Material:

Ti2(FeCo)3

ID:

MMD-712

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)

-216.5 meV/atom

Formation energy above hull

131.8 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

23.67 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 -0.000458 0.000466 0.126043 2.07 . .
2 Fe 1a 0.000890 -0.000883 0.874697 2.02 . .
3 Fe 1a 0.000717 -0.000717 0.621917 1.78 . .
4 Fe 1a 0.003602 -0.003600 0.377686 1.89 . .
5 Fe 1a 0.831668 0.168362 0.749539 1.92 . .
6 Fe 1a 0.340794 0.659215 0.851575 2.67 . .
7 Fe 1a 0.165353 0.834647 0.499648 1.65 . .
8 Fe 2b 0.169088 0.340062 0.000663 2.03 . .
9 Fe 2b 0.659949 0.830922 0.000663 2.03 . .
10 Co 1a 0.341851 0.658127 0.148153 1.68 . .
11 Co 2b 0.833085 0.661457 0.749666 1.12 . .
12 Co 2b 0.338543 0.166918 0.749666 1.12 . .
13 Co 1a 0.829698 0.170297 0.250633 1.03 . .
14 Co 2b 0.828871 0.665531 0.250457 1.07 . .
15 Co 2b 0.334460 0.171115 0.250446 1.07 . .
16 Co 1a 0.169945 0.830063 0.000686 1.35 . .
17 Co 2b 0.163535 0.347548 0.499513 0.97 . .
18 Co 2b 0.652454 0.836468 0.499513 0.97 . .
19 Ti 1a 0.331860 0.668142 0.325270 -0.47 . .
20 Ti 1a 0.332924 0.667074 0.670821 -0.49 . .
21 Ti 1a 0.667851 0.332149 0.593029 -0.54 . .
22 Ti 1a 0.666060 0.333943 0.406077 -0.51 . .
23 Ti 1a 0.668254 0.331755 0.901443 -0.54 . .
24 Ti 1a 0.669006 0.330940 0.102196 -0.50 . .
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 3.88 .
1 Fe 1a 3 Fe 1a 7.66 .
1 Fe 1a 4 Fe 1a 3.89 .
1 Fe 1a 5 Fe 1a 5.98 .
1 Fe 1a 6 Fe 1a 5.03 .
1 Fe 1a 7 Fe 1a 5.93 .
1 Fe 1a 8 Fe 2b 2.39 .
1 Fe 1a 9 Fe 2b 2.39 .
1 Fe 1a 10 Co 1a 2.72 .
1 Fe 1a 11 Co 2b 5.98 .
1 Fe 1a 12 Co 2b 5.98 .
1 Fe 1a 13 Co 1a 2.38 .
1 Fe 1a 14 Co 2b 2.36 .
1 Fe 1a 15 Co 2b 2.36 .
1 Fe 1a 16 Co 1a 2.39 .
1 Fe 1a 17 Co 2b 5.94 .
1 Fe 1a 18 Co 2b 5.94 .
1 Fe 1a 19 Ti 1a 4.11 .
1 Fe 1a 20 Ti 1a 7.55 .
1 Fe 1a 21 Ti 1a 7.71 .
1 Fe 1a 22 Ti 1a 5.12 .
1 Fe 1a 23 Ti 1a 4.41 .
1 Fe 1a 24 Ti 1a 2.74 .
2 Fe 1a 3 Fe 1a 3.91 .
2 Fe 1a 4 Fe 1a 7.68 .
2 Fe 1a 5 Fe 1a 2.38 .
2 Fe 1a 6 Fe 1a 2.73 .
2 Fe 1a 7 Fe 1a 5.95 .
2 Fe 1a 8 Fe 2b 2.40 .
2 Fe 1a 9 Fe 2b 2.40 .
2 Fe 1a 10 Co 1a 5.02 .
2 Fe 1a 11 Co 2b 2.38 .
2 Fe 1a 12 Co 2b 2.38 .
2 Fe 1a 13 Co 1a 5.98 .
2 Fe 1a 14 Co 2b 5.96 .
2 Fe 1a 15 Co 2b 5.96 .
2 Fe 1a 16 Co 1a 2.39 .
2 Fe 1a 17 Co 2b 5.97 .
2 Fe 1a 18 Co 2b 5.97 .
2 Fe 1a 19 Ti 1a 7.47 .
2 Fe 1a 20 Ti 1a 4.17 .
2 Fe 1a 21 Ti 1a 5.14 .
2 Fe 1a 22 Ti 1a 7.74 .
2 Fe 1a 23 Ti 1a 2.76 .
2 Fe 1a 24 Ti 1a 4.45 .
3 Fe 1a 4 Fe 1a 3.77 .
3 Fe 1a 5 Fe 1a 2.41 .
3 Fe 1a 6 Fe 1a 4.46 .
3 Fe 1a 7 Fe 1a 2.32 .
3 Fe 1a 8 Fe 2b 6.02 .
3 Fe 1a 9 Fe 2b 6.02 .
3 Fe 1a 10 Co 1a 7.80 .
3 Fe 1a 11 Co 2b 2.41 .
3 Fe 1a 12 Co 2b 2.41 .
3 Fe 1a 13 Co 1a 5.91 .
3 Fe 1a 14 Co 2b 5.90 .
3 Fe 1a 15 Co 2b 5.90 .
3 Fe 1a 16 Co 1a 6.01 .
3 Fe 1a 17 Co 2b 2.37 .
3 Fe 1a 18 Co 2b 2.37 .
3 Fe 1a 19 Ti 1a 5.33 .
3 Fe 1a 20 Ti 1a 2.83 .
3 Fe 1a 21 Ti 1a 2.77 .
3 Fe 1a 22 Ti 1a 4.31 .
3 Fe 1a 23 Ti 1a 5.11 .
3 Fe 1a 24 Ti 1a 7.90 .
4 Fe 1a 5 Fe 1a 5.92 .
4 Fe 1a 6 Fe 1a 7.81 .
4 Fe 1a 7 Fe 1a 2.31 .
4 Fe 1a 8 Fe 2b 5.99 .
4 Fe 1a 9 Fe 2b 5.99 .
4 Fe 1a 10 Co 1a 4.47 .
4 Fe 1a 11 Co 2b 5.91 .
4 Fe 1a 12 Co 2b 5.91 .
4 Fe 1a 13 Co 1a 2.43 .
4 Fe 1a 14 Co 2b 2.39 .
4 Fe 1a 15 Co 2b 2.39 .
4 Fe 1a 16 Co 1a 5.98 .
4 Fe 1a 17 Co 2b 2.37 .
4 Fe 1a 18 Co 2b 2.37 .
4 Fe 1a 19 Ti 1a 2.81 .
4 Fe 1a 20 Ti 1a 5.27 .
4 Fe 1a 21 Ti 1a 4.30 .
4 Fe 1a 22 Ti 1a 2.75 .
4 Fe 1a 23 Ti 1a 7.85 .
4 Fe 1a 24 Ti 1a 5.06 .
5 Fe 1a 6 Fe 1a 2.85 .
5 Fe 1a 7 Fe 1a 4.73 .
5 Fe 1a 8 Fe 2b 4.12 .
5 Fe 1a 9 Fe 2b 4.12 .
5 Fe 1a 10 Co 1a 6.60 .
5 Fe 1a 11 Co 2b 2.33 .
5 Fe 1a 12 Co 2b 2.33 .
5 Fe 1a 13 Co 1a 7.71 .
5 Fe 1a 14 Co 2b 8.06 .
5 Fe 1a 15 Co 2b 8.07 .
5 Fe 1a 16 Co 1a 4.74 .
5 Fe 1a 17 Co 2b 4.10 .
5 Fe 1a 18 Co 2b 4.10 .
5 Fe 1a 19 Ti 1a 6.97 .
5 Fe 1a 20 Ti 1a 2.66 .
5 Fe 1a 21 Ti 1a 2.77 .
5 Fe 1a 22 Ti 1a 5.48 .
5 Fe 1a 23 Ti 1a 2.70 .
5 Fe 1a 24 Ti 1a 5.61 .
6 Fe 1a 7 Fe 1a 5.62 .
6 Fe 1a 8 Fe 2b 2.65 .
6 Fe 1a 9 Fe 2b 2.65 .
6 Fe 1a 10 Co 1a 4.58 .
6 Fe 1a 11 Co 2b 2.81 .
6 Fe 1a 12 Co 2b 2.81 .
6 Fe 1a 13 Co 1a 6.61 .
6 Fe 1a 14 Co 2b 6.58 .
6 Fe 1a 15 Co 2b 6.58 .
6 Fe 1a 16 Co 1a 2.70 .
6 Fe 1a 17 Co 2b 5.59 .
6 Fe 1a 18 Co 2b 5.59 .
6 Fe 1a 19 Ti 1a 7.32 .
6 Fe 1a 20 Ti 1a 2.79 .
6 Fe 1a 21 Ti 1a 4.81 .
6 Fe 1a 22 Ti 1a 7.38 .
6 Fe 1a 23 Ti 1a 2.80 .
6 Fe 1a 24 Ti 1a 4.72 .
7 Fe 1a 8 Fe 2b 8.06 .
7 Fe 1a 9 Fe 2b 8.06 .
7 Fe 1a 10 Co 1a 5.62 .
7 Fe 1a 11 Co 2b 4.10 .
7 Fe 1a 12 Co 2b 4.10 .
7 Fe 1a 13 Co 1a 4.72 .
7 Fe 1a 14 Co 2b 4.09 .
7 Fe 1a 15 Co 2b 4.09 .
7 Fe 1a 16 Co 1a 7.71 .
7 Fe 1a 17 Co 2b 2.30 .
7 Fe 1a 18 Co 2b 2.30 .
7 Fe 1a 19 Ti 1a 3.02 .
7 Fe 1a 20 Ti 1a 2.98 .
7 Fe 1a 21 Ti 1a 2.77 .
7 Fe 1a 22 Ti 1a 2.78 .
7 Fe 1a 23 Ti 1a 6.64 .
7 Fe 1a 24 Ti 1a 6.58 .
8 Fe 2b 9 Fe 2b 2.33 .
8 Fe 2b 10 Co 1a 2.63 .
8 Fe 2b 11 Co 2b 4.72 .
8 Fe 2b 12 Co 2b 4.13 .
8 Fe 2b 13 Co 1a 4.11 .
8 Fe 2b 14 Co 2b 4.71 .
8 Fe 2b 15 Co 2b 4.10 .
8 Fe 2b 16 Co 1a 2.32 .
8 Fe 2b 17 Co 2b 7.71 .
8 Fe 2b 18 Co 2b 8.05 .
8 Fe 2b 19 Ti 1a 5.19 .
8 Fe 2b 20 Ti 1a 5.27 .
8 Fe 2b 21 Ti 1a 6.72 .
8 Fe 2b 22 Ti 1a 6.70 .
8 Fe 2b 23 Ti 1a 2.81 .
8 Fe 2b 24 Ti 1a 2.82 .
9 Fe 2b 10 Co 1a 2.63 .
9 Fe 2b 11 Co 2b 4.13 .
9 Fe 2b 12 Co 2b 4.72 .
9 Fe 2b 13 Co 1a 4.11 .
9 Fe 2b 14 Co 2b 4.10 .
9 Fe 2b 15 Co 2b 4.72 .
9 Fe 2b 16 Co 1a 2.32 .
9 Fe 2b 17 Co 2b 8.05 .
9 Fe 2b 18 Co 2b 7.71 .
9 Fe 2b 19 Ti 1a 5.19 .
9 Fe 2b 20 Ti 1a 5.27 .
9 Fe 2b 21 Ti 1a 6.72 .
9 Fe 2b 22 Ti 1a 6.70 .
9 Fe 2b 23 Ti 1a 2.81 .
9 Fe 2b 24 Ti 1a 2.82 .
10 Co 1a 11 Co 2b 6.58 .
10 Co 1a 12 Co 2b 6.58 .
10 Co 1a 13 Co 1a 2.85 .
10 Co 1a 14 Co 2b 2.78 .
10 Co 1a 15 Co 2b 2.78 .
10 Co 1a 16 Co 1a 2.68 .
10 Co 1a 17 Co 2b 5.58 .
10 Co 1a 18 Co 2b 5.58 .
10 Co 1a 19 Ti 1a 2.74 .
10 Co 1a 20 Ti 1a 7.38 .
10 Co 1a 21 Ti 1a 7.38 .
10 Co 1a 22 Ti 1a 4.79 .
10 Co 1a 23 Ti 1a 4.66 .
10 Co 1a 24 Ti 1a 2.78 .
11 Co 2b 12 Co 2b 2.34 .
11 Co 2b 13 Co 1a 8.05 .
11 Co 2b 14 Co 2b 7.71 .
11 Co 2b 15 Co 2b 8.06 .
11 Co 2b 16 Co 1a 4.12 .
11 Co 2b 17 Co 2b 4.68 .
11 Co 2b 18 Co 2b 4.13 .
11 Co 2b 19 Ti 1a 6.96 .
11 Co 2b 20 Ti 1a 2.65 .
11 Co 2b 21 Ti 1a 2.77 .
11 Co 2b 22 Ti 1a 5.48 .
11 Co 2b 23 Ti 1a 2.71 .
11 Co 2b 24 Ti 1a 5.61 .
12 Co 2b 13 Co 1a 8.05 .
12 Co 2b 14 Co 2b 8.06 .
12 Co 2b 15 Co 2b 7.71 .
12 Co 2b 16 Co 1a 4.12 .
12 Co 2b 17 Co 2b 4.13 .
12 Co 2b 18 Co 2b 4.68 .
12 Co 2b 19 Ti 1a 6.96 .
12 Co 2b 20 Ti 1a 2.65 .
12 Co 2b 21 Ti 1a 2.77 .
12 Co 2b 22 Ti 1a 5.48 .
12 Co 2b 23 Ti 1a 2.71 .
12 Co 2b 24 Ti 1a 5.61 .
13 Co 1a 14 Co 2b 2.35 .
13 Co 1a 15 Co 2b 2.35 .
13 Co 1a 16 Co 1a 4.72 .
13 Co 1a 17 Co 2b 4.08 .
13 Co 1a 18 Co 2b 4.08 .
13 Co 1a 19 Ti 1a 2.64 .
13 Co 1a 20 Ti 1a 6.91 .
13 Co 1a 21 Ti 1a 5.45 .
13 Co 1a 22 Ti 1a 2.75 .
13 Co 1a 23 Ti 1a 5.56 .
13 Co 1a 24 Ti 1a 2.65 .
14 Co 2b 15 Co 2b 2.34 .
14 Co 2b 16 Co 1a 4.11 .
14 Co 2b 17 Co 2b 4.69 .
14 Co 2b 18 Co 2b 4.10 .
14 Co 2b 19 Ti 1a 2.63 .
14 Co 2b 20 Ti 1a 6.91 .
14 Co 2b 21 Ti 1a 5.47 .
14 Co 2b 22 Ti 1a 2.76 .
14 Co 2b 23 Ti 1a 5.56 .
14 Co 2b 24 Ti 1a 2.67 .
15 Co 2b 16 Co 1a 4.11 .
15 Co 2b 17 Co 2b 4.10 .
15 Co 2b 18 Co 2b 4.69 .
15 Co 2b 19 Ti 1a 2.63 .
15 Co 2b 20 Ti 1a 6.91 .
15 Co 2b 21 Ti 1a 5.47 .
15 Co 2b 22 Ti 1a 2.76 .
15 Co 2b 23 Ti 1a 5.56 .
15 Co 2b 24 Ti 1a 2.67 .
16 Co 1a 17 Co 2b 8.03 .
16 Co 1a 18 Co 2b 8.03 .
16 Co 1a 19 Ti 1a 5.19 .
16 Co 1a 20 Ti 1a 5.27 .
16 Co 1a 21 Ti 1a 6.73 .
16 Co 1a 22 Ti 1a 6.70 .
16 Co 1a 23 Ti 1a 2.82 .
16 Co 1a 24 Ti 1a 2.84 .
17 Co 2b 18 Co 2b 2.32 .
17 Co 2b 19 Ti 1a 3.00 .
17 Co 2b 20 Ti 1a 2.95 .
17 Co 2b 21 Ti 1a 2.73 .
17 Co 2b 22 Ti 1a 2.74 .
17 Co 2b 23 Ti 1a 6.63 .
17 Co 2b 24 Ti 1a 6.56 .
18 Co 2b 19 Ti 1a 3.00 .
18 Co 2b 20 Ti 1a 2.95 .
18 Co 2b 21 Ti 1a 2.73 .
18 Co 2b 22 Ti 1a 2.74 .
18 Co 2b 23 Ti 1a 6.63 .
18 Co 2b 24 Ti 1a 6.56 .
19 Ti 1a 20 Ti 1a 5.34 .
19 Ti 1a 21 Ti 1a 4.95 .
19 Ti 1a 22 Ti 1a 3.00 .
19 Ti 1a 23 Ti 1a 7.09 .
19 Ti 1a 24 Ti 1a 4.39 .
20 Ti 1a 21 Ti 1a 2.98 .
20 Ti 1a 22 Ti 1a 4.92 .
20 Ti 1a 23 Ti 1a 4.49 .
20 Ti 1a 24 Ti 1a 7.20 .
21 Ti 1a 22 Ti 1a 2.89 .
21 Ti 1a 23 Ti 1a 4.76 .
21 Ti 1a 24 Ti 1a 7.58 .
22 Ti 1a 23 Ti 1a 7.65 .
22 Ti 1a 24 Ti 1a 4.70 .
23 Ti 1a 24 Ti 1a 3.10 .
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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