Material:

Ti2(FeCo)3

ID:

MMD-704

Explore database:

Compounds with the same formula: Ti2(FeCo)3 (9 entries found)
Compounds with the same elements: Ti-Fe-Co (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

hexagonal

Space group number

187

Hermann-Mauguin

P-6m2

Hall

P -6 2

Point group

-6m2

Structure data:

Normalized formula

Ti2(FeCo)3

The number of formula units per unit cell

3

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

9

Structure search

AGA search

Lattice parameters:

a (Å)

4.7408

b (Å)

4.7408

c (Å)

15.4500

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

300.714

Density (g/cm3)

7.290

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-228.1 meV/atom

Formation energy above hull

120.2 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Ti2(FeCo)3

9 entries found

Compounds with the same elements: Ti-Fe-Co

10 entries found

Binary compounds in Ti-Fe system

4 entries found

Binary compounds in Ti-Co system

7 entries found

Binary compounds in Fe-Co system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

23.23 μB/cell

Averaged magnetic moment

0.97 μB/atom

Magnetic polarization, Js = μ0Ms

0.90 T (= 716.2 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 Fe 2i 0.000000 0.000000 0.126165 1.99 . .
2 Fe 2i 0.000000 0.000000 0.873835 1.99 . .
3 Fe 2i 0.000000 0.000000 0.622823 1.91 . .
4 Fe 2i 0.000000 0.000000 0.377177 1.91 . .
5 Fe 2g 0.333333 0.666667 0.149669 2.65 . .
6 Fe 2g 0.333333 0.666667 0.850331 2.65 . .
7 Fe 3j 0.170073 0.829927 0.000000 1.89 . .
8 Fe 3j 0.170073 0.340147 0.000000 1.89 . .
9 Fe 3j 0.659853 0.829927 0.000000 1.89 . .
10 Co 6n 0.831947 0.168053 0.749157 1.06 . .
11 Co 6n 0.831947 0.663894 0.749157 1.06 . .
12 Co 6n 0.336106 0.168053 0.749157 1.06 . .
13 Co 6n 0.831947 0.168053 0.250843 1.06 . .
14 Co 6n 0.831947 0.663894 0.250843 1.06 . .
15 Co 6n 0.336106 0.168053 0.250843 1.06 . .
16 Co 3k 0.170251 0.829749 0.500000 0.95 . .
17 Co 3k 0.170251 0.340502 0.500000 0.95 . .
18 Co 3k 0.659498 0.829749 0.500000 0.95 . .
19 Ti 2g 0.333333 0.666667 0.327172 -0.46 . .
20 Ti 2g 0.333333 0.666667 0.672828 -0.46 . .
21 Ti 2h 0.666667 0.333333 0.593648 -0.51 . .
22 Ti 2h 0.666667 0.333333 0.406352 -0.51 . .
23 Ti 2h 0.666667 0.333333 0.899916 -0.55 . .
24 Ti 2h 0.666667 0.333333 0.100084 -0.55 . .
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 Fe 2i 2 Fe 2i 3.90 .
1 Fe 2i 3 Fe 2i 7.67 .
1 Fe 2i 4 Fe 2i 3.88 .
1 Fe 2i 5 Fe 2g 2.76 .
1 Fe 2i 6 Fe 2g 5.06 .
1 Fe 2i 7 Fe 3j 2.40 .
1 Fe 2i 8 Fe 3j 2.40 .
1 Fe 2i 9 Fe 3j 2.40 .
1 Fe 2i 10 Co 6n 5.99 .
1 Fe 2i 11 Co 6n 5.99 .
1 Fe 2i 12 Co 6n 5.99 .
1 Fe 2i 13 Co 6n 2.37 .
1 Fe 2i 14 Co 6n 2.37 .
1 Fe 2i 15 Co 6n 2.37 .
1 Fe 2i 16 Co 3k 5.94 .
1 Fe 2i 17 Co 3k 5.94 .
1 Fe 2i 18 Co 3k 5.94 .
1 Fe 2i 19 Ti 2g 4.14 .
1 Fe 2i 20 Ti 2g 7.52 .
1 Fe 2i 21 Ti 2h 7.72 .
1 Fe 2i 22 Ti 2h 5.12 .
1 Fe 2i 23 Ti 2h 4.44 .
1 Fe 2i 24 Ti 2h 2.77 .
2 Fe 2i 3 Fe 2i 3.88 .
2 Fe 2i 4 Fe 2i 7.67 .
2 Fe 2i 5 Fe 2g 5.06 .
2 Fe 2i 6 Fe 2g 2.76 .
2 Fe 2i 7 Fe 3j 2.40 .
2 Fe 2i 8 Fe 3j 2.40 .
2 Fe 2i 9 Fe 3j 2.40 .
2 Fe 2i 10 Co 6n 2.37 .
2 Fe 2i 11 Co 6n 2.37 .
2 Fe 2i 12 Co 6n 2.37 .
2 Fe 2i 13 Co 6n 5.99 .
2 Fe 2i 14 Co 6n 5.99 .
2 Fe 2i 15 Co 6n 5.99 .
2 Fe 2i 16 Co 3k 5.94 .
2 Fe 2i 17 Co 3k 5.94 .
2 Fe 2i 18 Co 3k 5.94 .
2 Fe 2i 19 Ti 2g 7.52 .
2 Fe 2i 20 Ti 2g 4.14 .
2 Fe 2i 21 Ti 2h 5.12 .
2 Fe 2i 22 Ti 2h 7.72 .
2 Fe 2i 23 Ti 2h 2.77 .
2 Fe 2i 24 Ti 2h 4.44 .
3 Fe 2i 4 Fe 2i 3.80 .
3 Fe 2i 5 Fe 2g 7.81 .
3 Fe 2i 6 Fe 2g 4.45 .
3 Fe 2i 7 Fe 3j 5.99 .
3 Fe 2i 8 Fe 3j 5.99 .
3 Fe 2i 9 Fe 3j 5.99 .
3 Fe 2i 10 Co 6n 2.39 .
3 Fe 2i 11 Co 6n 2.39 .
3 Fe 2i 12 Co 6n 2.39 .
3 Fe 2i 13 Co 6n 5.91 .
3 Fe 2i 14 Co 6n 5.91 .
3 Fe 2i 15 Co 6n 5.91 .
3 Fe 2i 16 Co 3k 2.36 .
3 Fe 2i 17 Co 3k 2.36 .
3 Fe 2i 18 Co 3k 2.36 .
3 Fe 2i 19 Ti 2g 5.33 .
3 Fe 2i 20 Ti 2g 2.84 .
3 Fe 2i 21 Ti 2h 2.77 .
3 Fe 2i 22 Ti 2h 4.32 .
3 Fe 2i 23 Ti 2h 5.08 .
3 Fe 2i 24 Ti 2h 7.87 .
4 Fe 2i 5 Fe 2g 4.45 .
4 Fe 2i 6 Fe 2g 7.81 .
4 Fe 2i 7 Fe 3j 5.99 .
4 Fe 2i 8 Fe 3j 5.99 .
4 Fe 2i 9 Fe 3j 5.99 .
4 Fe 2i 10 Co 6n 5.91 .
4 Fe 2i 11 Co 6n 5.91 .
4 Fe 2i 12 Co 6n 5.91 .
4 Fe 2i 13 Co 6n 2.39 .
4 Fe 2i 14 Co 6n 2.39 .
4 Fe 2i 15 Co 6n 2.39 .
4 Fe 2i 16 Co 3k 2.36 .
4 Fe 2i 17 Co 3k 2.36 .
4 Fe 2i 18 Co 3k 2.36 .
4 Fe 2i 19 Ti 2g 2.84 .
4 Fe 2i 20 Ti 2g 5.33 .
4 Fe 2i 21 Ti 2h 4.32 .
4 Fe 2i 22 Ti 2h 2.77 .
4 Fe 2i 23 Ti 2h 7.87 .
4 Fe 2i 24 Ti 2h 5.08 .
5 Fe 2g 6 Fe 2g 4.62 .
5 Fe 2g 7 Fe 3j 2.67 .
5 Fe 2g 8 Fe 3j 2.67 .
5 Fe 2g 9 Fe 3j 2.67 .
5 Fe 2g 10 Co 6n 6.63 .
5 Fe 2g 11 Co 6n 6.63 .
5 Fe 2g 12 Co 6n 6.63 .
5 Fe 2g 13 Co 6n 2.84 .
5 Fe 2g 14 Co 6n 2.84 .
5 Fe 2g 15 Co 6n 2.84 .
5 Fe 2g 16 Co 3k 5.58 .
5 Fe 2g 17 Co 3k 5.58 .
5 Fe 2g 18 Co 3k 5.58 .
5 Fe 2g 19 Ti 2g 2.74 .
5 Fe 2g 20 Ti 2g 7.37 .
5 Fe 2g 21 Ti 2h 7.39 .
5 Fe 2g 22 Ti 2h 4.82 .
5 Fe 2g 23 Ti 2h 4.73 .
5 Fe 2g 24 Ti 2h 2.84 .
6 Fe 2g 7 Fe 3j 2.67 .
6 Fe 2g 8 Fe 3j 2.67 .
6 Fe 2g 9 Fe 3j 2.67 .
6 Fe 2g 10 Co 6n 2.84 .
6 Fe 2g 11 Co 6n 2.84 .
6 Fe 2g 12 Co 6n 2.84 .
6 Fe 2g 13 Co 6n 6.63 .
6 Fe 2g 14 Co 6n 6.63 .
6 Fe 2g 15 Co 6n 6.63 .
6 Fe 2g 16 Co 3k 5.58 .
6 Fe 2g 17 Co 3k 5.58 .
6 Fe 2g 18 Co 3k 5.58 .
6 Fe 2g 19 Ti 2g 7.37 .
6 Fe 2g 20 Ti 2g 2.74 .
6 Fe 2g 21 Ti 2h 4.82 .
6 Fe 2g 22 Ti 2h 7.39 .
6 Fe 2g 23 Ti 2h 2.84 .
6 Fe 2g 24 Ti 2h 4.73 .
7 Fe 3j 8 Fe 3j 2.32 .
7 Fe 3j 9 Fe 3j 2.32 .
7 Fe 3j 10 Co 6n 4.73 .
7 Fe 3j 11 Co 6n 4.12 .
7 Fe 3j 12 Co 6n 4.12 .
7 Fe 3j 13 Co 6n 4.73 .
7 Fe 3j 14 Co 6n 4.12 .
7 Fe 3j 15 Co 6n 4.12 .
7 Fe 3j 16 Co 3k 7.73 .
7 Fe 3j 17 Co 3k 8.07 .
7 Fe 3j 18 Co 3k 8.07 .
7 Fe 3j 19 Ti 2g 5.23 .
7 Fe 3j 20 Ti 2g 5.23 .
7 Fe 3j 21 Ti 2h 6.71 .
7 Fe 3j 22 Ti 2h 6.71 .
7 Fe 3j 23 Ti 2h 2.83 .
7 Fe 3j 24 Ti 2h 2.83 .
8 Fe 3j 9 Fe 3j 2.32 .
8 Fe 3j 10 Co 6n 4.12 .
8 Fe 3j 11 Co 6n 4.73 .
8 Fe 3j 12 Co 6n 4.12 .
8 Fe 3j 13 Co 6n 4.12 .
8 Fe 3j 14 Co 6n 4.73 .
8 Fe 3j 15 Co 6n 4.12 .
8 Fe 3j 16 Co 3k 8.07 .
8 Fe 3j 17 Co 3k 7.73 .
8 Fe 3j 18 Co 3k 8.07 .
8 Fe 3j 19 Ti 2g 5.23 .
8 Fe 3j 20 Ti 2g 5.23 .
8 Fe 3j 21 Ti 2h 6.71 .
8 Fe 3j 22 Ti 2h 6.71 .
8 Fe 3j 23 Ti 2h 2.83 .
8 Fe 3j 24 Ti 2h 2.83 .
9 Fe 3j 10 Co 6n 4.12 .
9 Fe 3j 11 Co 6n 4.12 .
9 Fe 3j 12 Co 6n 4.73 .
9 Fe 3j 13 Co 6n 4.12 .
9 Fe 3j 14 Co 6n 4.12 .
9 Fe 3j 15 Co 6n 4.73 .
9 Fe 3j 16 Co 3k 8.07 .
9 Fe 3j 17 Co 3k 8.07 .
9 Fe 3j 18 Co 3k 7.73 .
9 Fe 3j 19 Ti 2g 5.23 .
9 Fe 3j 20 Ti 2g 5.23 .
9 Fe 3j 21 Ti 2h 6.71 .
9 Fe 3j 22 Ti 2h 6.71 .
9 Fe 3j 23 Ti 2h 2.83 .
9 Fe 3j 24 Ti 2h 2.83 .
10 Co 6n 11 Co 6n 2.35 .
10 Co 6n 12 Co 6n 2.35 .
10 Co 6n 13 Co 6n 7.70 .
10 Co 6n 14 Co 6n 8.05 .
10 Co 6n 15 Co 6n 8.05 .
10 Co 6n 16 Co 3k 4.71 .
10 Co 6n 17 Co 3k 4.09 .
10 Co 6n 18 Co 3k 4.09 .
10 Co 6n 19 Ti 2g 6.94 .
10 Co 6n 20 Ti 2g 2.65 .
10 Co 6n 21 Ti 2h 2.76 .
10 Co 6n 22 Ti 2h 5.47 .
10 Co 6n 23 Ti 2h 2.70 .
10 Co 6n 24 Ti 2h 5.59 .
11 Co 6n 12 Co 6n 2.35 .
11 Co 6n 13 Co 6n 8.05 .
11 Co 6n 14 Co 6n 7.70 .
11 Co 6n 15 Co 6n 8.05 .
11 Co 6n 16 Co 3k 4.09 .
11 Co 6n 17 Co 3k 4.71 .
11 Co 6n 18 Co 3k 4.09 .
11 Co 6n 19 Ti 2g 6.94 .
11 Co 6n 20 Ti 2g 2.65 .
11 Co 6n 21 Ti 2h 2.76 .
11 Co 6n 22 Ti 2h 5.47 .
11 Co 6n 23 Ti 2h 2.70 .
11 Co 6n 24 Ti 2h 5.59 .
12 Co 6n 13 Co 6n 8.05 .
12 Co 6n 14 Co 6n 8.05 .
12 Co 6n 15 Co 6n 7.70 .
12 Co 6n 16 Co 3k 4.09 .
12 Co 6n 17 Co 3k 4.09 .
12 Co 6n 18 Co 3k 4.71 .
12 Co 6n 19 Ti 2g 6.94 .
12 Co 6n 20 Ti 2g 2.65 .
12 Co 6n 21 Ti 2h 2.76 .
12 Co 6n 22 Ti 2h 5.47 .
12 Co 6n 23 Ti 2h 2.70 .
12 Co 6n 24 Ti 2h 5.59 .
13 Co 6n 14 Co 6n 2.35 .
13 Co 6n 15 Co 6n 2.35 .
13 Co 6n 16 Co 3k 4.71 .
13 Co 6n 17 Co 3k 4.09 .
13 Co 6n 18 Co 3k 4.09 .
13 Co 6n 19 Ti 2g 2.65 .
13 Co 6n 20 Ti 2g 6.94 .
13 Co 6n 21 Ti 2h 5.47 .
13 Co 6n 22 Ti 2h 2.76 .
13 Co 6n 23 Ti 2h 5.59 .
13 Co 6n 24 Ti 2h 2.70 .
14 Co 6n 15 Co 6n 2.35 .
14 Co 6n 16 Co 3k 4.09 .
14 Co 6n 17 Co 3k 4.71 .
14 Co 6n 18 Co 3k 4.09 .
14 Co 6n 19 Ti 2g 2.65 .
14 Co 6n 20 Ti 2g 6.94 .
14 Co 6n 21 Ti 2h 5.47 .
14 Co 6n 22 Ti 2h 2.76 .
14 Co 6n 23 Ti 2h 5.59 .
14 Co 6n 24 Ti 2h 2.70 .
15 Co 6n 16 Co 3k 4.09 .
15 Co 6n 17 Co 3k 4.09 .
15 Co 6n 18 Co 3k 4.71 .
15 Co 6n 19 Ti 2g 2.65 .
15 Co 6n 20 Ti 2g 6.94 .
15 Co 6n 21 Ti 2h 5.47 .
15 Co 6n 22 Ti 2h 2.76 .
15 Co 6n 23 Ti 2h 5.59 .
15 Co 6n 24 Ti 2h 2.70 .
16 Co 3k 17 Co 3k 2.32 .
16 Co 3k 18 Co 3k 2.32 .
16 Co 3k 19 Ti 2g 2.99 .
16 Co 3k 20 Ti 2g 2.99 .
16 Co 3k 21 Ti 2h 2.78 .
16 Co 3k 22 Ti 2h 2.78 .
16 Co 3k 23 Ti 2h 6.62 .
16 Co 3k 24 Ti 2h 6.62 .
17 Co 3k 18 Co 3k 2.32 .
17 Co 3k 19 Ti 2g 2.99 .
17 Co 3k 20 Ti 2g 2.99 .
17 Co 3k 21 Ti 2h 2.78 .
17 Co 3k 22 Ti 2h 2.78 .
17 Co 3k 23 Ti 2h 6.62 .
17 Co 3k 24 Ti 2h 6.62 .
18 Co 3k 19 Ti 2g 2.99 .
18 Co 3k 20 Ti 2g 2.99 .
18 Co 3k 21 Ti 2h 2.78 .
18 Co 3k 22 Ti 2h 2.78 .
18 Co 3k 23 Ti 2h 6.62 .
18 Co 3k 24 Ti 2h 6.62 .
19 Ti 2g 20 Ti 2g 5.34 .
19 Ti 2g 21 Ti 2h 4.94 .
19 Ti 2g 22 Ti 2h 3.00 .
19 Ti 2g 23 Ti 2h 7.15 .
19 Ti 2g 24 Ti 2h 4.45 .
20 Ti 2g 21 Ti 2h 3.00 .
20 Ti 2g 22 Ti 2h 4.94 .
20 Ti 2g 23 Ti 2h 4.45 .
20 Ti 2g 24 Ti 2h 7.15 .
21 Ti 2h 22 Ti 2h 2.89 .
21 Ti 2h 23 Ti 2h 4.73 .
21 Ti 2h 24 Ti 2h 7.63 .
22 Ti 2h 23 Ti 2h 7.63 .
22 Ti 2h 24 Ti 2h 4.73 .
23 Ti 2h 24 Ti 2h 3.09 .
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

J. Phys. D: Appl. Phys. 49, 175002 (2016). DOI: 10.1088/0022-3727/49/17/175002
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