 1a 23 Mn 1a 2.78 .
3 Mn 1a 24 As 1a 2.43 .
3 Mn 1a 25 As 1a 2.44 .
3 Mn 1a 26 As 1a 2.40 .
3 Mn 1a 27 As 1a 4.23 .
3 Mn 1a 28 As 1a 2.47 .
3 Mn 1a 29 As 1a 2.47 .
3 Mn 1a 30 As 1a 4.14 .
3 Mn 1a 31 As 1a 4.91 .
3 Mn 1a 32 As 1a 5.87 .
3 Mn 1a 33 As 1a 6.83 .
3 Mn 1a 34 As 1a 4.64 .
3 Mn 1a 35 As 1a 4.66 .
3 Mn 1a 36 As 1a 6.60 .
3 Mn 1a 37 As 1a 6.52 .
3 Mn 1a 38 As 1a 3.92 .
3 Mn 1a 39 As 1a 5.25 .
4 Mn 1a 5 Mn 1a 5.77 .
4 Mn 1a 6 Mn 1a 4.59 .
4 Mn 1a 7 Mn 1a 2.84 .
4 Mn 1a 8 Mn 1a 2.84 .
4 Mn 1a 9 Mn 1a 4.46 .
4 Mn 1a 10 Mn 1a 4.44 .
4 Mn 1a 11 Mn 1a 4.57 .
4 Mn 1a 12 Mn 1a 3.01 .
4 Mn 1a 13 Mn 1a 4.41 .
4 Mn 1a 14 Mn 1a 2.89 .
4 Mn 1a 15 Mn 1a 6.40 .
4 Mn 1a 16 Mn 1a 7.09 .
4 Mn 1a 17 Mn 1a 4.95 .
4 Mn 1a 18 Mn 1a 4.89 .
4 Mn 1a 19 Mn 1a 5.43 .
4 Mn 1a 20 Mn 1a 6.47 .
4 Mn 1a 21 Mn 1a 5.63 .
4 Mn 1a 22 Mn 1a 2.78 .
4 Mn 1a 23 Mn 1a 4.47 .
4 Mn 1a 24 As 1a 2.44 .
4 Mn 1a 25 As 1a 2.42 .
4 Mn 1a 26 As 1a 4.23 .
4 Mn 1a 27 As 1a 2.40 .
4 Mn 1a 28 As 1a 2.48 .
4 Mn 1a 29 As 1a 2.48 .
4 Mn 1a 30 As 1a 4.83 .
4 Mn 1a 31 As 1a 4.13 .
4 Mn 1a 32 As 1a 6.82 .
4 Mn 1a 33 As 1a 5.85 .
4 Mn 1a 34 As 1a 4.66 .
4 Mn 1a 35 As 1a 4.65 .
4 Mn 1a 36 As 1a 6.60 .
4 Mn 1a 37 As 1a 6.50 .
4 Mn 1a 38 As 1a 5.27 .
4 Mn 1a 39 As 1a 3.94 .
5 Mn 1a 6 Mn 1a 3.51 .
5 Mn 1a 7 Mn 1a 6.96 .
5 Mn 1a 8 Mn 1a 6.50 .
5 Mn 1a 9 Mn 1a 2.87 .
5 Mn 1a 10 Mn 1a 2.85 .
5 Mn 1a 11 Mn 1a 6.28 .
5 Mn 1a 12 Mn 1a 6.73 .
5 Mn 1a 13 Mn 1a 4.66 .
5 Mn 1a 14 Mn 1a 4.73 .
5 Mn 1a 15 Mn 1a 3.01 .
5 Mn 1a 16 Mn 1a 4.56 .
5 Mn 1a 17 Mn 1a 4.47 .
5 Mn 1a 18 Mn 1a 4.52 .
5 Mn 1a 19 Mn 1a 3.68 .
5 Mn 1a 20 Mn 1a 3.68 .
5 Mn 1a 21 Mn 1a 2.82 .
5 Mn 1a 22 Mn 1a 6.16 .
5 Mn 1a 23 Mn 1a 7.08 .
5 Mn 1a 24 As 1a 4.92 .
5 Mn 1a 25 As 1a 4.94 .
5 Mn 1a 26 As 1a 2.54 .
5 Mn 1a 27 As 1a 4.33 .
5 Mn 1a 28 As 1a 5.85 .
5 Mn 1a 29 As 1a 5.85 .
5 Mn 1a 30 As 1a 2.60 .
5 Mn 1a 31 As 1a 4.29 .
5 Mn 1a 32 As 1a 2.58 .
5 Mn 1a 33 As 1a 4.33 .
5 Mn 1a 34 As 1a 5.81 .
5 Mn 1a 35 As 1a 4.64 .
5 Mn 1a 36 As 1a 2.51 .
5 Mn 1a 37 As 1a 2.45 .
5 Mn 1a 38 As 1a 5.75 .
5 Mn 1a 39 As 1a 5.03 .
6 Mn 1a 7 Mn 1a 6.51 .
6 Mn 1a 8 Mn 1a 6.97 .
6 Mn 1a 9 Mn 1a 2.85 .
6 Mn 1a 10 Mn 1a 2.84 .
6 Mn 1a 11 Mn 1a 6.72 .
6 Mn 1a 12 Mn 1a 6.28 .
6 Mn 1a 13 Mn 1a 4.67 .
6 Mn 1a 14 Mn 1a 4.75 .
6 Mn 1a 15 Mn 1a 4.55 .
6 Mn 1a 16 Mn 1a 3.03 .
6 Mn 1a 17 Mn 1a 4.47 .
6 Mn 1a 18 Mn 1a 4.53 .
6 Mn 1a 19 Mn 1a 3.67 .
6 Mn 1a 20 Mn 1a 3.67 .
6 Mn 1a 21 Mn 1a 2.84 .
6 Mn 1a 22 Mn 1a 7.08 .
6 Mn 1a 23 Mn 1a 6.16 .
6 Mn 1a 24 As 1a 4.91 .
6 Mn 1a 25 As 1a 4.95 .
6 Mn 1a 26 As 1a 4.32 .
6 Mn 1a 27 As 1a 2.53 .
6 Mn 1a 28 As 1a 5.84 .
6 Mn 1a 29 As 1a 5.85 .
6 Mn 1a 30 As 1a 4.30 .
6 Mn 1a 31 As 1a 2.60 .
6 Mn 1a 32 As 1a 4.34 .
6 Mn 1a 33 As 1a 2.55 .
6 Mn 1a 34 As 1a 4.63 .
6 Mn 1a 35 As 1a 5.81 .
6 Mn 1a 36 As 1a 2.51 .
6 Mn 1a 37 As 1a 2.44 .
6 Mn 1a 38 As 1a 5.06 .
6 Mn 1a 39 As 1a 5.73 .
7 Mn 1a 8 Mn 1a 3.48 .
7 Mn 1a 9 Mn 1a 6.30 .
7 Mn 1a 10 Mn 1a 6.69 .
7 Mn 1a 11 Mn 1a 2.96 .
7 Mn 1a 12 Mn 1a 2.93 .
7 Mn 1a 13 Mn 1a 4.90 .
7 Mn 1a 14 Mn 1a 4.82 .
7 Mn 1a 15 Mn 1a 4.59 .
7 Mn 1a 16 Mn 1a 4.58 .
7 Mn 1a 17 Mn 1a 3.10 .
7 Mn 1a 18 Mn 1a 4.65 .
7 Mn 1a 19 Mn 1a 3.71 .
7 Mn 1a 20 Mn 1a 3.73 .
7 Mn 1a 21 Mn 1a 7.09 .
7 Mn 1a 22 Mn 1a 2.80 .
7 Mn 1a 23 Mn 1a 2.80 .
7 Mn 1a 24 As 1a 2.58 .
7 Mn 1a 25 As 1a 4.32 .
7 Mn 1a 26 As 1a 4.95 .
7 Mn 1a 27 As 1a 4.94 .
7 Mn 1a 28 As 1a 2.69 .
7 Mn 1a 29 As 1a 4.41 .
7 Mn 1a 30 As 1a 6.03 .
7 Mn 1a 31 As 1a 6.02 .
7 Mn 1a 32 As 1a 5.82 .
7 Mn 1a 33 As 1a 4.66 .
7 Mn 1a 34 As 1a 2.61 .
7 Mn 1a 35 As 1a 4.34 .
7 Mn 1a 36 As 1a 5.81 .
7 Mn 1a 37 As 1a 5.16 .
7 Mn 1a 38 As 1a 2.53 .
7 Mn 1a 39 As 1a 2.52 .
8 Mn 1a 9 Mn 1a 6.68 .
8 Mn 1a 10 Mn 1a 6.32 .
8 Mn 1a 11 Mn 1a 2.96 .
8 Mn 1a 12 Mn 1a 2.94 .
8 Mn 1a 13 Mn 1a 4.92 .
8 Mn 1a 14 Mn 1a 4.82 .
8 Mn 1a 15 Mn 1a 4.63 .
8 Mn 1a 16 Mn 1a 4.63 .
8 Mn 1a 17 Mn 1a 4.66 .
8 Mn 1a 18 Mn 1a 3.05 .
8 Mn 1a 19 Mn 1a 3.70 .
8 Mn 1a 20 Mn 1a 3.71 .
8 Mn 1a 21 Mn 1a 6.15 .
8 Mn 1a 22 Mn 1a 2.80 .
8 Mn 1a 23 Mn 1a 2.82 .
8 Mn 1a 24 As 1a 4.35 .
8 Mn 1a 25 As 1a 2.57 .
8 Mn 1a 26 As 1a 4.96 .
8 Mn 1a 27 As 1a 4.97 .
8 Mn 1a 28 As 1a 4.41 .
8 Mn 1a 29 As 1a 2.69 .
8 Mn 1a 30 As 1a 5.99 .
8 Mn 1a 31 As 1a 5.99 .
8 Mn 1a 32 As 1a 4.63 .
8 Mn 1a 33 As 1a 5.81 .
8 Mn 1a 34 As 1a 4.36 .
8 Mn 1a 35 As 1a 2.60 .
8 Mn 1a 36 As 1a 5.06 .
8 Mn 1a 37 As 1a 5.84 .
8 Mn 1a 38 As 1a 2.54 .
8 Mn 1a 39 As 1a 2.53 .
9 Mn 1a 10 Mn 1a 3.50 .
9 Mn 1a 11 Mn 1a 6.90 .
9 Mn 1a 12 Mn 1a 6.10 .
9 Mn 1a 13 Mn 1a 3.46 .
9 Mn 1a 14 Mn 1a 3.53 .
9 Mn 1a 15 Mn 1a 4.51 .
9 Mn 1a 16 Mn 1a 2.95 .
9 Mn 1a 17 Mn 1a 5.83 .
9 Mn 1a 18 Mn 1a 5.67 .
9 Mn 1a 19 Mn 1a 5.01 .
9 Mn 1a 20 Mn 1a 3.58 .
9 Mn 1a 21 Mn 1a 2.76 .
9 Mn 1a 22 Mn 1a 6.23 .
9 Mn 1a 23 Mn 1a 6.23 .
9 Mn 1a 24 As 1a 4.91 .
9 Mn 1a 25 As 1a 5.63 .
9 Mn 1a 26 As 1a 2.47 .
9 Mn 1a 27 As 1a 2.46 .
9 Mn 1a 28 As 1a 4.34 .
9 Mn 1a 29 As 1a 5.58 .
9 Mn 1a 30 As 1a 4.25 .
9 Mn 1a 31 As 1a 2.51 .
9 Mn 1a 32 As 1a 2.52 .
9 Mn 1a 33 As 1a 2.52 .
9 Mn 1a 34 As 1a 5.70 .
9 Mn 1a 35 As 1a 5.70 .
9 Mn 1a 36 As 1a 3.66 .
9 Mn 1a 37 As 1a 4.56 .
9 Mn 1a 38 As 1a 4.92 .
9 Mn 1a 39 As 1a 6.03 .
10 Mn 1a 11 Mn 1a 6.11 .
10 Mn 1a 12 Mn 1a 6.88 .
10 Mn 1a 13 Mn 1a 3.48 .
10 Mn 1a 14 Mn 1a 3.51 .
10 Mn 1a 15 Mn 1a 2.94 .
10 Mn 1a 16 Mn 1a 4.51 .
10 Mn 1a 17 Mn 1a 5.60 .
10 Mn 1a 18 Mn 1a 5.88 .
10 Mn 1a 19 Mn 1a 3.58 .
10 Mn 1a 20 Mn 1a 5.00 .
10 Mn 1a 21 Mn 1a 2.79 .
10 Mn 1a 22 Mn 1a 6.23 .
10 Mn 1a 23 Mn 1a 6.25 .
10 Mn 1a 24 As 1a 5.62 .
10 Mn 1a 25 As 1a 4.92 .
10 Mn 1a 26 As 1a 2.48 .
10 Mn 1a 27 As 1a 2.47 .
10 Mn 1a 28 As 1a 5.58 .
10 Mn 1a 29 As 1a 4.35 .
10 Mn 1a 30 As 1a 2.52 .
10 Mn 1a 31 As 1a 4.24 .
10 Mn 1a 32 As 1a 2.53 .
10 Mn 1a 33 As 1a 2.50 .
10 Mn 1a 34 As 1a 5.69 .
10 Mn 1a 35 As 1a 5.69 .
10 Mn 1a 36 As 1a 4.60 .
10 Mn 1a 37 As 1a 3.57 .
10 Mn 1a 38 As 1a 6.04 .
10 Mn 1a 39 As 1a 4.92 .
11 Mn 1a 12 Mn 1a 3.50 .
11 Mn 1a 13 Mn 1a 3.57 .
11 Mn 1a 14 Mn 1a 3.52 .
11 Mn 1a 15 Mn 1a 5.98 .
11 Mn 1a 16 Mn 1a 5.83 .
11 Mn 1a 17 Mn 1a 4.64 .
11 Mn 1a 18 Mn 1a 3.00 .
11 Mn 1a 19 Mn 1a 5.05 .
11 Mn 1a 20 Mn 1a 3.65 .
11 Mn 1a 21 Mn 1a 6.17 .
11 Mn 1a 22 Mn 1a 2.73 .
11 Mn 1a 23 Mn 1a 2.73 .
11 Mn 1a 24 As 1a 2.50 .
11 Mn 1a 25 As 1a 2.48 .
11 Mn 1a 26 As 1a 4.95 .
11 Mn 1a 27 As 1a 5.55 .
11 Mn 1a 28 As 1a 4.29 .
11 Mn 1a 29 As 1a 2.50 .
11 Mn 1a 30 As 1a 4.46 .
11 Mn 1a 31 As 1a 5.63 .
11 Mn 1a 32 As 1a 5.77 .
11 Mn 1a 33 As 1a 5.78 .
11 Mn 1a 34 As 1a 2.56 .
11 Mn 1a 35 As 1a 2.57 .
11 Mn 1a 36 As 1a 5.00 .
11 Mn 1a 37 As 1a 6.16 .
11 Mn 1a 38 As 1a 3.76 .
11 Mn 1a 39 As 1a 4.59 .
12 Mn 1a 13 Mn 1a 3.58 .
12 Mn 1a 14 Mn 1a 3.52 .
12 Mn 1a 15 Mn 1a 5.84 .
12 Mn 1a 16 Mn 1a 5.92 .
12 Mn 1a 17 Mn 1a 3.06 .
12 Mn 1a 18 Mn 1a 4.61 .
12 Mn 1a 19 Mn 1a 3.64 .
12 Mn 1a 20 Mn 1a 5.06 .
12 Mn 1a 21 Mn 1a 6.17 .
12 Mn 1a 22 Mn 1a 2.72 .
12 Mn 1a 23 Mn 1a 2.73 .
12 Mn 1a 24 As 1a 2.48 .
12 Mn 1a 25 As 1a 2.48 .
12 Mn 1a 26 As 1a 5.55 .
12 Mn 1a 27 As 1a 4.95 .
12 Mn 1a 28 As 1a 2.50 .
12 Mn 1a 29 As 1a 4.31 .
12 Mn 1a 30 As 1a 5.61 .
12 Mn 1a 31 As 1a 4.46 .
12 Mn 1a 32 As 1a 5.77 .
12 Mn 1a 33 As 1a 5.77 .
12 Mn 1a 34 As 1a 2.56 .
12 Mn 1a 35 As 1a 2.55 .
12 Mn 1a 36 As 1a 6.11 .
12 Mn 1a 37 As 1a 5.09 .
12 Mn 1a 38 As 1a 4.60 .
12 Mn 1a 39 As 1a 3.78 .
13 Mn 1a 14 Mn 1a 3.50 .
13 Mn 1a 15 Mn 1a 5.26 .
13 Mn 1a 16 Mn 1a 5.28 .
13 Mn 1a 17 Mn 1a 5.66 .
13 Mn 1a 18 Mn 1a 5.60 .
13 Mn 1a 19 Mn 1a 6.75 .
13 Mn 1a 20 Mn 1a 6.73 .
13 Mn 1a 21 Mn 1a 3.11 .
13 Mn 1a 22 Mn 1a 4.88 .
13 Mn 1a 23 Mn 1a 3.42 .
13 Mn 1a 24 As 1a 2.51 .
13 Mn 1a 25 As 1a 4.32 .
13 Mn 1a 26 As 1a 2.49 .
13 Mn 1a 27 As 1a 4.27 .
13 Mn 1a 28 As 1a 2.61 .
13 Mn 1a 29 As 1a 2.62 .
13 Mn 1a 30 As 1a 2.57 .
13 Mn 1a 31 As 1a 2.58 .
13 Mn 1a 32 As 1a 4.64 .
13 Mn 1a 33 As 1a 5.81 .
13 Mn 1a 34 As 1a 4.88 .
13 Mn 1a 35 As 1a 6.00 .
13 Mn 1a 36 As 1a 5.32 .
13 Mn 1a 37 As 1a 6.32 .
13 Mn 1a 38 As 1a 5.66 .
13 Mn 1a 39 As 1a 6.65 .
14 Mn 1a 15 Mn 1a 5.28 .
14 Mn 1a 16 Mn 1a 5.31 .
14 Mn 1a 17 Mn 1a 5.58 .
14 Mn 1a 18 Mn 1a 5.52 .
14 Mn 1a 19 Mn 1a 6.81 .
14 Mn 1a 20 Mn 1a 6.81 .
14 Mn 1a 21 Mn 1a 4.74 .
14 Mn 1a 22 Mn 1a 3.32 .
14 Mn 1a 23 Mn 1a 4.83 .
14 Mn 1a 24 As 1a 4.30 .
14 Mn 1a 25 As 1a 2.51 .
14 Mn 1a 26 As 1a 4.29 .
14 Mn 1a 27 As 1a 2.49 .
14 Mn 1a 28 As 1a 2.57 .
14 Mn 1a 29 As 1a 2.56 .
14 Mn 1a 30 As 1a 2.51 .
14 Mn 1a 31 As 1a 2.53 .
14 Mn 1a 32 As 1a 5.86 .
14 Mn 1a 33 As 1a 4.70 .
14 Mn 1a 34 As 1a 5.95 .
14 Mn 1a 35 As 1a 4.80 .
14 Mn 1a 36 As 1a 6.45 .
14 Mn 1a 37 As 1a 5.34 .
14 Mn 1a 38 As 1a 6.58 .
14 Mn 1a 39 As 1a 5.58 .
15 Mn 1a 16 Mn 1a 3.33 .
15 Mn 1a 17 Mn 1a 3.12 .
15 Mn 1a 18 Mn 1a 3.26 .
15 Mn 1a 19 Mn 1a 2.87 .
15 Mn 1a 20 Mn 1a 4.46 .
15 Mn 1a 21 Mn 1a 2.65 .
15 Mn 1a 22 Mn 1a 4.44 .
15 Mn 1a 23 Mn 1a 5.58 .
15 Mn 1a 24 As 1a 6.73 .
15 Mn 1a 25 As 1a 6.71 .
15 Mn 1a 26 As 1a 5.00 .
15 Mn 1a 27 As 1a 4.94 .
15 Mn 1a 28 As 1a 6.22 .
15 Mn 1a 29 As 1a 6.27 .
15 Mn 1a 30 As 1a 3.36 .
15 Mn 1a 31 As 1a 4.72 .
15 Mn 1a 32 As 1a 2.57 .
15 Mn 1a 33 As 1a 2.46 .
15 Mn 1a 34 As 1a 4.77 .
15 Mn 1a 35 As 1a 4.24 .
15 Mn 1a 36 As 1a 2.56 .
15 Mn 1a 37 As 1a 2.45 .
15 Mn 1a 38 As 1a 4.21 .
15 Mn 1a 39 As 1a 2.46 .
16 Mn 1a 17 Mn 1a 3.10 .
16 Mn 1a 18 Mn 1a 3.24 .
16 Mn 1a 19 Mn 1a 4.40 .
16 Mn 1a 20 Mn 1a 2.86 .
16 Mn 1a 21 Mn 1a 2.66 .
16 Mn 1a 22 Mn 1a 5.58 .
16 Mn 1a 23 Mn 1a 4.40 .
16 Mn 1a 24 As 1a 6.74 .
16 Mn 1a 25 As 1a 6.73 .
16 Mn 1a 26 As 1a 5.03 .
16 Mn 1a 27 As 1a 4.94 .
16 Mn 1a 28 As 1a 6.20 .
16 Mn 1a 29 As 1a 6.24 .
16 Mn 1a 30 As 1a 4.75 .
16 Mn 1a 31 As 1a 3.37 .
16 Mn 1a 32 As 1a 2.59 .
16 Mn 1a 33 As 1a 2.47 .
16 Mn 1a 34 As 1a 4.22 .
16 Mn 1a 35 As 1a 4.84 .
16 Mn 1a 36 As 1a 2.54 .
16 Mn 1a 37 As 1a 2.45 .
16 Mn 1a 38 As 1a 2.45 .
16 Mn 1a 39 As 1a 4.18 .
17 Mn 1a 18 Mn 1a 3.50 .
17 Mn 1a 19 Mn 1a 2.73 .
17 Mn 1a 20 Mn 1a 4.44 .
17 Mn 1a 21 Mn 1a 5.53 .
17 Mn 1a 22 Mn 1a 2.70 .
17 Mn 1a 23 Mn 1a 2.69 .
17 Mn 1a 24 As 1a 5.13 .
17 Mn 1a 25 As 1a 5.12 .
17 Mn 1a 26 As 1a 6.81 .
17 Mn 1a 27 As 1a 6.81 .
17 Mn 1a 28 As 1a 3.70 .
17 Mn 1a 29 As 1a 5.08 .
17 Mn 1a 30 As 1a 5.90 .
17 Mn 1a 31 As 1a 5.89 .
17 Mn 1a 32 As 1a 4.69 .
17 Mn 1a 33 As 1a 4.16 .
17 Mn 1a 34 As 1a 2.53 .
17 Mn 1a 35 As 1a 2.54 .
17 Mn 1a 36 As 1a 4.21 .
17 Mn 1a 37 As 1a 2.43 .
17 Mn 1a 38 As 1a 2.52 .
17 Mn 1a 39 As 1a 2.49 .
18 Mn 1a 19 Mn 1a 4.45 .
18 Mn 1a 20 Mn 1a 2.77 .
18 Mn 1a 21 Mn 1a 4.34 .
18 Mn 1a 22 Mn 1a 2.66 .
18 Mn 1a 23 Mn 1a 2.67 .
18 Mn 1a 24 As 1a 5.10 .
18 Mn 1a 25 As 1a 5.06 .
18 Mn 1a 26 As 1a 6.84 .
18 Mn 1a 27 As 1a 6.85 .
18 Mn 1a 28 As 1a 5.05 .
18 Mn 1a 29 As 1a 3.63 .
18 Mn 1a 30 As 1a 6.01 .
18 Mn 1a 31 As 1a 6.00 .
18 Mn 1a 32 As 1a 4.18 .
18 Mn 1a 33 As 1a 4.74 .
18 Mn 1a 34 As 1a 2.54 .
18 Mn 1a 35 As 1a 2.53 .
18 Mn 1a 36 As 1a 2.40 .
18 Mn 1a 37 As 1a 4.30 .
18 Mn 1a 38 As 1a 2.52 .
18 Mn 1a 39 As 1a 2.51 .
19 Mn 1a 20 Mn 1a 3.50 .
19 Mn 1a 21 Mn 1a 4.58 .
19 Mn 1a 22 Mn 1a 4.52 .
19 Mn 1a 23 Mn 1a 4.52 .
19 Mn 1a 24 As 1a 5.38 .
19 Mn 1a 25 As 1a 5.36 .
19 Mn 1a 26 As 1a 5.35 .
19 Mn 1a 27 As 1a 5.34 .
19 Mn 1a 28 As 1a 5.59 .
19 Mn 1a 29 As 1a 6.12 .
19 Mn 1a 30 As 1a 5.48 .
19 Mn 1a 31 As 1a 5.93 .
19 Mn 1a 32 As 1a 2.59 .
19 Mn 1a 33 As 1a 2.58 .
19 Mn 1a 34 As 1a 2.55 .
19 Mn 1a 35 As 1a 2.55 .
19 Mn 1a 36 As 1a 4.29 .
19 Mn 1a 37 As 1a 2.50 .
19 Mn 1a 38 As 1a 4.28 .
19 Mn 1a 39 As 1a 2.50 .
20 Mn 1a 21 Mn 1a 4.56 .
20 Mn 1a 22 Mn 1a 4.55 .
20 Mn 1a 23 Mn 1a 4.54 .
20 Mn 1a 24 As 1a 5.39 .
20 Mn 1a 25 As 1a 5.36 .
20 Mn 1a 26 As 1a 5.34 .
20 Mn 1a 27 As 1a 5.33 .
20 Mn 1a 28 As 1a 6.12 .
20 Mn 1a 29 As 1a 5.59 .
20 Mn 1a 30 As 1a 5.99 .
20 Mn 1a 31 As 1a 5.46 .
20 Mn 1a 32 As 1a 2.58 .
20 Mn 1a 33 As 1a 2.58 .
20 Mn 1a 34 As 1a 2.57 .
20 Mn 1a 35 As 1a 2.58 .
20 Mn 1a 36 As 1a 2.48 .
20 Mn 1a 37 As 1a 4.30 .
20 Mn 1a 38 As 1a 2.48 .
20 Mn 1a 39 As 1a 4.29 .
21 Mn 1a 22 Mn 1a 6.48 .
21 Mn 1a 23 Mn 1a 6.47 .
21 Mn 1a 24 As 1a 4.59 .
21 Mn 1a 25 As 1a 5.79 .
21 Mn 1a 26 As 1a 3.51 .
21 Mn 1a 27 As 1a 4.45 .
21 Mn 1a 28 As 1a 5.29 .
21 Mn 1a 29 As 1a 5.30 .
21 Mn 1a 30 As 1a 2.35 .
21 Mn 1a 31 As 1a 2.35 .
21 Mn 1a 32 As 1a 2.46 .
21 Mn 1a 33 As 1a 4.28 .
21 Mn 1a 34 As 1a 5.82 .
21 Mn 1a 35 As 1a 5.82 .
21 Mn 1a 36 As 1a 2.36 .
21 Mn 1a 37 As 1a 4.20 .
21 Mn 1a 38 As 1a 4.71 .
21 Mn 1a 39 As 1a 4.71 .
22 Mn 1a 23 Mn 1a 3.48 .
22 Mn 1a 24 As 1a 4.46 .
22 Mn 1a 25 As 1a 3.53 .
22 Mn 1a 26 As 1a 5.81 .
22 Mn 1a 27 As 1a 4.63 .
22 Mn 1a 28 As 1a 2.40 .
22 Mn 1a 29 As 1a 2.41 .
22 Mn 1a 30 As 1a 5.43 .
22 Mn 1a 31 As 1a 5.43 .
22 Mn 1a 32 As 1a 5.82 .
22 Mn 1a 33 As 1a 5.83 .
22 Mn 1a 34 As 1a 4.26 .
22 Mn 1a 35 As 1a 2.45 .
22 Mn 1a 36 As 1a 4.75 .
22 Mn 1a 37 As 1a 4.83 .
22 Mn 1a 38 As 1a 4.24 .
22 Mn 1a 39 As 1a 2.40 .
23 Mn 1a 24 As 1a 3.55 .
23 Mn 1a 25 As 1a 4.45 .
23 Mn 1a 26 As 1a 4.64 .
23 Mn 1a 27 As 1a 5.79 .
23 Mn 1a 28 As 1a 2.39 .
23 Mn 1a 29 As 1a 2.40 .
23 Mn 1a 30 As 1a 5.50 .
23 Mn 1a 31 As 1a 5.50 .
23 Mn 1a 32 As 1a 5.82 .
23 Mn 1a 33 As 1a 5.82 .
23 Mn 1a 34 As 1a 2.45 .
23 Mn 1a 35 As 1a 4.26 .
23 Mn 1a 36 As 1a 4.74 .
23 Mn 1a 37 As 1a 4.81 .
23 Mn 1a 38 As 1a 2.39 .
23 Mn 1a 39 As 1a 4.21 .
24 As 1a 25 As 1a 3.50 .
24 As 1a 26 As 1a 3.64 .
24 As 1a 27 As 1a 3.65 .
24 As 1a 28 As 1a 3.41 .
24 As 1a 29 As 1a 3.59 .
24 As 1a 30 As 1a 3.67 .
24 As 1a 31 As 1a 3.66 .
24 As 1a 32 As 1a 6.72 .
24 As 1a 33 As 1a 6.71 .
24 As 1a 34 As 1a 3.53 .
24 As 1a 35 As 1a 4.96 .
24 As 1a 36 As 1a 6.18 .
24 As 1a 37 As 1a 7.02 .
24 As 1a 38 As 1a 4.72 .
24 As 1a 39 As 1a 4.74 .
25 As 1a 26 As 1a 3.66 .
25 As 1a 27 As 1a 3.67 .
25 As 1a 28 As 1a 3.60 .
25 As 1a 29 As 1a 3.40 .
25 As 1a 30 As 1a 3.61 .
25 As 1a 31 As 1a 3.62 .
25 As 1a 32 As 1a 6.75 .
25 As 1a 33 As 1a 6.73 .
25 As 1a 34 As 1a 4.95 .
25 As 1a 35 As 1a 3.50 .
25 As 1a 36 As 1a 6.94 .
25 As 1a 37 As 1a 6.12 .
25 As 1a 38 As 1a 4.70 .
25 As 1a 39 As 1a 4.72 .
26 As 1a 27 As 1a 3.49 .
26 As 1a 28 As 1a 3.52 .
26 As 1a 29 As 1a 3.52 .
26 As 1a 30 As 1a 3.44 .
26 As 1a 31 As 1a 3.65 .
26 As 1a 32 As 1a 3.48 .
26 As 1a 33 As 1a 4.93 .
26 As 1a 34 As 1a 6.76 .
26 As 1a 35 As 1a 6.77 .
26 As 1a 36 As 1a 4.66 .
26 As 1a 37 As 1a 4.59 .
26 As 1a 38 As 1a 6.26 .
26 As 1a 39 As 1a 6.87 .
27 As 1a 28 As 1a 3.51 .
27 As 1a 29 As 1a 3.54 .
27 As 1a 30 As 1a 3.55 .
27 As 1a 31 As 1a 3.45 .
27 As 1a 32 As 1a 4.92 .
27 As 1a 33 As 1a 3.45 .
27 As 1a 34 As 1a 6.77 .
27 As 1a 35 As 1a 6.76 .
27 As 1a 36 As 1a 4.66 .
27 As 1a 37 As 1a 4.58 .
27 As 1a 38 As 1a 6.86 .
27 As 1a 39 As 1a 6.28 .
28 As 1a 29 As 1a 3.49 .
28 As 1a 30 As 1a 5.08 .
28 As 1a 31 As 1a 3.76 .
28 As 1a 32 As 1a 6.39 .
28 As 1a 33 As 1a 6.38 .
28 As 1a 34 As 1a 4.13 .
28 As 1a 35 As 1a 4.13 .
28 As 1a 36 As 1a 6.98 .
28 As 1a 37 As 1a 6.13 .
28 As 1a 38 As 1a 4.12 .
28 As 1a 39 As 1a 4.13 .
29 As 1a 30 As 1a 3.75 .
29 As 1a 31 As 1a 5.09 .
29 As 1a 32 As 1a 6.39 .
29 As 1a 33 As 1a 6.39 .
29 As 1a 34 As 1a 4.13 .
29 As 1a 35 As 1a 4.13 .
29 As 1a 36 As 1a 6.03 .
29 As 1a 37 As 1a 7.05 .
29 As 1a 38 As 1a 4.11 .
29 As 1a 39 As 1a 4.14 .
30 As 1a 31 As 1a 3.34 .
30 As 1a 32 As 1a 4.04 .
30 As 1a 33 As 1a 3.97 .
30 As 1a 34 As 1a 6.58 .
30 As 1a 35 As 1a 6.53 .
30 As 1a 36 As 1a 3.99 .
30 As 1a 37 As 1a 3.84 .
30 As 1a 38 As 1a 6.76 .
30 As 1a 39 As 1a 5.82 .
31 As 1a 32 As 1a 4.05 .
31 As 1a 33 As 1a 3.96 .
31 As 1a 34 As 1a 6.58 .
31 As 1a 35 As 1a 6.54 .
31 As 1a 36 As 1a 3.97 .
31 As 1a 37 As 1a 3.83 .
31 As 1a 38 As 1a 5.82 .
31 As 1a 39 As 1a 6.73 .
32 As 1a 33 As 1a 3.50 .
32 As 1a 34 As 1a 5.14 .
32 As 1a 35 As 1a 3.76 .
32 As 1a 36 As 1a 3.49 .
32 As 1a 37 As 1a 3.46 .
32 As 1a 38 As 1a 3.65 .
32 As 1a 39 As 1a 3.65 .
33 As 1a 34 As 1a 3.77 .
33 As 1a 35 As 1a 5.13 .
33 As 1a 36 As 1a 3.49 .
33 As 1a 37 As 1a 3.44 .
33 As 1a 38 As 1a 3.65 .
33 As 1a 39 As 1a 3.64 .
34 As 1a 35 As 1a 3.49 .
34 As 1a 36 As 1a 3.68 .
34 As 1a 37 As 1a 3.73 .
34 As 1a 38 As 1a 3.47 .
34 As 1a 39 As 1a 3.49 .
35 As 1a 36 As 1a 3.69 .
35 As 1a 37 As 1a 3.74 .
35 As 1a 38 As 1a 3.50 .
35 As 1a 39 As 1a 3.50 .
36 As 1a 37 As 1a 3.50 .
36 As 1a 38 As 1a 3.75 .
36 As 1a 39 As 1a 3.75 .
37 As 1a 38 As 1a 3.83 .
37 As 1a 39 As 1a 3.80 .
38 As 1a 39 As 1a 3.48 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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-1222233
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