Material:

Sc(TiFe3)2

ID:

MMD-2222

Explore database:

Compounds with the same formula: Sc(TiFe3)2 (1 entry found)
Compounds with the same elements: Sc-Ti-Fe (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

trigonal

Space group number

156

Hermann-Mauguin

P3m1

Hall

P 3 -2"

Point group

3m

Structure data:

Normalized formula

Sc(TiFe3)2

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

24

Structure search

MP

Lattice parameters:

a (Å)

4.8356

b (Å)

4.8356

c (Å)

23.7583

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

481.121

Density (g/cm3)

6.568

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-281.5 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Sc(TiFe3)2

1 entry found

Compounds with the same elements: Sc-Ti-Fe

1 entry found

Binary compounds in Sc-Ti system

No entries found

Binary compounds in Sc-Fe system

5 entries found

Binary compounds in Ti-Fe system

4 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

33.37 μB/cell

Averaged magnetic moment

0.93 μB/atom

Magnetic polarization, Js = μ0Ms

0.81 T (= 644.6 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 Sc 1a 0.000000 0.000000 0.810647 -0.32 . .
2 Sc 1a 0.000000 0.000000 0.478545 -0.29 . .
3 Sc 1a 0.000000 0.000000 0.146107 -0.28 . .
4 Sc 1c 0.666667 0.333333 0.854943 -0.32 . .
5 Ti 1c 0.666667 0.333333 0.522961 -0.67 . .
6 Ti 1c 0.666667 0.333333 0.189917 -0.67 . .
7 Ti 1c 0.666667 0.333333 0.980680 -0.62 . .
8 Ti 1c 0.666667 0.333333 0.646092 -0.56 . .
9 Ti 1c 0.666667 0.333333 0.313115 -0.57 . .
10 Ti 1a 0.000000 0.000000 0.685437 -0.60 . .
11 Ti 1a 0.000000 0.000000 0.352402 -0.61 . .
12 Ti 1a 0.000000 0.000000 0.020464 -0.61 . .
13 Fe 1b 0.333333 0.666667 0.833445 1.78 . .
14 Fe 1b 0.333333 0.666667 0.500028 1.85 . .
15 Fe 1b 0.333333 0.666667 0.166924 1.83 . .
16 Fe 1b 0.333333 0.666667 0.000647 1.61 . .
17 Fe 1b 0.333333 0.666667 0.665876 1.56 . .
18 Fe 1b 0.333333 0.666667 0.333333 1.65 . .
19 Fe 3d 0.994326 0.497163 0.746849 1.74 . .
20 Fe 3d 0.992294 0.496147 0.414898 1.82 . .
21 Fe 3d 0.993863 0.496932 0.082294 1.82 . .
22 Fe 3d 0.502837 0.497163 0.746849 1.74 . .
23 Fe 3d 0.503853 0.496147 0.414898 1.82 . .
24 Fe 3d 0.503068 0.496932 0.082294 1.82 . .
25 Fe 3d 0.502837 0.005674 0.746849 1.74 . .
26 Fe 3d 0.503853 0.007706 0.414898 1.82 . .
27 Fe 3d 0.503068 0.006137 0.082294 1.82 . .
28 Fe 3d 0.671662 0.835831 0.919378 1.76 . .
29 Fe 3d 0.672447 0.836224 0.584554 1.81 . .
30 Fe 3d 0.672078 0.836039 0.251509 1.82 . .
31 Fe 3d 0.164169 0.835831 0.919378 1.76 . .
32 Fe 3d 0.163776 0.836224 0.584554 1.81 . .
33 Fe 3d 0.163961 0.836039 0.251509 1.82 . .
34 Fe 3d 0.164169 0.328338 0.919378 1.76 . .
35 Fe 3d 0.163776 0.327553 0.584554 1.81 . .
36 Fe 3d 0.163961 0.327922 0.251509 1.82 . .
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 Sc 1a 2 Sc 1a 7.89 .
1 Sc 1a 3 Sc 1a 7.97 .
1 Sc 1a 4 Sc 1c 2.98 .
1 Sc 1a 5 Ti 1c 7.38 .
1 Sc 1a 6 Ti 1c 9.43 .
1 Sc 1a 7 Ti 1c 4.91 .
1 Sc 1a 8 Ti 1c 4.80 .
1 Sc 1a 9 Ti 1c 12.15 .
1 Sc 1a 10 Ti 1a 2.97 .
1 Sc 1a 11 Ti 1a 10.89 .
1 Sc 1a 12 Ti 1a 4.98 .
1 Sc 1a 13 Fe 1b 2.84 .
1 Sc 1a 14 Fe 1b 7.89 .
1 Sc 1a 15 Fe 1b 8.91 .
1 Sc 1a 16 Fe 1b 5.31 .
1 Sc 1a 17 Fe 1b 4.43 .
1 Sc 1a 18 Fe 1b 11.68 .
1 Sc 1a 19 Fe 3d 2.85 .
1 Sc 1a 20 Fe 3d 9.71 .
1 Sc 1a 21 Fe 3d 6.89 .
1 Sc 1a 22 Fe 3d 2.85 .
1 Sc 1a 23 Fe 3d 9.71 .
1 Sc 1a 24 Fe 3d 6.89 .
1 Sc 1a 25 Fe 3d 2.85 .
1 Sc 1a 26 Fe 3d 9.71 .
1 Sc 1a 27 Fe 3d 6.89 .
1 Sc 1a 28 Fe 3d 2.93 .
1 Sc 1a 29 Fe 3d 5.54 .
1 Sc 1a 30 Fe 3d 10.56 .
1 Sc 1a 31 Fe 3d 2.93 .
1 Sc 1a 32 Fe 3d 5.54 .
1 Sc 1a 33 Fe 3d 10.56 .
1 Sc 1a 34 Fe 3d 2.93 .
1 Sc 1a 35 Fe 3d 5.54 .
1 Sc 1a 36 Fe 3d 10.56 .
2 Sc 1a 3 Sc 1a 7.90 .
2 Sc 1a 4 Sc 1c 9.37 .
2 Sc 1a 5 Ti 1c 2.98 .
2 Sc 1a 6 Ti 1c 7.40 .
2 Sc 1a 7 Ti 1c 12.15 .
2 Sc 1a 8 Ti 1c 4.86 .
2 Sc 1a 9 Ti 1c 4.82 .
2 Sc 1a 10 Ti 1a 4.92 .
2 Sc 1a 11 Ti 1a 3.00 .
2 Sc 1a 12 Ti 1a 10.88 .
2 Sc 1a 13 Fe 1b 8.88 .
2 Sc 1a 14 Fe 1b 2.84 .
2 Sc 1a 15 Fe 1b 7.91 .
2 Sc 1a 16 Fe 1b 11.69 .
2 Sc 1a 17 Fe 1b 5.25 .
2 Sc 1a 18 Fe 1b 4.44 .
2 Sc 1a 19 Fe 3d 6.82 .
2 Sc 1a 20 Fe 3d 2.85 .
2 Sc 1a 21 Fe 3d 9.72 .
2 Sc 1a 22 Fe 3d 6.82 .
2 Sc 1a 23 Fe 3d 2.85 .
2 Sc 1a 24 Fe 3d 9.72 .
2 Sc 1a 25 Fe 3d 6.82 .
2 Sc 1a 26 Fe 3d 2.85 .
2 Sc 1a 27 Fe 3d 9.72 .
2 Sc 1a 28 Fe 3d 10.56 .
2 Sc 1a 29 Fe 3d 2.87 .
2 Sc 1a 30 Fe 3d 5.57 .
2 Sc 1a 31 Fe 3d 10.56 .
2 Sc 1a 32 Fe 3d 2.87 .
2 Sc 1a 33 Fe 3d 5.57 .
2 Sc 1a 34 Fe 3d 10.56 .
2 Sc 1a 35 Fe 3d 2.87 .
2 Sc 1a 36 Fe 3d 5.57 .
3 Sc 1a 4 Sc 1c 7.46 .
3 Sc 1a 5 Ti 1c 9.38 .
3 Sc 1a 6 Ti 1c 2.98 .
3 Sc 1a 7 Ti 1c 4.82 .
3 Sc 1a 8 Ti 1c 12.20 .
3 Sc 1a 9 Ti 1c 4.85 .
3 Sc 1a 10 Ti 1a 10.94 .
3 Sc 1a 11 Ti 1a 4.90 .
3 Sc 1a 12 Ti 1a 2.99 .
3 Sc 1a 13 Fe 1b 7.94 .
3 Sc 1a 14 Fe 1b 8.86 .
3 Sc 1a 15 Fe 1b 2.84 .
3 Sc 1a 16 Fe 1b 4.44 .
3 Sc 1a 17 Fe 1b 11.75 .
3 Sc 1a 18 Fe 1b 5.25 .
3 Sc 1a 19 Fe 3d 9.79 .
3 Sc 1a 20 Fe 3d 6.83 .
3 Sc 1a 21 Fe 3d 2.85 .
3 Sc 1a 22 Fe 3d 9.79 .
3 Sc 1a 23 Fe 3d 6.83 .
3 Sc 1a 24 Fe 3d 2.85 .
3 Sc 1a 25 Fe 3d 9.79 .
3 Sc 1a 26 Fe 3d 6.83 .
3 Sc 1a 27 Fe 3d 2.85 .
3 Sc 1a 28 Fe 3d 5.56 .
3 Sc 1a 29 Fe 3d 10.51 .
3 Sc 1a 30 Fe 3d 2.86 .
3 Sc 1a 31 Fe 3d 5.56 .
3 Sc 1a 32 Fe 3d 10.51 .
3 Sc 1a 33 Fe 3d 2.86 .
3 Sc 1a 34 Fe 3d 5.56 .
3 Sc 1a 35 Fe 3d 10.51 .
3 Sc 1a 36 Fe 3d 2.86 .
4 Sc 1c 5 Ti 1c 7.89 .
4 Sc 1c 6 Ti 1c 7.96 .
4 Sc 1c 7 Ti 1c 2.99 .
4 Sc 1c 8 Ti 1c 4.96 .
4 Sc 1c 9 Ti 1c 10.89 .
4 Sc 1c 10 Ti 1a 4.90 .
4 Sc 1c 11 Ti 1a 12.14 .
4 Sc 1c 12 Ti 1a 4.82 .
4 Sc 1c 13 Fe 1b 2.84 .
4 Sc 1c 14 Fe 1b 8.88 .
4 Sc 1c 15 Fe 1b 7.92 .
4 Sc 1c 16 Fe 1b 4.45 .
4 Sc 1c 17 Fe 1b 5.29 .
4 Sc 1c 18 Fe 1b 11.70 .
4 Sc 1c 19 Fe 3d 2.91 .
4 Sc 1c 20 Fe 3d 10.54 .
4 Sc 1c 21 Fe 3d 5.57 .
4 Sc 1c 22 Fe 3d 2.91 .
4 Sc 1c 23 Fe 3d 10.54 .
4 Sc 1c 24 Fe 3d 5.57 .
4 Sc 1c 25 Fe 3d 2.91 .
4 Sc 1c 26 Fe 3d 10.54 .
4 Sc 1c 27 Fe 3d 5.57 .
4 Sc 1c 28 Fe 3d 2.86 .
4 Sc 1c 29 Fe 3d 6.86 .
4 Sc 1c 30 Fe 3d 9.73 .
4 Sc 1c 31 Fe 3d 2.86 .
4 Sc 1c 32 Fe 3d 6.86 .
4 Sc 1c 33 Fe 3d 9.73 .
4 Sc 1c 34 Fe 3d 2.86 .
4 Sc 1c 35 Fe 3d 6.86 .
4 Sc 1c 36 Fe 3d 9.73 .
5 Ti 1c 6 Ti 1c 7.91 .
5 Ti 1c 7 Ti 1c 10.87 .
5 Ti 1c 8 Ti 1c 2.93 .
5 Ti 1c 9 Ti 1c 4.99 .
5 Ti 1c 10 Ti 1a 4.76 .
5 Ti 1c 11 Ti 1a 4.92 .
5 Ti 1c 12 Ti 1a 12.15 .
5 Ti 1c 13 Fe 1b 7.89 .
5 Ti 1c 14 Fe 1b 2.84 .
5 Ti 1c 15 Fe 1b 8.91 .
5 Ti 1c 16 Fe 1b 11.69 .
5 Ti 1c 17 Fe 1b 4.40 .
5 Ti 1c 18 Fe 1b 5.30 .
5 Ti 1c 19 Fe 3d 5.49 .
5 Ti 1c 20 Fe 3d 2.91 .
5 Ti 1c 21 Fe 3d 10.56 .
5 Ti 1c 22 Fe 3d 5.49 .
5 Ti 1c 23 Fe 3d 2.91 .
5 Ti 1c 24 Fe 3d 10.56 .
5 Ti 1c 25 Fe 3d 5.49 .
5 Ti 1c 26 Fe 3d 2.91 .
5 Ti 1c 27 Fe 3d 10.56 .
5 Ti 1c 28 Fe 3d 9.72 .
5 Ti 1c 29 Fe 3d 2.83 .
5 Ti 1c 30 Fe 3d 6.89 .
5 Ti 1c 31 Fe 3d 9.72 .
5 Ti 1c 32 Fe 3d 2.83 .
5 Ti 1c 33 Fe 3d 6.89 .
5 Ti 1c 34 Fe 3d 9.72 .
5 Ti 1c 35 Fe 3d 2.83 .
5 Ti 1c 36 Fe 3d 6.89 .
6 Ti 1c 7 Ti 1c 4.97 .
6 Ti 1c 8 Ti 1c 10.84 .
6 Ti 1c 9 Ti 1c 2.93 .
6 Ti 1c 10 Ti 1a 12.10 .
6 Ti 1c 11 Ti 1a 4.76 .
6 Ti 1c 12 Ti 1a 4.90 .
6 Ti 1c 13 Fe 1b 8.92 .
6 Ti 1c 14 Fe 1b 7.88 .
6 Ti 1c 15 Fe 1b 2.84 .
6 Ti 1c 16 Fe 1b 5.29 .
6 Ti 1c 17 Fe 1b 11.65 .
6 Ti 1c 18 Fe 1b 4.41 .
6 Ti 1c 19 Fe 3d 10.62 .
6 Ti 1c 20 Fe 3d 5.52 .
6 Ti 1c 21 Fe 3d 2.90 .
6 Ti 1c 22 Fe 3d 10.62 .
6 Ti 1c 23 Fe 3d 5.52 .
6 Ti 1c 24 Fe 3d 2.90 .
6 Ti 1c 25 Fe 3d 10.62 .
6 Ti 1c 26 Fe 3d 5.52 .
6 Ti 1c 27 Fe 3d 2.90 .
6 Ti 1c 28 Fe 3d 6.87 .
6 Ti 1c 29 Fe 3d 9.68 .
6 Ti 1c 30 Fe 3d 2.83 .
6 Ti 1c 31 Fe 3d 6.87 .
6 Ti 1c 32 Fe 3d 9.68 .
6 Ti 1c 33 Fe 3d 2.83 .
6 Ti 1c 34 Fe 3d 6.87 .
6 Ti 1c 35 Fe 3d 9.68 .
6 Ti 1c 36 Fe 3d 2.83 .
7 Ti 1c 8 Ti 1c 7.95 .
7 Ti 1c 9 Ti 1c 7.90 .
7 Ti 1c 10 Ti 1a 7.55 .
7 Ti 1c 11 Ti 1a 9.26 .
7 Ti 1c 12 Ti 1a 2.95 .
7 Ti 1c 13 Fe 1b 4.48 .
7 Ti 1c 14 Fe 1b 11.76 .
7 Ti 1c 15 Fe 1b 5.23 .
7 Ti 1c 16 Fe 1b 2.83 .
7 Ti 1c 17 Fe 1b 7.98 .
7 Ti 1c 18 Fe 1b 8.83 .
7 Ti 1c 19 Fe 3d 5.72 .
7 Ti 1c 20 Fe 3d 10.41 .
7 Ti 1c 21 Fe 3d 2.78 .
7 Ti 1c 22 Fe 3d 5.72 .
7 Ti 1c 23 Fe 3d 10.41 .
7 Ti 1c 24 Fe 3d 2.78 .
7 Ti 1c 25 Fe 3d 5.72 .
7 Ti 1c 26 Fe 3d 10.41 .
7 Ti 1c 27 Fe 3d 2.78 .
7 Ti 1c 28 Fe 3d 2.82 .
7 Ti 1c 29 Fe 3d 9.72 .
7 Ti 1c 30 Fe 3d 6.87 .
7 Ti 1c 31 Fe 3d 2.82 .
7 Ti 1c 32 Fe 3d 9.72 .
7 Ti 1c 33 Fe 3d 6.87 .
7 Ti 1c 34 Fe 3d 2.82 .
7 Ti 1c 35 Fe 3d 9.72 .
7 Ti 1c 36 Fe 3d 6.87 .
8 Ti 1c 9 Ti 1c 7.91 .
8 Ti 1c 10 Ti 1a 2.94 .
8 Ti 1c 11 Ti 1a 7.52 .
8 Ti 1c 12 Ti 1a 9.32 .
8 Ti 1c 13 Fe 1b 5.25 .
8 Ti 1c 14 Fe 1b 4.45 .
8 Ti 1c 15 Fe 1b 11.72 .
8 Ti 1c 16 Fe 1b 8.87 .
8 Ti 1c 17 Fe 1b 2.83 .
8 Ti 1c 18 Fe 1b 7.94 .
8 Ti 1c 19 Fe 3d 2.76 .
8 Ti 1c 20 Fe 3d 5.66 .
8 Ti 1c 21 Fe 3d 10.45 .
8 Ti 1c 22 Fe 3d 2.76 .
8 Ti 1c 23 Fe 3d 5.66 .
8 Ti 1c 24 Fe 3d 10.45 .
8 Ti 1c 25 Fe 3d 2.76 .
8 Ti 1c 26 Fe 3d 5.66 .
8 Ti 1c 27 Fe 3d 10.45 .
8 Ti 1c 28 Fe 3d 6.93 .
8 Ti 1c 29 Fe 3d 2.83 .
8 Ti 1c 30 Fe 3d 9.68 .
8 Ti 1c 31 Fe 3d 6.93 .
8 Ti 1c 32 Fe 3d 2.83 .
8 Ti 1c 33 Fe 3d 9.68 .
8 Ti 1c 34 Fe 3d 6.93 .
8 Ti 1c 35 Fe 3d 2.83 .
8 Ti 1c 36 Fe 3d 9.68 .
9 Ti 1c 10 Ti 1a 9.28 .
9 Ti 1c 11 Ti 1a 2.94 .
9 Ti 1c 12 Ti 1a 7.49 .
9 Ti 1c 13 Fe 1b 11.73 .
9 Ti 1c 14 Fe 1b 5.25 .
9 Ti 1c 15 Fe 1b 4.46 .
9 Ti 1c 16 Fe 1b 7.93 .
9 Ti 1c 17 Fe 1b 8.83 .
9 Ti 1c 18 Fe 1b 2.83 .
9 Ti 1c 19 Fe 3d 10.40 .
9 Ti 1c 20 Fe 3d 2.78 .
9 Ti 1c 21 Fe 3d 5.65 .
9 Ti 1c 22 Fe 3d 10.40 .
9 Ti 1c 23 Fe 3d 2.78 .
9 Ti 1c 24 Fe 3d 5.65 .
9 Ti 1c 25 Fe 3d 10.40 .
9 Ti 1c 26 Fe 3d 2.78 .
9 Ti 1c 27 Fe 3d 5.65 .
9 Ti 1c 28 Fe 3d 9.66 .
9 Ti 1c 29 Fe 3d 6.89 .
9 Ti 1c 30 Fe 3d 2.83 .
9 Ti 1c 31 Fe 3d 9.66 .
9 Ti 1c 32 Fe 3d 6.89 .
9 Ti 1c 33 Fe 3d 2.83 .
9 Ti 1c 34 Fe 3d 9.66 .
9 Ti 1c 35 Fe 3d 6.89 .
9 Ti 1c 36 Fe 3d 2.83 .
10 Ti 1a 11 Ti 1a 7.91 .
10 Ti 1a 12 Ti 1a 7.96 .
10 Ti 1a 13 Fe 1b 4.49 .
10 Ti 1a 14 Fe 1b 5.22 .
10 Ti 1a 15 Fe 1b 11.78 .
10 Ti 1a 16 Fe 1b 7.99 .
10 Ti 1a 17 Fe 1b 2.83 .
10 Ti 1a 18 Fe 1b 8.82 .
10 Ti 1a 19 Fe 3d 2.82 .
10 Ti 1a 20 Fe 3d 6.87 .
10 Ti 1a 21 Fe 3d 9.73 .
10 Ti 1a 22 Fe 3d 2.82 .
10 Ti 1a 23 Fe 3d 6.87 .
10 Ti 1a 24 Fe 3d 9.73 .
10 Ti 1a 25 Fe 3d 2.82 .
10 Ti 1a 26 Fe 3d 6.87 .
10 Ti 1a 27 Fe 3d 9.73 .
10 Ti 1a 28 Fe 3d 5.73 .
10 Ti 1a 29 Fe 3d 2.76 .
10 Ti 1a 30 Fe 3d 10.40 .
10 Ti 1a 31 Fe 3d 5.73 .
10 Ti 1a 32 Fe 3d 2.76 .
10 Ti 1a 33 Fe 3d 10.40 .
10 Ti 1a 34 Fe 3d 5.73 .
10 Ti 1a 35 Fe 3d 2.76 .
10 Ti 1a 36 Fe 3d 10.40 .
11 Ti 1a 12 Ti 1a 7.89 .
11 Ti 1a 13 Fe 1b 11.76 .
11 Ti 1a 14 Fe 1b 4.48 .
11 Ti 1a 15 Fe 1b 5.22 .
11 Ti 1a 16 Fe 1b 8.81 .
11 Ti 1a 17 Fe 1b 7.95 .
11 Ti 1a 18 Fe 1b 2.83 .
11 Ti 1a 19 Fe 3d 9.68 .
11 Ti 1a 20 Fe 3d 2.84 .
11 Ti 1a 21 Fe 3d 6.86 .
11 Ti 1a 22 Fe 3d 9.68 .
11 Ti 1a 23 Fe 3d 2.84 .
11 Ti 1a 24 Fe 3d 6.86 .
11 Ti 1a 25 Fe 3d 9.68 .
11 Ti 1a 26 Fe 3d 2.84 .
11 Ti 1a 27 Fe 3d 6.86 .
11 Ti 1a 28 Fe 3d 10.38 .
11 Ti 1a 29 Fe 3d 5.68 .
11 Ti 1a 30 Fe 3d 2.76 .
11 Ti 1a 31 Fe 3d 10.38 .
11 Ti 1a 32 Fe 3d 5.68 .
11 Ti 1a 33 Fe 3d 2.76 .
11 Ti 1a 34 Fe 3d 10.38 .
11 Ti 1a 35 Fe 3d 5.68 .
11 Ti 1a 36 Fe 3d 2.76 .
12 Ti 1a 13 Fe 1b 5.25 .
12 Ti 1a 14 Fe 1b 11.73 .
12 Ti 1a 15 Fe 1b 4.46 .
12 Ti 1a 16 Fe 1b 2.83 .
12 Ti 1a 17 Fe 1b 8.87 .
12 Ti 1a 18 Fe 1b 7.94 .
12 Ti 1a 19 Fe 3d 6.94 .
12 Ti 1a 20 Fe 3d 9.68 .
12 Ti 1a 21 Fe 3d 2.83 .
12 Ti 1a 22 Fe 3d 6.94 .
12 Ti 1a 23 Fe 3d 9.68 .
12 Ti 1a 24 Fe 3d 2.83 .
12 Ti 1a 25 Fe 3d 6.94 .
12 Ti 1a 26 Fe 3d 9.68 .
12 Ti 1a 27 Fe 3d 2.83 .
12 Ti 1a 28 Fe 3d 2.77 .
12 Ti 1a 29 Fe 3d 10.45 .
12 Ti 1a 30 Fe 3d 5.66 .
12 Ti 1a 31 Fe 3d 2.77 .
12 Ti 1a 32 Fe 3d 10.45 .
12 Ti 1a 33 Fe 3d 5.66 .
12 Ti 1a 34 Fe 3d 2.77 .
12 Ti 1a 35 Fe 3d 10.45 .
12 Ti 1a 36 Fe 3d 5.66 .
13 Fe 1b 14 Fe 1b 7.92 .
13 Fe 1b 15 Fe 1b 7.92 .
13 Fe 1b 16 Fe 1b 3.97 .
13 Fe 1b 17 Fe 1b 3.98 .
13 Fe 1b 18 Fe 1b 11.88 .
13 Fe 1b 19 Fe 3d 2.50 .
13 Fe 1b 20 Fe 3d 10.05 .
13 Fe 1b 21 Fe 3d 6.08 .
13 Fe 1b 22 Fe 3d 2.50 .
13 Fe 1b 23 Fe 3d 10.05 .
13 Fe 1b 24 Fe 3d 6.08 .
13 Fe 1b 25 Fe 3d 2.50 .
13 Fe 1b 26 Fe 3d 10.05 .
13 Fe 1b 27 Fe 3d 6.08 .
13 Fe 1b 28 Fe 3d 2.49 .
13 Fe 1b 29 Fe 3d 6.08 .
13 Fe 1b 30 Fe 3d 10.03 .
13 Fe 1b 31 Fe 3d 2.49 .
13 Fe 1b 32 Fe 3d 6.08 .
13 Fe 1b 33 Fe 3d 10.03 .
13 Fe 1b 34 Fe 3d 2.49 .
13 Fe 1b 35 Fe 3d 6.08 .
13 Fe 1b 36 Fe 3d 10.03 .
14 Fe 1b 15 Fe 1b 7.91 .
14 Fe 1b 16 Fe 1b 11.86 .
14 Fe 1b 17 Fe 1b 3.94 .
14 Fe 1b 18 Fe 1b 3.96 .
14 Fe 1b 19 Fe 3d 6.03 .
14 Fe 1b 20 Fe 3d 2.48 .
14 Fe 1b 21 Fe 3d 10.03 .
14 Fe 1b 22 Fe 3d 6.03 .
14 Fe 1b 23 Fe 3d 2.48 .
14 Fe 1b 24 Fe 3d 10.03 .
14 Fe 1b 25 Fe 3d 6.03 .
14 Fe 1b 26 Fe 3d 2.48 .
14 Fe 1b 27 Fe 3d 10.03 .
14 Fe 1b 28 Fe 3d 10.06 .
14 Fe 1b 29 Fe 3d 2.46 .
14 Fe 1b 30 Fe 3d 6.07 .
14 Fe 1b 31 Fe 3d 10.06 .
14 Fe 1b 32 Fe 3d 2.46 .
14 Fe 1b 33 Fe 3d 6.07 .
14 Fe 1b 34 Fe 3d 10.06 .
14 Fe 1b 35 Fe 3d 2.46 .
14 Fe 1b 36 Fe 3d 6.07 .
15 Fe 1b 16 Fe 1b 3.95 .
15 Fe 1b 17 Fe 1b 11.85 .
15 Fe 1b 18 Fe 1b 3.95 .
15 Fe 1b 19 Fe 3d 10.08 .
15 Fe 1b 20 Fe 3d 6.06 .
15 Fe 1b 21 Fe 3d 2.46 .
15 Fe 1b 22 Fe 3d 10.08 .
15 Fe 1b 23 Fe 3d 6.06 .
15 Fe 1b 24 Fe 3d 2.46 .
15 Fe 1b 25 Fe 3d 10.08 .
15 Fe 1b 26 Fe 3d 6.06 .
15 Fe 1b 27 Fe 3d 2.46 .
15 Fe 1b 28 Fe 3d 6.05 .
15 Fe 1b 29 Fe 3d 10.02 .
15 Fe 1b 30 Fe 3d 2.46 .
15 Fe 1b 31 Fe 3d 6.05 .
15 Fe 1b 32 Fe 3d 10.02 .
15 Fe 1b 33 Fe 3d 2.46 .
15 Fe 1b 34 Fe 3d 6.05 .
15 Fe 1b 35 Fe 3d 10.02 .
15 Fe 1b 36 Fe 3d 2.46 .
16 Fe 1b 17 Fe 1b 7.95 .
16 Fe 1b 18 Fe 1b 7.90 .
16 Fe 1b 19 Fe 3d 6.19 .
16 Fe 1b 20 Fe 3d 9.94 .
16 Fe 1b 21 Fe 3d 2.40 .
16 Fe 1b 22 Fe 3d 6.19 .
16 Fe 1b 23 Fe 3d 9.94 .
16 Fe 1b 24 Fe 3d 2.40 .
16 Fe 1b 25 Fe 3d 6.19 .
16 Fe 1b 26 Fe 3d 9.94 .
16 Fe 1b 27 Fe 3d 2.40 .
16 Fe 1b 28 Fe 3d 2.39 .
16 Fe 1b 29 Fe 3d 9.99 .
16 Fe 1b 30 Fe 3d 6.13 .
16 Fe 1b 31 Fe 3d 2.39 .
16 Fe 1b 32 Fe 3d 9.99 .
16 Fe 1b 33 Fe 3d 6.13 .
16 Fe 1b 34 Fe 3d 2.39 .
16 Fe 1b 35 Fe 3d 9.99 .
16 Fe 1b 36 Fe 3d 6.13 .
17 Fe 1b 18 Fe 1b 7.90 .
17 Fe 1b 19 Fe 3d 2.39 .
17 Fe 1b 20 Fe 3d 6.13 .
17 Fe 1b 21 Fe 3d 10.00 .
17 Fe 1b 22 Fe 3d 2.39 .
17 Fe 1b 23 Fe 3d 6.13 .
17 Fe 1b 24 Fe 3d 10.00 .
17 Fe 1b 25 Fe 3d 2.39 .
17 Fe 1b 26 Fe 3d 6.13 .
17 Fe 1b 27 Fe 3d 10.00 .
17 Fe 1b 28 Fe 3d 6.19 .
17 Fe 1b 29 Fe 3d 2.40 .
17 Fe 1b 30 Fe 3d 9.95 .
17 Fe 1b 31 Fe 3d 6.19 .
17 Fe 1b 32 Fe 3d 2.40 .
17 Fe 1b 33 Fe 3d 9.95 .
17 Fe 1b 34 Fe 3d 6.19 .
17 Fe 1b 35 Fe 3d 2.40 .
17 Fe 1b 36 Fe 3d 9.95 .
18 Fe 1b 19 Fe 3d 9.93 .
18 Fe 1b 20 Fe 3d 2.41 .
18 Fe 1b 21 Fe 3d 6.13 .
18 Fe 1b 22 Fe 3d 9.93 .
18 Fe 1b 23 Fe 3d 2.41 .
18 Fe 1b 24 Fe 3d 6.13 .
18 Fe 1b 25 Fe 3d 9.93 .
18 Fe 1b 26 Fe 3d 2.41 .
18 Fe 1b 27 Fe 3d 6.13 .
18 Fe 1b 28 Fe 3d 9.94 .
18 Fe 1b 29 Fe 3d 6.14 .
18 Fe 1b 30 Fe 3d 2.41 .
18 Fe 1b 31 Fe 3d 9.94 .
18 Fe 1b 32 Fe 3d 6.14 .
18 Fe 1b 33 Fe 3d 2.41 .
18 Fe 1b 34 Fe 3d 9.94 .
18 Fe 1b 35 Fe 3d 6.14 .
18 Fe 1b 36 Fe 3d 2.41 .
19 Fe 3d 20 Fe 3d 7.89 .
19 Fe 3d 21 Fe 3d 7.97 .
19 Fe 3d 22 Fe 3d 2.38 .
19 Fe 3d 23 Fe 3d 8.23 .
19 Fe 3d 24 Fe 3d 8.32 .
19 Fe 3d 25 Fe 3d 2.38 .
19 Fe 3d 26 Fe 3d 8.23 .
19 Fe 3d 27 Fe 3d 8.32 .
19 Fe 3d 28 Fe 3d 4.95 .
19 Fe 3d 29 Fe 3d 4.75 .
19 Fe 3d 30 Fe 3d 12.09 .
19 Fe 3d 31 Fe 3d 4.34 .
19 Fe 3d 32 Fe 3d 4.11 .
19 Fe 3d 33 Fe 3d 11.85 .
19 Fe 3d 34 Fe 3d 4.34 .
19 Fe 3d 35 Fe 3d 4.11 .
19 Fe 3d 36 Fe 3d 11.85 .
20 Fe 3d 21 Fe 3d 7.90 .
20 Fe 3d 22 Fe 3d 8.23 .
20 Fe 3d 23 Fe 3d 2.36 .
20 Fe 3d 24 Fe 3d 8.25 .
20 Fe 3d 25 Fe 3d 8.23 .
20 Fe 3d 26 Fe 3d 2.36 .
20 Fe 3d 27 Fe 3d 8.25 .
20 Fe 3d 28 Fe 3d 12.09 .
20 Fe 3d 29 Fe 3d 4.89 .
20 Fe 3d 30 Fe 3d 4.77 .
20 Fe 3d 31 Fe 3d 11.86 .
20 Fe 3d 32 Fe 3d 4.27 .
20 Fe 3d 33 Fe 3d 4.13 .
20 Fe 3d 34 Fe 3d 11.86 .
20 Fe 3d 35 Fe 3d 4.27 .
20 Fe 3d 36 Fe 3d 4.13 .
21 Fe 3d 22 Fe 3d 8.32 .
21 Fe 3d 23 Fe 3d 8.25 .
21 Fe 3d 24 Fe 3d 2.37 .
21 Fe 3d 25 Fe 3d 8.32 .
21 Fe 3d 26 Fe 3d 8.25 .
21 Fe 3d 27 Fe 3d 2.37 .
21 Fe 3d 28 Fe 3d 4.76 .
21 Fe 3d 29 Fe 3d 12.14 .
21 Fe 3d 30 Fe 3d 4.88 .
21 Fe 3d 31 Fe 3d 4.12 .
21 Fe 3d 32 Fe 3d 11.91 .
21 Fe 3d 33 Fe 3d 4.26 .
21 Fe 3d 34 Fe 3d 4.12 .
21 Fe 3d 35 Fe 3d 11.91 .
21 Fe 3d 36 Fe 3d 4.26 .
22 Fe 3d 23 Fe 3d 7.89 .
22 Fe 3d 24 Fe 3d 7.97 .
22 Fe 3d 25 Fe 3d 2.38 .
22 Fe 3d 26 Fe 3d 8.23 .
22 Fe 3d 27 Fe 3d 8.32 .
22 Fe 3d 28 Fe 3d 4.34 .
22 Fe 3d 29 Fe 3d 4.11 .
22 Fe 3d 30 Fe 3d 11.85 .
22 Fe 3d 31 Fe 3d 4.95 .
22 Fe 3d 32 Fe 3d 4.75 .
22 Fe 3d 33 Fe 3d 12.09 .
22 Fe 3d 34 Fe 3d 4.34 .
22 Fe 3d 35 Fe 3d 4.11 .
22 Fe 3d 36 Fe 3d 11.85 .
23 Fe 3d 24 Fe 3d 7.90 .
23 Fe 3d 25 Fe 3d 8.23 .
23 Fe 3d 26 Fe 3d 2.36 .
23 Fe 3d 27 Fe 3d 8.25 .
23 Fe 3d 28 Fe 3d 11.86 .
23 Fe 3d 29 Fe 3d 4.27 .
23 Fe 3d 30 Fe 3d 4.13 .
23 Fe 3d 31 Fe 3d 12.09 .
23 Fe 3d 32 Fe 3d 4.89 .
23 Fe 3d 33 Fe 3d 4.77 .
23 Fe 3d 34 Fe 3d 11.86 .
23 Fe 3d 35 Fe 3d 4.27 .
23 Fe 3d 36 Fe 3d 4.13 .
24 Fe 3d 25 Fe 3d 8.32 .
24 Fe 3d 26 Fe 3d 8.25 .
24 Fe 3d 27 Fe 3d 2.37 .
24 Fe 3d 28 Fe 3d 4.12 .
24 Fe 3d 29 Fe 3d 11.91 .
24 Fe 3d 30 Fe 3d 4.26 .
24 Fe 3d 31 Fe 3d 4.76 .
24 Fe 3d 32 Fe 3d 12.14 .
24 Fe 3d 33 Fe 3d 4.88 .
24 Fe 3d 34 Fe 3d 4.12 .
24 Fe 3d 35 Fe 3d 11.91 .
24 Fe 3d 36 Fe 3d 4.26 .
25 Fe 3d 26 Fe 3d 7.89 .
25 Fe 3d 27 Fe 3d 7.97 .
25 Fe 3d 28 Fe 3d 4.34 .
25 Fe 3d 29 Fe 3d 4.11 .
25 Fe 3d 30 Fe 3d 11.85 .
25 Fe 3d 31 Fe 3d 4.34 .
25 Fe 3d 32 Fe 3d 4.11 .
25 Fe 3d 33 Fe 3d 11.85 .
25 Fe 3d 34 Fe 3d 4.95 .
25 Fe 3d 35 Fe 3d 4.75 .
25 Fe 3d 36 Fe 3d 12.09 .
26 Fe 3d 27 Fe 3d 7.90 .
26 Fe 3d 28 Fe 3d 11.86 .
26 Fe 3d 29 Fe 3d 4.27 .
26 Fe 3d 30 Fe 3d 4.13 .
26 Fe 3d 31 Fe 3d 11.86 .
26 Fe 3d 32 Fe 3d 4.27 .
26 Fe 3d 33 Fe 3d 4.13 .
26 Fe 3d 34 Fe 3d 12.09 .
26 Fe 3d 35 Fe 3d 4.89 .
26 Fe 3d 36 Fe 3d 4.77 .
27 Fe 3d 28 Fe 3d 4.12 .
27 Fe 3d 29 Fe 3d 11.91 .
27 Fe 3d 30 Fe 3d 4.26 .
27 Fe 3d 31 Fe 3d 4.12 .
27 Fe 3d 32 Fe 3d 11.91 .
27 Fe 3d 33 Fe 3d 4.26 .
27 Fe 3d 34 Fe 3d 4.76 .
27 Fe 3d 35 Fe 3d 12.14 .
27 Fe 3d 36 Fe 3d 4.88 .
28 Fe 3d 29 Fe 3d 7.95 .
28 Fe 3d 30 Fe 3d 7.89 .
28 Fe 3d 31 Fe 3d 2.38 .
28 Fe 3d 32 Fe 3d 8.30 .
28 Fe 3d 33 Fe 3d 8.24 .
28 Fe 3d 34 Fe 3d 2.38 .
28 Fe 3d 35 Fe 3d 8.30 .
28 Fe 3d 36 Fe 3d 8.24 .
29 Fe 3d 30 Fe 3d 7.91 .
29 Fe 3d 31 Fe 3d 8.30 .
29 Fe 3d 32 Fe 3d 2.38 .
29 Fe 3d 33 Fe 3d 8.26 .
29 Fe 3d 34 Fe 3d 8.30 .
29 Fe 3d 35 Fe 3d 2.38 .
29 Fe 3d 36 Fe 3d 8.26 .
30 Fe 3d 31 Fe 3d 8.24 .
30 Fe 3d 32 Fe 3d 8.26 .
30 Fe 3d 33 Fe 3d 2.38 .
30 Fe 3d 34 Fe 3d 8.24 .
30 Fe 3d 35 Fe 3d 8.26 .
30 Fe 3d 36 Fe 3d 2.38 .
31 Fe 3d 32 Fe 3d 7.95 .
31 Fe 3d 33 Fe 3d 7.89 .
31 Fe 3d 34 Fe 3d 2.38 .
31 Fe 3d 35 Fe 3d 8.30 .
31 Fe 3d 36 Fe 3d 8.24 .
32 Fe 3d 33 Fe 3d 7.91 .
32 Fe 3d 34 Fe 3d 8.30 .
32 Fe 3d 35 Fe 3d 2.38 .
32 Fe 3d 36 Fe 3d 8.26 .
33 Fe 3d 34 Fe 3d 8.24 .
33 Fe 3d 35 Fe 3d 8.26 .
33 Fe 3d 36 Fe 3d 2.38 .
34 Fe 3d 35 Fe 3d 7.95 .
34 Fe 3d 36 Fe 3d 7.89 .
35 Fe 3d 36 Fe 3d 7.91 .
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-1220247
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