Material:

Ti2(FeCo)3

ID:

MMD-706

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)

-224.6 meV/atom

Formation energy above hull

123.7 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

23.56 μB/cell

Averaged magnetic moment

0.98 μB/atom

Magnetic polarization, Js = μ0Ms

0.91 T (= 724.2 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 1a 0.165093 0.834904 0.500209 1.66 . .
2 Fe 1a 0.000539 -0.000548 0.873303 2.00 . .
3 Fe 1a 0.002615 -0.002620 0.622574 1.82 . .
4 Fe 1a 0.002579 -0.002577 0.377583 1.84 . .
5 Fe 1a 0.335185 0.664808 0.149518 2.66 . .
6 Fe 1a 0.334702 0.665288 0.849551 2.65 . .
7 Fe 1a 0.171872 0.828163 -0.000566 1.94 . .
8 Fe 2b 0.171807 0.339084 -0.000340 1.94 . .
9 Fe 2b 0.660940 0.828246 -0.000337 1.94 . .
10 Co 1a 0.831691 0.168296 0.749630 1.05 . .
11 Co 2b 0.831656 0.663579 0.748967 1.06 . .
12 Co 2b 0.336414 0.168344 0.748967 1.06 . .
13 Co 1a 0.832286 0.167708 0.250412 1.12 . .
14 Co 2b 0.832116 0.663524 0.251944 1.12 . .
15 Co 2b 0.336470 0.167859 0.251936 1.12 . .
16 Co 1a 0.001851 -0.001853 0.125866 1.38 . .
17 Co 2b 0.164078 0.347270 0.500040 0.98 . .
18 Co 2b 0.652729 0.835922 0.500040 0.98 . .
19 Ti 1a 0.333185 0.666818 0.328633 -0.46 . .
20 Ti 1a 0.332614 0.667380 0.671888 -0.46 . .
21 Ti 1a 0.666384 0.333611 0.593611 -0.53 . .
22 Ti 1a 0.666721 0.333282 0.406396 -0.53 . .
23 Ti 1a 0.668041 0.331950 0.899833 -0.55 . .
24 Ti 1a 0.668433 0.331562 0.100343 -0.56 . .
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 5.92 .
1 Fe 1a 3 Fe 1a 2.31 .
1 Fe 1a 4 Fe 1a 2.32 .
1 Fe 1a 5 Fe 1a 5.60 .
1 Fe 1a 6 Fe 1a 5.57 .
1 Fe 1a 7 Fe 1a 7.71 .
1 Fe 1a 8 Fe 2b 8.07 .
1 Fe 1a 9 Fe 2b 8.07 .
1 Fe 1a 10 Co 1a 4.73 .
1 Fe 1a 11 Co 2b 4.08 .
1 Fe 1a 12 Co 2b 4.08 .
1 Fe 1a 13 Co 1a 4.73 .
1 Fe 1a 14 Co 2b 4.07 .
1 Fe 1a 15 Co 2b 4.07 .
1 Fe 1a 16 Co 1a 5.94 .
1 Fe 1a 17 Co 2b 2.31 .
1 Fe 1a 18 Co 2b 2.31 .
1 Fe 1a 19 Ti 1a 2.99 .
1 Fe 1a 20 Ti 1a 2.99 .
1 Fe 1a 21 Ti 1a 2.77 .
1 Fe 1a 22 Ti 1a 2.78 .
1 Fe 1a 23 Ti 1a 6.61 .
1 Fe 1a 24 Ti 1a 6.62 .
2 Fe 1a 3 Fe 1a 3.87 .
2 Fe 1a 4 Fe 1a 7.66 .
2 Fe 1a 5 Fe 1a 5.07 .
2 Fe 1a 6 Fe 1a 2.76 .
2 Fe 1a 7 Fe 1a 2.40 .
2 Fe 1a 8 Fe 2b 2.40 .
2 Fe 1a 9 Fe 2b 2.40 .
2 Fe 1a 10 Co 1a 2.36 .
2 Fe 1a 11 Co 2b 2.36 .
2 Fe 1a 12 Co 2b 2.36 .
2 Fe 1a 13 Co 1a 5.99 .
2 Fe 1a 14 Co 2b 6.01 .
2 Fe 1a 15 Co 2b 6.01 .
2 Fe 1a 16 Co 1a 3.90 .
2 Fe 1a 17 Co 2b 5.94 .
2 Fe 1a 18 Co 2b 5.94 .
2 Fe 1a 19 Ti 1a 7.55 .
2 Fe 1a 20 Ti 1a 4.14 .
2 Fe 1a 21 Ti 1a 5.11 .
2 Fe 1a 22 Ti 1a 7.71 .
2 Fe 1a 23 Ti 1a 2.76 .
2 Fe 1a 24 Ti 1a 4.44 .
3 Fe 1a 4 Fe 1a 3.79 .
3 Fe 1a 5 Fe 1a 7.80 .
3 Fe 1a 6 Fe 1a 4.44 .
3 Fe 1a 7 Fe 1a 5.99 .
3 Fe 1a 8 Fe 2b 5.99 .
3 Fe 1a 9 Fe 2b 5.99 .
3 Fe 1a 10 Co 1a 2.41 .
3 Fe 1a 11 Co 2b 2.39 .
3 Fe 1a 12 Co 2b 2.39 .
3 Fe 1a 13 Co 1a 5.92 .
3 Fe 1a 14 Co 2b 5.89 .
3 Fe 1a 15 Co 2b 5.89 .
3 Fe 1a 16 Co 1a 7.67 .
3 Fe 1a 17 Co 2b 2.38 .
3 Fe 1a 18 Co 2b 2.38 .
3 Fe 1a 19 Ti 1a 5.29 .
3 Fe 1a 20 Ti 1a 2.81 .
3 Fe 1a 21 Ti 1a 2.76 .
3 Fe 1a 22 Ti 1a 4.31 .
3 Fe 1a 23 Ti 1a 5.08 .
3 Fe 1a 24 Ti 1a 7.87 .
4 Fe 1a 5 Fe 1a 4.46 .
4 Fe 1a 6 Fe 1a 7.79 .
4 Fe 1a 7 Fe 1a 6.01 .
4 Fe 1a 8 Fe 2b 6.01 .
4 Fe 1a 9 Fe 2b 6.00 .
4 Fe 1a 10 Co 1a 5.92 .
4 Fe 1a 11 Co 2b 5.90 .
4 Fe 1a 12 Co 2b 5.90 .
4 Fe 1a 13 Co 1a 2.41 .
4 Fe 1a 14 Co 2b 2.38 .
4 Fe 1a 15 Co 2b 2.38 .
4 Fe 1a 16 Co 1a 3.89 .
4 Fe 1a 17 Co 2b 2.38 .
4 Fe 1a 18 Co 2b 2.38 .
4 Fe 1a 19 Ti 1a 2.82 .
4 Fe 1a 20 Ti 1a 5.29 .
4 Fe 1a 21 Ti 1a 4.31 .
4 Fe 1a 22 Ti 1a 2.76 .
4 Fe 1a 23 Ti 1a 7.87 .
4 Fe 1a 24 Ti 1a 5.08 .
5 Fe 1a 6 Fe 1a 4.63 .
5 Fe 1a 7 Fe 1a 2.68 .
5 Fe 1a 8 Fe 2b 2.67 .
5 Fe 1a 9 Fe 2b 2.67 .
5 Fe 1a 10 Co 1a 6.62 .
5 Fe 1a 11 Co 2b 6.62 .
5 Fe 1a 12 Co 2b 6.62 .
5 Fe 1a 13 Co 1a 2.84 .
5 Fe 1a 14 Co 2b 2.84 .
5 Fe 1a 15 Co 2b 2.84 .
5 Fe 1a 16 Co 1a 2.76 .
5 Fe 1a 17 Co 2b 5.57 .
5 Fe 1a 18 Co 2b 5.57 .
5 Fe 1a 19 Ti 1a 2.77 .
5 Fe 1a 20 Ti 1a 7.38 .
5 Fe 1a 21 Ti 1a 7.38 .
5 Fe 1a 22 Ti 1a 4.81 .
5 Fe 1a 23 Ti 1a 4.73 .
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 2.83 .
6 Fe 1a 11 Co 2b 2.83 .
6 Fe 1a 12 Co 2b 2.83 .
6 Fe 1a 13 Co 1a 6.63 .
6 Fe 1a 14 Co 2b 6.65 .
6 Fe 1a 15 Co 2b 6.65 .
6 Fe 1a 16 Co 1a 5.07 .
6 Fe 1a 17 Co 2b 5.56 .
6 Fe 1a 18 Co 2b 5.56 .
6 Fe 1a 19 Ti 1a 7.40 .
6 Fe 1a 20 Ti 1a 2.74 .
6 Fe 1a 21 Ti 1a 4.80 .
6 Fe 1a 22 Ti 1a 7.37 .
6 Fe 1a 23 Ti 1a 2.84 .
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 4.72 .
7 Fe 1a 11 Co 2b 4.11 .
7 Fe 1a 12 Co 2b 4.11 .
7 Fe 1a 13 Co 1a 4.73 .
7 Fe 1a 14 Co 2b 4.14 .
7 Fe 1a 15 Co 2b 4.14 .
7 Fe 1a 16 Co 1a 2.40 .
7 Fe 1a 17 Co 2b 8.04 .
7 Fe 1a 18 Co 2b 8.04 .
7 Fe 1a 19 Ti 1a 5.26 .
7 Fe 1a 20 Ti 1a 5.23 .
7 Fe 1a 21 Ti 1a 6.70 .
7 Fe 1a 22 Ti 1a 6.72 .
7 Fe 1a 23 Ti 1a 2.83 .
7 Fe 1a 24 Ti 1a 2.84 .
8 Fe 2b 9 Fe 2b 2.32 .
8 Fe 2b 10 Co 1a 4.11 .
8 Fe 2b 11 Co 2b 4.73 .
8 Fe 2b 12 Co 2b 4.11 .
8 Fe 2b 13 Co 1a 4.12 .
8 Fe 2b 14 Co 2b 4.75 .
8 Fe 2b 15 Co 2b 4.13 .
8 Fe 2b 16 Co 1a 2.40 .
8 Fe 2b 17 Co 2b 7.72 .
8 Fe 2b 18 Co 2b 8.06 .
8 Fe 2b 19 Ti 1a 5.26 .
8 Fe 2b 20 Ti 1a 5.24 .
8 Fe 2b 21 Ti 1a 6.70 .
8 Fe 2b 22 Ti 1a 6.71 .
8 Fe 2b 23 Ti 1a 2.83 .
8 Fe 2b 24 Ti 1a 2.83 .
9 Fe 2b 10 Co 1a 4.11 .
9 Fe 2b 11 Co 2b 4.11 .
9 Fe 2b 12 Co 2b 4.73 .
9 Fe 2b 13 Co 1a 4.12 .
9 Fe 2b 14 Co 2b 4.13 .
9 Fe 2b 15 Co 2b 4.75 .
9 Fe 2b 16 Co 1a 2.40 .
9 Fe 2b 17 Co 2b 8.06 .
9 Fe 2b 18 Co 2b 7.72 .
9 Fe 2b 19 Ti 1a 5.26 .
9 Fe 2b 20 Ti 1a 5.24 .
9 Fe 2b 21 Ti 1a 6.70 .
9 Fe 2b 22 Ti 1a 6.71 .
9 Fe 2b 23 Ti 1a 2.83 .
9 Fe 2b 24 Ti 1a 2.83 .
10 Co 1a 11 Co 2b 2.35 .
10 Co 1a 12 Co 2b 2.35 .
10 Co 1a 13 Co 1a 7.71 .
10 Co 1a 14 Co 2b 8.04 .
10 Co 1a 15 Co 2b 8.04 .
10 Co 1a 16 Co 1a 5.98 .
10 Co 1a 17 Co 2b 4.09 .
10 Co 1a 18 Co 2b 4.09 .
10 Co 1a 19 Ti 1a 6.92 .
10 Co 1a 20 Ti 1a 2.66 .
10 Co 1a 21 Ti 1a 2.77 .
10 Co 1a 22 Ti 1a 5.47 .
10 Co 1a 23 Ti 1a 2.68 .
10 Co 1a 24 Ti 1a 5.58 .
11 Co 2b 12 Co 2b 2.35 .
11 Co 2b 13 Co 1a 8.05 .
11 Co 2b 14 Co 2b 7.68 .
11 Co 2b 15 Co 2b 8.03 .
11 Co 2b 16 Co 1a 5.98 .
11 Co 2b 17 Co 2b 4.68 .
11 Co 2b 18 Co 2b 4.11 .
11 Co 2b 19 Ti 1a 6.91 .
11 Co 2b 20 Ti 1a 2.65 .
11 Co 2b 21 Ti 1a 2.76 .
11 Co 2b 22 Ti 1a 5.46 .
11 Co 2b 23 Ti 1a 2.70 .
11 Co 2b 24 Ti 1a 5.60 .
12 Co 2b 13 Co 1a 8.05 .
12 Co 2b 14 Co 2b 8.03 .
12 Co 2b 15 Co 2b 7.68 .
12 Co 2b 16 Co 1a 5.98 .
12 Co 2b 17 Co 2b 4.11 .
12 Co 2b 18 Co 2b 4.68 .
12 Co 2b 19 Ti 1a 6.91 .
12 Co 2b 20 Ti 1a 2.65 .
12 Co 2b 21 Ti 1a 2.76 .
12 Co 2b 22 Ti 1a 5.46 .
12 Co 2b 23 Ti 1a 2.70 .
12 Co 2b 24 Ti 1a 5.60 .
13 Co 1a 14 Co 2b 2.35 .
13 Co 1a 15 Co 2b 2.35 .
13 Co 1a 16 Co 1a 2.38 .
13 Co 1a 17 Co 2b 4.09 .
13 Co 1a 18 Co 2b 4.09 .
13 Co 1a 19 Ti 1a 2.66 .
13 Co 1a 20 Ti 1a 6.93 .
13 Co 1a 21 Ti 1a 5.47 .
13 Co 1a 22 Ti 1a 2.77 .
13 Co 1a 23 Ti 1a 5.58 .
13 Co 1a 24 Ti 1a 2.68 .
14 Co 2b 15 Co 2b 2.35 .
14 Co 2b 16 Co 1a 2.38 .
14 Co 2b 17 Co 2b 4.67 .
14 Co 2b 18 Co 2b 4.10 .
14 Co 2b 19 Ti 1a 2.65 .
14 Co 2b 20 Ti 1a 6.91 .
14 Co 2b 21 Ti 1a 5.45 .
14 Co 2b 22 Ti 1a 2.74 .
14 Co 2b 23 Ti 1a 5.61 .
14 Co 2b 24 Ti 1a 2.71 .
15 Co 2b 16 Co 1a 2.38 .
15 Co 2b 17 Co 2b 4.10 .
15 Co 2b 18 Co 2b 4.67 .
15 Co 2b 19 Ti 1a 2.65 .
15 Co 2b 20 Ti 1a 6.91 .
15 Co 2b 21 Ti 1a 5.45 .
15 Co 2b 22 Ti 1a 2.74 .
15 Co 2b 23 Ti 1a 5.61 .
15 Co 2b 24 Ti 1a 2.71 .
16 Co 1a 17 Co 2b 5.96 .
16 Co 1a 18 Co 2b 5.96 .
16 Co 1a 19 Ti 1a 4.15 .
16 Co 1a 20 Ti 1a 7.52 .
16 Co 1a 21 Ti 1a 7.72 .
16 Co 1a 22 Ti 1a 5.12 .
16 Co 1a 23 Ti 1a 4.44 .
16 Co 1a 24 Ti 1a 2.76 .
17 Co 2b 18 Co 2b 2.32 .
17 Co 2b 19 Ti 1a 2.96 .
17 Co 2b 20 Ti 1a 2.96 .
17 Co 2b 21 Ti 1a 2.74 .
17 Co 2b 22 Ti 1a 2.74 .
17 Co 2b 23 Ti 1a 6.60 .
17 Co 2b 24 Ti 1a 6.59 .
18 Co 2b 19 Ti 1a 2.96 .
18 Co 2b 20 Ti 1a 2.96 .
18 Co 2b 21 Ti 1a 2.74 .
18 Co 2b 22 Ti 1a 2.74 .
18 Co 2b 23 Ti 1a 6.60 .
18 Co 2b 24 Ti 1a 6.59 .
19 Ti 1a 20 Ti 1a 5.30 .
19 Ti 1a 21 Ti 1a 4.92 .
19 Ti 1a 22 Ti 1a 2.99 .
19 Ti 1a 23 Ti 1a 7.17 .
19 Ti 1a 24 Ti 1a 4.46 .
20 Ti 1a 21 Ti 1a 2.99 .
20 Ti 1a 22 Ti 1a 4.93 .
20 Ti 1a 23 Ti 1a 4.45 .
20 Ti 1a 24 Ti 1a 7.16 .
21 Ti 1a 22 Ti 1a 2.89 .
21 Ti 1a 23 Ti 1a 4.73 .
21 Ti 1a 24 Ti 1a 7.62 .
22 Ti 1a 23 Ti 1a 7.62 .
22 Ti 1a 24 Ti 1a 4.73 .
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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