Material:

Ti2(FeCo)3

ID:

MMD-711

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)

-225.0 meV/atom

Formation energy above hull

123.3 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

23.75 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 0.836622 0.163343 0.752082 1.94 . .
2 Fe 1a 0.003877 -0.003984 0.874403 1.91 . .
3 Fe 1a 0.166252 0.833848 0.497893 1.77 . .
4 Fe 1a -0.000040 0.000022 0.376868 1.82 . .
5 Fe 1a 0.333506 0.666377 0.149967 2.66 . .
6 Fe 1a 0.333275 0.666692 0.850092 2.69 . .
7 Fe 1a 0.170983 0.828922 0.000077 1.92 . .
8 Fe 2b 0.170717 0.340049 0.000093 1.94 . .
9 Fe 2b 0.659897 0.829240 0.000087 1.94 . .
10 Co 1a -0.000782 0.000827 0.125997 1.39 . .
11 Co 2b 0.838921 0.654654 0.749813 1.11 . .
12 Co 2b 0.345325 0.161152 0.749827 1.11 . .
13 Co 1a 0.829801 0.170226 0.250344 1.10 . .
14 Co 2b 0.829204 0.665446 0.251547 1.11 . .
15 Co 2b 0.334611 0.170882 0.251568 1.11 . .
16 Co 1a -0.003078 0.003102 0.622852 1.11 . .
17 Co 2b 0.163726 0.345987 0.498879 0.97 . .
18 Co 2b 0.654051 0.836235 0.498892 0.97 . .
19 Ti 1a 0.330095 0.669997 0.328737 -0.46 . .
20 Ti 1a 0.337170 0.662882 0.671368 -0.50 . .
21 Ti 1a 0.668262 0.331795 0.590880 -0.52 . .
22 Ti 1a 0.663942 0.336060 0.405393 -0.52 . .
23 Ti 1a 0.666957 0.332955 0.902019 -0.55 . .
24 Ti 1a 0.666706 0.333293 0.100323 -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 1a 2 Fe 1a 2.34 .
1 Fe 1a 3 Fe 1a 4.77 .
1 Fe 1a 4 Fe 1a 5.95 .
1 Fe 1a 5 Fe 1a 6.59 .
1 Fe 1a 6 Fe 1a 2.81 .
1 Fe 1a 7 Fe 1a 4.71 .
1 Fe 1a 8 Fe 2b 4.07 .
1 Fe 1a 9 Fe 2b 4.07 .
1 Fe 1a 10 Co 1a 5.93 .
1 Fe 1a 11 Co 2b 2.32 .
1 Fe 1a 12 Co 2b 2.32 .
1 Fe 1a 13 Co 1a 7.70 .
1 Fe 1a 14 Co 2b 8.06 .
1 Fe 1a 15 Co 2b 8.06 .
1 Fe 1a 16 Co 1a 2.39 .
1 Fe 1a 17 Co 2b 4.14 .
1 Fe 1a 18 Co 2b 4.14 .
1 Fe 1a 19 Ti 1a 6.96 .
1 Fe 1a 20 Ti 1a 2.68 .
1 Fe 1a 21 Ti 1a 2.85 .
1 Fe 1a 22 Ti 1a 5.54 .
1 Fe 1a 23 Ti 1a 2.70 .
1 Fe 1a 24 Ti 1a 5.56 .
2 Fe 1a 3 Fe 1a 5.97 .
2 Fe 1a 4 Fe 1a 7.69 .
2 Fe 1a 5 Fe 1a 5.04 .
2 Fe 1a 6 Fe 1a 2.73 .
2 Fe 1a 7 Fe 1a 2.38 .
2 Fe 1a 8 Fe 2b 2.40 .
2 Fe 1a 9 Fe 2b 2.40 .
2 Fe 1a 10 Co 1a 3.89 .
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 5.98 .
2 Fe 1a 15 Co 2b 5.98 .
2 Fe 1a 16 Co 1a 3.89 .
2 Fe 1a 17 Co 2b 5.98 .
2 Fe 1a 18 Co 2b 5.98 .
2 Fe 1a 19 Ti 1a 7.51 .
2 Fe 1a 20 Ti 1a 4.16 .
2 Fe 1a 21 Ti 1a 5.16 .
2 Fe 1a 22 Ti 1a 7.74 .
2 Fe 1a 23 Ti 1a 2.76 .
2 Fe 1a 24 Ti 1a 4.43 .
3 Fe 1a 4 Fe 1a 2.31 .
3 Fe 1a 5 Fe 1a 5.55 .
3 Fe 1a 6 Fe 1a 5.61 .
3 Fe 1a 7 Fe 1a 7.69 .
3 Fe 1a 8 Fe 2b 8.04 .
3 Fe 1a 9 Fe 2b 8.04 .
3 Fe 1a 10 Co 1a 5.91 .
3 Fe 1a 11 Co 2b 4.12 .
3 Fe 1a 12 Co 2b 4.12 .
3 Fe 1a 13 Co 1a 4.70 .
3 Fe 1a 14 Co 2b 4.05 .
3 Fe 1a 15 Co 2b 4.05 .
3 Fe 1a 16 Co 1a 2.38 .
3 Fe 1a 17 Co 2b 2.31 .
3 Fe 1a 18 Co 2b 2.31 .
3 Fe 1a 19 Ti 1a 2.94 .
3 Fe 1a 20 Ti 1a 3.03 .
3 Fe 1a 21 Ti 1a 2.77 .
3 Fe 1a 22 Ti 1a 2.77 .
3 Fe 1a 23 Ti 1a 6.68 .
3 Fe 1a 24 Ti 1a 6.58 .
4 Fe 1a 5 Fe 1a 4.45 .
4 Fe 1a 6 Fe 1a 7.81 .
4 Fe 1a 7 Fe 1a 5.99 .
4 Fe 1a 8 Fe 2b 5.99 .
4 Fe 1a 9 Fe 2b 5.99 .
4 Fe 1a 10 Co 1a 3.88 .
4 Fe 1a 11 Co 2b 5.93 .
4 Fe 1a 12 Co 2b 5.93 .
4 Fe 1a 13 Co 1a 2.40 .
4 Fe 1a 14 Co 2b 2.37 .
4 Fe 1a 15 Co 2b 2.37 .
4 Fe 1a 16 Co 1a 3.80 .
4 Fe 1a 17 Co 2b 2.36 .
4 Fe 1a 18 Co 2b 2.36 .
4 Fe 1a 19 Ti 1a 2.81 .
4 Fe 1a 20 Ti 1a 5.30 .
4 Fe 1a 21 Ti 1a 4.28 .
4 Fe 1a 22 Ti 1a 2.76 .
4 Fe 1a 23 Ti 1a 7.83 .
4 Fe 1a 24 Ti 1a 5.07 .
5 Fe 1a 6 Fe 1a 4.63 .
5 Fe 1a 7 Fe 1a 2.67 .
5 Fe 1a 8 Fe 2b 2.68 .
5 Fe 1a 9 Fe 2b 2.68 .
5 Fe 1a 10 Co 1a 2.76 .
5 Fe 1a 11 Co 2b 6.60 .
5 Fe 1a 12 Co 2b 6.60 .
5 Fe 1a 13 Co 1a 2.83 .
5 Fe 1a 14 Co 2b 2.83 .
5 Fe 1a 15 Co 2b 2.83 .
5 Fe 1a 16 Co 1a 7.80 .
5 Fe 1a 17 Co 2b 5.55 .
5 Fe 1a 18 Co 2b 5.55 .
5 Fe 1a 19 Ti 1a 2.76 .
5 Fe 1a 20 Ti 1a 7.39 .
5 Fe 1a 21 Ti 1a 7.34 .
5 Fe 1a 22 Ti 1a 4.79 .
5 Fe 1a 23 Ti 1a 4.71 .
5 Fe 1a 24 Ti 1a 2.84 .
6 Fe 1a 7 Fe 1a 2.67 .
6 Fe 1a 8 Fe 2b 2.68 .
6 Fe 1a 9 Fe 2b 2.68 .
6 Fe 1a 10 Co 1a 5.06 .
6 Fe 1a 11 Co 2b 2.79 .
6 Fe 1a 12 Co 2b 2.79 .
6 Fe 1a 13 Co 1a 6.62 .
6 Fe 1a 14 Co 2b 6.63 .
6 Fe 1a 15 Co 2b 6.63 .
6 Fe 1a 16 Co 1a 4.44 .
6 Fe 1a 17 Co 2b 5.58 .
6 Fe 1a 18 Co 2b 5.58 .
6 Fe 1a 19 Ti 1a 7.40 .
6 Fe 1a 20 Ti 1a 2.76 .
6 Fe 1a 21 Ti 1a 4.85 .
6 Fe 1a 22 Ti 1a 7.39 .
6 Fe 1a 23 Ti 1a 2.85 .
6 Fe 1a 24 Ti 1a 4.74 .
7 Fe 1a 8 Fe 2b 2.32 .
7 Fe 1a 9 Fe 2b 2.32 .
7 Fe 1a 10 Co 1a 2.40 .
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 4.13 .
7 Fe 1a 15 Co 2b 4.13 .
7 Fe 1a 16 Co 1a 6.00 .
7 Fe 1a 17 Co 2b 8.03 .
7 Fe 1a 18 Co 2b 8.03 .
7 Fe 1a 19 Ti 1a 5.24 .
7 Fe 1a 20 Ti 1a 5.26 .
7 Fe 1a 21 Ti 1a 6.75 .
7 Fe 1a 22 Ti 1a 6.70 .
7 Fe 1a 23 Ti 1a 2.81 .
7 Fe 1a 24 Ti 1a 2.83 .
8 Fe 2b 9 Fe 2b 2.32 .
8 Fe 2b 10 Co 1a 2.39 .
8 Fe 2b 11 Co 2b 4.69 .
8 Fe 2b 12 Co 2b 4.13 .
8 Fe 2b 13 Co 1a 4.11 .
8 Fe 2b 14 Co 2b 4.73 .
8 Fe 2b 15 Co 2b 4.12 .
8 Fe 2b 16 Co 1a 5.99 .
8 Fe 2b 17 Co 2b 7.71 .
8 Fe 2b 18 Co 2b 8.05 .
8 Fe 2b 19 Ti 1a 5.26 .
8 Fe 2b 20 Ti 1a 5.25 .
8 Fe 2b 21 Ti 1a 6.75 .
8 Fe 2b 22 Ti 1a 6.69 .
8 Fe 2b 23 Ti 1a 2.81 .
8 Fe 2b 24 Ti 1a 2.83 .
9 Fe 2b 10 Co 1a 2.39 .
9 Fe 2b 11 Co 2b 4.13 .
9 Fe 2b 12 Co 2b 4.69 .
9 Fe 2b 13 Co 1a 4.11 .
9 Fe 2b 14 Co 2b 4.12 .
9 Fe 2b 15 Co 2b 4.73 .
9 Fe 2b 16 Co 1a 5.99 .
9 Fe 2b 17 Co 2b 8.05 .
9 Fe 2b 18 Co 2b 7.71 .
9 Fe 2b 19 Ti 1a 5.26 .
9 Fe 2b 20 Ti 1a 5.25 .
9 Fe 2b 21 Ti 1a 6.75 .
9 Fe 2b 22 Ti 1a 6.69 .
9 Fe 2b 23 Ti 1a 2.81 .
9 Fe 2b 24 Ti 1a 2.83 .
10 Co 1a 11 Co 2b 5.98 .
10 Co 1a 12 Co 2b 5.98 .
10 Co 1a 13 Co 1a 2.37 .
10 Co 1a 14 Co 2b 2.38 .
10 Co 1a 15 Co 2b 2.38 .
10 Co 1a 16 Co 1a 7.68 .
10 Co 1a 17 Co 2b 5.93 .
10 Co 1a 18 Co 2b 5.93 .
10 Co 1a 19 Ti 1a 4.15 .
10 Co 1a 20 Ti 1a 7.53 .
10 Co 1a 21 Ti 1a 7.68 .
10 Co 1a 22 Ti 1a 5.11 .
10 Co 1a 23 Ti 1a 4.41 .
10 Co 1a 24 Ti 1a 2.76 .
11 Co 2b 12 Co 2b 2.34 .
11 Co 2b 13 Co 1a 8.05 .
11 Co 2b 14 Co 2b 7.70 .
11 Co 2b 15 Co 2b 8.05 .
11 Co 2b 16 Co 1a 2.43 .
11 Co 2b 17 Co 2b 4.67 .
11 Co 2b 18 Co 2b 4.16 .
11 Co 2b 19 Ti 1a 6.90 .
11 Co 2b 20 Ti 1a 2.64 .
11 Co 2b 21 Ti 1a 2.79 .
11 Co 2b 22 Ti 1a 5.48 .
11 Co 2b 23 Ti 1a 2.70 .
11 Co 2b 24 Ti 1a 5.57 .
12 Co 2b 13 Co 1a 8.05 .
12 Co 2b 14 Co 2b 8.05 .
12 Co 2b 15 Co 2b 7.70 .
12 Co 2b 16 Co 1a 2.43 .
12 Co 2b 17 Co 2b 4.16 .
12 Co 2b 18 Co 2b 4.67 .
12 Co 2b 19 Ti 1a 6.90 .
12 Co 2b 20 Ti 1a 2.64 .
12 Co 2b 21 Ti 1a 2.79 .
12 Co 2b 22 Ti 1a 5.48 .
12 Co 2b 23 Ti 1a 2.70 .
12 Co 2b 24 Ti 1a 5.57 .
13 Co 1a 14 Co 2b 2.35 .
13 Co 1a 15 Co 2b 2.35 .
13 Co 1a 16 Co 1a 5.92 .
13 Co 1a 17 Co 2b 4.08 .
13 Co 1a 18 Co 2b 4.08 .
13 Co 1a 19 Ti 1a 2.66 .
13 Co 1a 20 Ti 1a 6.92 .
13 Co 1a 21 Ti 1a 5.43 .
13 Co 1a 22 Ti 1a 2.76 .
13 Co 1a 23 Ti 1a 5.55 .
13 Co 1a 24 Ti 1a 2.68 .
14 Co 2b 15 Co 2b 2.34 .
14 Co 2b 16 Co 1a 5.90 .
14 Co 2b 17 Co 2b 4.67 .
14 Co 2b 18 Co 2b 4.08 .
14 Co 2b 19 Ti 1a 2.65 .
14 Co 2b 20 Ti 1a 6.89 .
14 Co 2b 21 Ti 1a 5.42 .
14 Co 2b 22 Ti 1a 2.73 .
14 Co 2b 23 Ti 1a 5.57 .
14 Co 2b 24 Ti 1a 2.71 .
15 Co 2b 16 Co 1a 5.90 .
15 Co 2b 17 Co 2b 4.08 .
15 Co 2b 18 Co 2b 4.67 .
15 Co 2b 19 Ti 1a 2.65 .
15 Co 2b 20 Ti 1a 6.89 .
15 Co 2b 21 Ti 1a 5.42 .
15 Co 2b 22 Ti 1a 2.73 .
15 Co 2b 23 Ti 1a 5.57 .
15 Co 2b 24 Ti 1a 2.71 .
16 Co 1a 17 Co 2b 2.38 .
16 Co 1a 18 Co 2b 2.38 .
16 Co 1a 19 Ti 1a 5.30 .
16 Co 1a 20 Ti 1a 2.81 .
16 Co 1a 21 Ti 1a 2.74 .
16 Co 1a 22 Ti 1a 4.33 .
16 Co 1a 23 Ti 1a 5.09 .
16 Co 1a 24 Ti 1a 7.86 .
17 Co 2b 18 Co 2b 2.32 .
17 Co 2b 19 Ti 1a 2.95 .
17 Co 2b 20 Ti 1a 2.97 .
17 Co 2b 21 Ti 1a 2.72 .
17 Co 2b 22 Ti 1a 2.75 .
17 Co 2b 23 Ti 1a 6.65 .
17 Co 2b 24 Ti 1a 6.58 .
18 Co 2b 19 Ti 1a 2.95 .
18 Co 2b 20 Ti 1a 2.97 .
18 Co 2b 21 Ti 1a 2.72 .
18 Co 2b 22 Ti 1a 2.76 .
18 Co 2b 23 Ti 1a 6.65 .
18 Co 2b 24 Ti 1a 6.58 .
19 Ti 1a 20 Ti 1a 5.29 .
19 Ti 1a 21 Ti 1a 4.88 .
19 Ti 1a 22 Ti 1a 2.98 .
19 Ti 1a 23 Ti 1a 7.13 .
19 Ti 1a 24 Ti 1a 4.46 .
20 Ti 1a 21 Ti 1a 2.99 .
20 Ti 1a 22 Ti 1a 4.91 .
20 Ti 1a 23 Ti 1a 4.48 .
20 Ti 1a 24 Ti 1a 7.16 .
21 Ti 1a 22 Ti 1a 2.87 .
21 Ti 1a 23 Ti 1a 4.81 .
21 Ti 1a 24 Ti 1a 7.58 .
22 Ti 1a 23 Ti 1a 7.67 .
22 Ti 1a 24 Ti 1a 4.71 .
23 Ti 1a 24 Ti 1a 3.06 .
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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