Material:

Ti2(FeCo)3

ID:

MMD-709

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

monoclinic

Space group number

8

Hermann-Mauguin

Cm

Hall

C -2y

Point group

m

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

20

Structure search

AGA search

Lattice parameters:

a (Å)

4.7400

b (Å)

4.7407

c (Å)

15.4500

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

300.663

Density (g/cm3)

7.291

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-226.2 meV/atom

Formation energy above hull

122.1 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

23.82 μB/cell

Averaged magnetic moment

0.99 μB/atom

Magnetic polarization, Js = μ0Ms

0.92 T (= 732.1 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 1a -0.004447 0.004525 0.126278 2.06 . .
2 Fe 1a -0.000283 0.000139 0.874272 1.99 . .
3 Fe 1a -0.003706 0.003731 0.623101 1.83 . .
4 Fe 1a -0.000899 0.000988 0.377172 1.91 . .
5 Fe 1a 0.337415 0.662671 0.149816 2.65 . .
6 Fe 1a 0.337685 0.662240 0.850424 2.68 . .
7 Fe 2b 0.168405 0.341280 0.000163 2.01 . .
8 Fe 2b 0.658787 0.831593 0.000162 2.01 . .
9 Fe 1a 0.837740 0.162132 0.748452 1.84 . .
10 Co 2b 0.839213 0.655392 0.749370 1.11 . .
11 Co 2b 0.344515 0.160735 0.749381 1.11 . .
12 Co 1a 0.827479 0.172461 0.252529 1.04 . .
13 Co 2b 0.827711 0.667662 0.250635 1.07 . .
14 Co 2b 0.332294 0.172312 0.250626 1.07 . .
15 Co 1a 0.169327 0.830637 0.499655 0.93 . .
16 Co 1a 0.168636 0.831393 0.000385 1.38 . .
17 Co 2b 0.168921 0.340836 0.499899 0.93 . .
18 Co 2b 0.659187 0.831069 0.499880 0.93 . .
19 Ti 1a 0.329205 0.670808 0.327841 -0.47 . .
20 Ti 1a 0.336643 0.663311 0.670486 -0.49 . .
21 Ti 1a 0.669059 0.330957 0.592842 -0.51 . .
22 Ti 1a 0.663987 0.336020 0.406146 -0.50 . .
23 Ti 1a 0.667173 0.332843 0.900332 -0.54 . .
24 Ti 1a 0.665954 0.334267 0.100154 -0.53 . .
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 1a 2 Fe 1a 3.89 .
1 Fe 1a 3 Fe 1a 7.68 .
1 Fe 1a 4 Fe 1a 3.88 .
1 Fe 1a 5 Fe 1a 2.73 .
1 Fe 1a 6 Fe 1a 5.05 .
1 Fe 1a 7 Fe 2b 2.39 .
1 Fe 1a 8 Fe 2b 2.39 .
1 Fe 1a 9 Fe 1a 5.98 .
1 Fe 1a 10 Co 2b 6.00 .
1 Fe 1a 11 Co 2b 6.00 .
1 Fe 1a 12 Co 1a 2.39 .
1 Fe 1a 13 Co 2b 2.37 .
1 Fe 1a 14 Co 2b 2.37 .
1 Fe 1a 15 Co 1a 5.94 .
1 Fe 1a 16 Co 1a 2.41 .
1 Fe 1a 17 Co 2b 5.94 .
1 Fe 1a 18 Co 2b 5.94 .
1 Fe 1a 19 Ti 1a 4.14 .
1 Fe 1a 20 Ti 1a 7.54 .
1 Fe 1a 21 Ti 1a 7.69 .
1 Fe 1a 22 Ti 1a 5.11 .
1 Fe 1a 23 Ti 1a 4.41 .
1 Fe 1a 24 Ti 1a 2.74 .
2 Fe 1a 3 Fe 1a 3.88 .
2 Fe 1a 4 Fe 1a 7.68 .
2 Fe 1a 5 Fe 1a 5.05 .
2 Fe 1a 6 Fe 1a 2.74 .
2 Fe 1a 7 Fe 2b 2.40 .
2 Fe 1a 8 Fe 2b 2.40 .
2 Fe 1a 9 Fe 1a 2.36 .
2 Fe 1a 10 Co 2b 2.39 .
2 Fe 1a 11 Co 2b 2.39 .
2 Fe 1a 12 Co 1a 6.01 .
2 Fe 1a 13 Co 2b 5.97 .
2 Fe 1a 14 Co 2b 5.97 .
2 Fe 1a 15 Co 1a 5.95 .
2 Fe 1a 16 Co 1a 2.39 .
2 Fe 1a 17 Co 2b 5.95 .
2 Fe 1a 18 Co 2b 5.95 .
2 Fe 1a 19 Ti 1a 7.51 .
2 Fe 1a 20 Ti 1a 4.16 .
2 Fe 1a 21 Ti 1a 5.13 .
2 Fe 1a 22 Ti 1a 7.73 .
2 Fe 1a 23 Ti 1a 2.76 .
2 Fe 1a 24 Ti 1a 4.43 .
3 Fe 1a 4 Fe 1a 3.80 .
3 Fe 1a 5 Fe 1a 7.80 .
3 Fe 1a 6 Fe 1a 4.43 .
3 Fe 1a 7 Fe 2b 5.99 .
3 Fe 1a 8 Fe 2b 5.99 .
3 Fe 1a 9 Fe 1a 2.33 .
3 Fe 1a 10 Co 2b 2.42 .
3 Fe 1a 11 Co 2b 2.42 .
3 Fe 1a 12 Co 1a 5.89 .
3 Fe 1a 13 Co 2b 5.92 .
3 Fe 1a 14 Co 2b 5.92 .
3 Fe 1a 15 Co 1a 2.38 .
3 Fe 1a 16 Co 1a 6.00 .
3 Fe 1a 17 Co 2b 2.35 .
3 Fe 1a 18 Co 2b 2.35 .
3 Fe 1a 19 Ti 1a 5.32 .
3 Fe 1a 20 Ti 1a 2.81 .
3 Fe 1a 21 Ti 1a 2.73 .
3 Fe 1a 22 Ti 1a 4.32 .
3 Fe 1a 23 Ti 1a 5.06 .
3 Fe 1a 24 Ti 1a 7.85 .
4 Fe 1a 5 Fe 1a 4.44 .
4 Fe 1a 6 Fe 1a 7.80 .
4 Fe 1a 7 Fe 2b 5.99 .
4 Fe 1a 8 Fe 2b 5.99 .
4 Fe 1a 9 Fe 1a 5.89 .
4 Fe 1a 10 Co 2b 5.92 .
4 Fe 1a 11 Co 2b 5.92 .
4 Fe 1a 12 Co 1a 2.39 .
4 Fe 1a 13 Co 2b 2.39 .
4 Fe 1a 14 Co 2b 2.39 .
4 Fe 1a 15 Co 1a 2.35 .
4 Fe 1a 16 Co 1a 5.99 .
4 Fe 1a 17 Co 2b 2.35 .
4 Fe 1a 18 Co 2b 2.35 .
4 Fe 1a 19 Ti 1a 2.82 .
4 Fe 1a 20 Ti 1a 5.29 .
4 Fe 1a 21 Ti 1a 4.29 .
4 Fe 1a 22 Ti 1a 2.77 .
4 Fe 1a 23 Ti 1a 7.85 .
4 Fe 1a 24 Ti 1a 5.08 .
5 Fe 1a 6 Fe 1a 4.63 .
5 Fe 1a 7 Fe 2b 2.66 .
5 Fe 1a 8 Fe 2b 2.66 .
5 Fe 1a 9 Fe 1a 6.64 .
5 Fe 1a 10 Co 2b 6.62 .
5 Fe 1a 11 Co 2b 6.62 .
5 Fe 1a 12 Co 1a 2.85 .
5 Fe 1a 13 Co 2b 2.79 .
5 Fe 1a 14 Co 2b 2.79 .
5 Fe 1a 15 Co 1a 5.58 .
5 Fe 1a 16 Co 1a 2.69 .
5 Fe 1a 17 Co 2b 5.57 .
5 Fe 1a 18 Co 2b 5.57 .
5 Fe 1a 19 Ti 1a 2.75 .
5 Fe 1a 20 Ti 1a 7.41 .
5 Fe 1a 21 Ti 1a 7.37 .
5 Fe 1a 22 Ti 1a 4.78 .
5 Fe 1a 23 Ti 1a 4.71 .
5 Fe 1a 24 Ti 1a 2.80 .
6 Fe 1a 7 Fe 2b 2.66 .
6 Fe 1a 8 Fe 2b 2.66 .
6 Fe 1a 9 Fe 1a 2.85 .
6 Fe 1a 10 Co 2b 2.82 .
6 Fe 1a 11 Co 2b 2.82 .
6 Fe 1a 12 Co 1a 6.65 .
6 Fe 1a 13 Co 2b 6.60 .
6 Fe 1a 14 Co 2b 6.60 .
6 Fe 1a 15 Co 1a 5.59 .
6 Fe 1a 16 Co 1a 2.70 .
6 Fe 1a 17 Co 2b 5.57 .
6 Fe 1a 18 Co 2b 5.57 .
6 Fe 1a 19 Ti 1a 7.38 .
6 Fe 1a 20 Ti 1a 2.78 .
6 Fe 1a 21 Ti 1a 4.82 .
6 Fe 1a 22 Ti 1a 7.37 .
6 Fe 1a 23 Ti 1a 2.81 .
6 Fe 1a 24 Ti 1a 4.71 .
7 Fe 2b 8 Fe 2b 2.32 .
7 Fe 2b 9 Fe 1a 4.12 .
7 Fe 2b 10 Co 2b 4.69 .
7 Fe 2b 11 Co 2b 4.14 .
7 Fe 2b 12 Co 1a 4.14 .
7 Fe 2b 13 Co 2b 4.72 .
7 Fe 2b 14 Co 2b 4.10 .
7 Fe 2b 15 Co 1a 8.06 .
7 Fe 2b 16 Co 1a 2.32 .
7 Fe 2b 17 Co 2b 7.72 .
7 Fe 2b 18 Co 2b 8.06 .
7 Fe 2b 19 Ti 1a 5.24 .
7 Fe 2b 20 Ti 1a 5.26 .
7 Fe 2b 21 Ti 1a 6.72 .
7 Fe 2b 22 Ti 1a 6.70 .
7 Fe 2b 23 Ti 1a 2.82 .
7 Fe 2b 24 Ti 1a 2.82 .
8 Fe 2b 9 Fe 1a 4.12 .
8 Fe 2b 10 Co 2b 4.14 .
8 Fe 2b 11 Co 2b 4.69 .
8 Fe 2b 12 Co 1a 4.14 .
8 Fe 2b 13 Co 2b 4.10 .
8 Fe 2b 14 Co 2b 4.72 .
8 Fe 2b 15 Co 1a 8.06 .
8 Fe 2b 16 Co 1a 2.32 .
8 Fe 2b 17 Co 2b 8.06 .
8 Fe 2b 18 Co 2b 7.72 .
8 Fe 2b 19 Ti 1a 5.24 .
8 Fe 2b 20 Ti 1a 5.26 .
8 Fe 2b 21 Ti 1a 6.72 .
8 Fe 2b 22 Ti 1a 6.70 .
8 Fe 2b 23 Ti 1a 2.82 .
8 Fe 2b 24 Ti 1a 2.83 .
9 Fe 1a 10 Co 2b 2.33 .
9 Fe 1a 11 Co 2b 2.33 .
9 Fe 1a 12 Co 1a 7.66 .
9 Fe 1a 13 Co 2b 8.03 .
9 Fe 1a 14 Co 2b 8.03 .
9 Fe 1a 15 Co 1a 4.71 .
9 Fe 1a 16 Co 1a 4.75 .
9 Fe 1a 17 Co 2b 4.07 .
9 Fe 1a 18 Co 2b 4.07 .
9 Fe 1a 19 Ti 1a 6.92 .
9 Fe 1a 20 Ti 1a 2.66 .
9 Fe 1a 21 Ti 1a 2.77 .
9 Fe 1a 22 Ti 1a 5.48 .
9 Fe 1a 23 Ti 1a 2.73 .
9 Fe 1a 24 Ti 1a 5.61 .
10 Co 2b 11 Co 2b 2.34 .
10 Co 2b 12 Co 1a 8.00 .
10 Co 2b 13 Co 2b 7.71 .
10 Co 2b 14 Co 2b 8.06 .
10 Co 2b 15 Co 1a 4.09 .
10 Co 2b 16 Co 1a 4.11 .
10 Co 2b 17 Co 2b 4.67 .
10 Co 2b 18 Co 2b 4.12 .
10 Co 2b 19 Ti 1a 6.90 .
10 Co 2b 20 Ti 1a 2.64 .
10 Co 2b 21 Ti 1a 2.76 .
10 Co 2b 22 Ti 1a 5.46 .
10 Co 2b 23 Ti 1a 2.68 .
10 Co 2b 24 Ti 1a 5.58 .
11 Co 2b 12 Co 1a 8.00 .
11 Co 2b 13 Co 2b 8.06 .
11 Co 2b 14 Co 2b 7.71 .
11 Co 2b 15 Co 1a 4.09 .
11 Co 2b 16 Co 1a 4.11 .
11 Co 2b 17 Co 2b 4.12 .
11 Co 2b 18 Co 2b 4.68 .
11 Co 2b 19 Ti 1a 6.90 .
11 Co 2b 20 Ti 1a 2.64 .
11 Co 2b 21 Ti 1a 2.76 .
11 Co 2b 22 Ti 1a 5.46 .
11 Co 2b 23 Ti 1a 2.68 .
11 Co 2b 24 Ti 1a 5.58 .
12 Co 1a 13 Co 2b 2.35 .
12 Co 1a 14 Co 2b 2.35 .
12 Co 1a 15 Co 1a 4.68 .
12 Co 1a 16 Co 1a 4.74 .
12 Co 1a 17 Co 2b 4.07 .
12 Co 1a 18 Co 2b 4.07 .
12 Co 1a 19 Ti 1a 2.64 .
12 Co 1a 20 Ti 1a 6.88 .
12 Co 1a 21 Ti 1a 5.42 .
12 Co 1a 22 Ti 1a 2.73 .
12 Co 1a 23 Ti 1a 5.60 .
12 Co 1a 24 Ti 1a 2.70 .
13 Co 2b 14 Co 2b 2.35 .
13 Co 2b 15 Co 1a 4.10 .
13 Co 2b 16 Co 1a 4.11 .
13 Co 2b 17 Co 2b 4.71 .
13 Co 2b 18 Co 2b 4.08 .
13 Co 2b 19 Ti 1a 2.65 .
13 Co 2b 20 Ti 1a 6.89 .
13 Co 2b 21 Ti 1a 5.47 .
13 Co 2b 22 Ti 1a 2.76 .
13 Co 2b 23 Ti 1a 5.58 .
13 Co 2b 24 Ti 1a 2.70 .
14 Co 2b 15 Co 1a 4.10 .
14 Co 2b 16 Co 1a 4.11 .
14 Co 2b 17 Co 2b 4.09 .
14 Co 2b 18 Co 2b 4.71 .
14 Co 2b 19 Ti 1a 2.65 .
14 Co 2b 20 Ti 1a 6.89 .
14 Co 2b 21 Ti 1a 5.47 .
14 Co 2b 22 Ti 1a 2.76 .
14 Co 2b 23 Ti 1a 5.58 .
14 Co 2b 24 Ti 1a 2.70 .
15 Co 1a 16 Co 1a 7.71 .
15 Co 1a 17 Co 2b 2.32 .
15 Co 1a 18 Co 2b 2.32 .
15 Co 1a 19 Ti 1a 2.96 .
15 Co 1a 20 Ti 1a 2.98 .
15 Co 1a 21 Ti 1a 2.77 .
15 Co 1a 22 Ti 1a 2.78 .
15 Co 1a 23 Ti 1a 6.63 .
15 Co 1a 24 Ti 1a 6.61 .
16 Co 1a 17 Co 2b 8.06 .
16 Co 1a 18 Co 2b 8.06 .
16 Co 1a 19 Ti 1a 5.23 .
16 Co 1a 20 Ti 1a 5.28 .
16 Co 1a 21 Ti 1a 6.73 .
16 Co 1a 22 Ti 1a 6.70 .
16 Co 1a 23 Ti 1a 2.83 .
16 Co 1a 24 Ti 1a 2.83 .
17 Co 2b 18 Co 2b 2.32 .
17 Co 2b 19 Ti 1a 2.98 .
17 Co 2b 20 Ti 1a 2.95 .
17 Co 2b 21 Ti 1a 2.75 .
17 Co 2b 22 Ti 1a 2.77 .
17 Co 2b 23 Ti 1a 6.62 .
17 Co 2b 24 Ti 1a 6.61 .
18 Co 2b 19 Ti 1a 2.98 .
18 Co 2b 20 Ti 1a 2.95 .
18 Co 2b 21 Ti 1a 2.75 .
18 Co 2b 22 Ti 1a 2.77 .
18 Co 2b 23 Ti 1a 6.62 .
18 Co 2b 24 Ti 1a 6.61 .
19 Ti 1a 20 Ti 1a 5.29 .
19 Ti 1a 21 Ti 1a 4.91 .
19 Ti 1a 22 Ti 1a 2.99 .
19 Ti 1a 23 Ti 1a 7.14 .
19 Ti 1a 24 Ti 1a 4.45 .
20 Ti 1a 21 Ti 1a 2.98 .
20 Ti 1a 22 Ti 1a 4.89 .
20 Ti 1a 23 Ti 1a 4.47 .
20 Ti 1a 24 Ti 1a 7.17 .
21 Ti 1a 22 Ti 1a 2.88 .
21 Ti 1a 23 Ti 1a 4.75 .
21 Ti 1a 24 Ti 1a 7.61 .
22 Ti 1a 23 Ti 1a 7.64 .
22 Ti 1a 24 Ti 1a 4.73 .
23 Ti 1a 24 Ti 1a 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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