Material:

Ti2(FeCo)3

ID:

MMD-705

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)

-224.7 meV/atom

Formation energy above hull

123.6 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

23.55 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 0.000285 -0.000291 0.873222 1.92 . .
2 Fe 1a -0.004635 0.004645 0.623333 1.82 . .
3 Fe 1a -0.000456 0.000458 0.377227 1.91 . .
4 Fe 1a 0.333144 0.666886 0.149982 2.67 . .
5 Fe 1a 0.331031 0.668962 0.849497 2.68 . .
6 Fe 1a 0.169229 0.830757 -0.000308 1.94 . .
7 Fe 2b 0.168680 0.341473 -0.000295 1.94 . .
8 Fe 2b 0.658514 0.831306 -0.000295 1.94 . .
9 Fe 1a 0.837973 0.162032 0.748950 1.83 . .
10 Co 1a -0.002624 0.002607 0.126074 1.39 . .
11 Co 2b 0.839281 0.654424 0.749039 1.10 . .
12 Co 2b 0.345582 0.160729 0.749040 1.10 . .
13 Co 1a 0.830224 0.169766 0.252216 1.10 . .
14 Co 2b 0.829696 0.665284 0.251619 1.12 . .
15 Co 2b 0.334712 0.170309 0.251619 1.12 . .
16 Co 1a 0.169468 0.830539 0.499864 0.91 . .
17 Co 2b 0.168935 0.340528 0.499958 0.92 . .
18 Co 2b 0.659480 0.831075 0.499959 0.92 . .
19 Ti 1a 0.330314 0.669688 0.328859 -0.46 . .
20 Ti 1a 0.337236 0.662775 0.670155 -0.48 . .
21 Ti 1a 0.669001 0.331009 0.592653 -0.51 . .
22 Ti 1a 0.664127 0.335877 0.406480 -0.51 . .
23 Ti 1a 0.665422 0.334571 0.900918 -0.55 . .
24 Ti 1a 0.665380 0.334591 0.100235 -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 3.86 .
1 Fe 1a 3 Fe 1a 7.66 .
1 Fe 1a 4 Fe 1a 5.07 .
1 Fe 1a 5 Fe 1a 2.74 .
1 Fe 1a 6 Fe 1a 2.40 .
1 Fe 1a 7 Fe 2b 2.41 .
1 Fe 1a 8 Fe 2b 2.41 .
1 Fe 1a 9 Fe 1a 2.34 .
1 Fe 1a 10 Co 1a 3.91 .
1 Fe 1a 11 Co 2b 2.39 .
1 Fe 1a 12 Co 2b 2.39 .
1 Fe 1a 13 Co 1a 6.02 .
1 Fe 1a 14 Co 2b 6.01 .
1 Fe 1a 15 Co 2b 6.01 .
1 Fe 1a 16 Co 1a 5.93 .
1 Fe 1a 17 Co 2b 5.93 .
1 Fe 1a 18 Co 2b 5.93 .
1 Fe 1a 19 Ti 1a 7.54 .
1 Fe 1a 20 Ti 1a 4.15 .
1 Fe 1a 21 Ti 1a 5.12 .
1 Fe 1a 22 Ti 1a 7.71 .
1 Fe 1a 23 Ti 1a 2.76 .
1 Fe 1a 24 Ti 1a 4.44 .
2 Fe 1a 3 Fe 1a 3.80 .
2 Fe 1a 4 Fe 1a 7.80 .
2 Fe 1a 5 Fe 1a 4.43 .
2 Fe 1a 6 Fe 1a 5.99 .
2 Fe 1a 7 Fe 2b 5.98 .
2 Fe 1a 8 Fe 2b 5.98 .
2 Fe 1a 9 Fe 1a 2.33 .
2 Fe 1a 10 Co 1a 7.68 .
2 Fe 1a 11 Co 2b 2.42 .
2 Fe 1a 12 Co 2b 2.42 .
2 Fe 1a 13 Co 1a 5.89 .
2 Fe 1a 14 Co 2b 5.91 .
2 Fe 1a 15 Co 2b 5.91 .
2 Fe 1a 16 Co 1a 2.38 .
2 Fe 1a 17 Co 2b 2.35 .
2 Fe 1a 18 Co 2b 2.35 .
2 Fe 1a 19 Ti 1a 5.31 .
2 Fe 1a 20 Ti 1a 2.80 .
2 Fe 1a 21 Ti 1a 2.72 .
2 Fe 1a 22 Ti 1a 4.32 .
2 Fe 1a 23 Ti 1a 5.07 .
2 Fe 1a 24 Ti 1a 7.85 .
3 Fe 1a 4 Fe 1a 4.45 .
3 Fe 1a 5 Fe 1a 7.79 .
3 Fe 1a 6 Fe 1a 6.00 .
3 Fe 1a 7 Fe 2b 6.00 .
3 Fe 1a 8 Fe 2b 6.00 .
3 Fe 1a 9 Fe 1a 5.89 .
3 Fe 1a 10 Co 1a 3.88 .
3 Fe 1a 11 Co 2b 5.92 .
3 Fe 1a 12 Co 2b 5.92 .
3 Fe 1a 13 Co 1a 2.38 .
3 Fe 1a 14 Co 2b 2.38 .
3 Fe 1a 15 Co 2b 2.38 .
3 Fe 1a 16 Co 1a 2.35 .
3 Fe 1a 17 Co 2b 2.35 .
3 Fe 1a 18 Co 2b 2.35 .
3 Fe 1a 19 Ti 1a 2.82 .
3 Fe 1a 20 Ti 1a 5.28 .
3 Fe 1a 21 Ti 1a 4.29 .
3 Fe 1a 22 Ti 1a 2.77 .
3 Fe 1a 23 Ti 1a 7.85 .
3 Fe 1a 24 Ti 1a 5.08 .
4 Fe 1a 5 Fe 1a 4.64 .
4 Fe 1a 6 Fe 1a 2.68 .
4 Fe 1a 7 Fe 2b 2.68 .
4 Fe 1a 8 Fe 2b 2.68 .
4 Fe 1a 9 Fe 1a 6.63 .
4 Fe 1a 10 Co 1a 2.75 .
4 Fe 1a 11 Co 2b 6.61 .
4 Fe 1a 12 Co 2b 6.61 .
4 Fe 1a 13 Co 1a 2.85 .
4 Fe 1a 14 Co 2b 2.83 .
4 Fe 1a 15 Co 2b 2.83 .
4 Fe 1a 16 Co 1a 5.57 .
4 Fe 1a 17 Co 2b 5.57 .
4 Fe 1a 18 Co 2b 5.57 .
4 Fe 1a 19 Ti 1a 2.76 .
4 Fe 1a 20 Ti 1a 7.41 .
4 Fe 1a 21 Ti 1a 7.36 .
4 Fe 1a 22 Ti 1a 4.81 .
4 Fe 1a 23 Ti 1a 4.72 .
4 Fe 1a 24 Ti 1a 2.83 .
5 Fe 1a 6 Fe 1a 2.67 .
5 Fe 1a 7 Fe 2b 2.68 .
5 Fe 1a 8 Fe 2b 2.68 .
5 Fe 1a 9 Fe 1a 2.83 .
5 Fe 1a 10 Co 1a 5.07 .
5 Fe 1a 11 Co 2b 2.77 .
5 Fe 1a 12 Co 2b 2.77 .
5 Fe 1a 13 Co 1a 6.66 .
5 Fe 1a 14 Co 2b 6.65 .
5 Fe 1a 15 Co 2b 6.65 .
5 Fe 1a 16 Co 1a 5.56 .
5 Fe 1a 17 Co 2b 5.57 .
5 Fe 1a 18 Co 2b 5.57 .
5 Fe 1a 19 Ti 1a 7.41 .
5 Fe 1a 20 Ti 1a 2.77 .
5 Fe 1a 21 Ti 1a 4.81 .
5 Fe 1a 22 Ti 1a 7.37 .
5 Fe 1a 23 Ti 1a 2.85 .
5 Fe 1a 24 Ti 1a 4.74 .
6 Fe 1a 7 Fe 2b 2.32 .
6 Fe 1a 8 Fe 2b 2.32 .
6 Fe 1a 9 Fe 1a 4.73 .
6 Fe 1a 10 Co 1a 2.41 .
6 Fe 1a 11 Co 2b 4.10 .
6 Fe 1a 12 Co 2b 4.10 .
6 Fe 1a 13 Co 1a 4.75 .
6 Fe 1a 14 Co 2b 4.13 .
6 Fe 1a 15 Co 2b 4.13 .
6 Fe 1a 16 Co 1a 7.72 .
6 Fe 1a 17 Co 2b 8.06 .
6 Fe 1a 18 Co 2b 8.06 .
6 Fe 1a 19 Ti 1a 5.25 .
6 Fe 1a 20 Ti 1a 5.27 .
6 Fe 1a 21 Ti 1a 6.72 .
6 Fe 1a 22 Ti 1a 6.72 .
6 Fe 1a 23 Ti 1a 2.82 .
6 Fe 1a 24 Ti 1a 2.83 .
7 Fe 2b 8 Fe 2b 2.32 .
7 Fe 2b 9 Fe 1a 4.11 .
7 Fe 2b 10 Co 1a 2.40 .
7 Fe 2b 11 Co 2b 4.69 .
7 Fe 2b 12 Co 2b 4.14 .
7 Fe 2b 13 Co 1a 4.14 .
7 Fe 2b 14 Co 2b 4.74 .
7 Fe 2b 15 Co 2b 4.13 .
7 Fe 2b 16 Co 1a 8.06 .
7 Fe 2b 17 Co 2b 7.72 .
7 Fe 2b 18 Co 2b 8.06 .
7 Fe 2b 19 Ti 1a 5.26 .
7 Fe 2b 20 Ti 1a 5.26 .
7 Fe 2b 21 Ti 1a 6.71 .
7 Fe 2b 22 Ti 1a 6.71 .
7 Fe 2b 23 Ti 1a 2.82 .
7 Fe 2b 24 Ti 1a 2.83 .
8 Fe 2b 9 Fe 1a 4.11 .
8 Fe 2b 10 Co 1a 2.40 .
8 Fe 2b 11 Co 2b 4.14 .
8 Fe 2b 12 Co 2b 4.69 .
8 Fe 2b 13 Co 1a 4.14 .
8 Fe 2b 14 Co 2b 4.13 .
8 Fe 2b 15 Co 2b 4.74 .
8 Fe 2b 16 Co 1a 8.06 .
8 Fe 2b 17 Co 2b 8.06 .
8 Fe 2b 18 Co 2b 7.72 .
8 Fe 2b 19 Ti 1a 5.26 .
8 Fe 2b 20 Ti 1a 5.26 .
8 Fe 2b 21 Ti 1a 6.71 .
8 Fe 2b 22 Ti 1a 6.71 .
8 Fe 2b 23 Ti 1a 2.82 .
8 Fe 2b 24 Ti 1a 2.83 .
9 Fe 1a 10 Co 1a 5.97 .
9 Fe 1a 11 Co 2b 2.33 .
9 Fe 1a 12 Co 2b 2.33 .
9 Fe 1a 13 Co 1a 7.67 .
9 Fe 1a 14 Co 2b 8.03 .
9 Fe 1a 15 Co 2b 8.03 .
9 Fe 1a 16 Co 1a 4.71 .
9 Fe 1a 17 Co 2b 4.08 .
9 Fe 1a 18 Co 2b 4.08 .
9 Fe 1a 19 Ti 1a 6.91 .
9 Fe 1a 20 Ti 1a 2.66 .
9 Fe 1a 21 Ti 1a 2.78 .
9 Fe 1a 22 Ti 1a 5.48 .
9 Fe 1a 23 Ti 1a 2.74 .
9 Fe 1a 24 Ti 1a 5.61 .
10 Co 1a 11 Co 2b 6.00 .
10 Co 1a 12 Co 2b 6.00 .
10 Co 1a 13 Co 1a 2.38 .
10 Co 1a 14 Co 2b 2.38 .
10 Co 1a 15 Co 2b 2.38 .
10 Co 1a 16 Co 1a 5.95 .
10 Co 1a 17 Co 2b 5.94 .
10 Co 1a 18 Co 2b 5.94 .
10 Co 1a 19 Ti 1a 4.16 .
10 Co 1a 20 Ti 1a 7.55 .
10 Co 1a 21 Ti 1a 7.70 .
10 Co 1a 22 Ti 1a 5.12 .
10 Co 1a 23 Ti 1a 4.42 .
10 Co 1a 24 Ti 1a 2.75 .
11 Co 2b 12 Co 2b 2.34 .
11 Co 2b 13 Co 1a 8.01 .
11 Co 2b 14 Co 2b 7.69 .
11 Co 2b 15 Co 2b 8.03 .
11 Co 2b 16 Co 1a 4.08 .
11 Co 2b 17 Co 2b 4.67 .
11 Co 2b 18 Co 2b 4.12 .
11 Co 2b 19 Ti 1a 6.88 .
11 Co 2b 20 Ti 1a 2.64 .
11 Co 2b 21 Ti 1a 2.76 .
11 Co 2b 22 Ti 1a 5.45 .
11 Co 2b 23 Ti 1a 2.69 .
11 Co 2b 24 Ti 1a 5.58 .
12 Co 2b 13 Co 1a 8.01 .
12 Co 2b 14 Co 2b 8.03 .
12 Co 2b 15 Co 2b 7.69 .
12 Co 2b 16 Co 1a 4.08 .
12 Co 2b 17 Co 2b 4.12 .
12 Co 2b 18 Co 2b 4.67 .
12 Co 2b 19 Ti 1a 6.88 .
12 Co 2b 20 Ti 1a 2.64 .
12 Co 2b 21 Ti 1a 2.76 .
12 Co 2b 22 Ti 1a 5.45 .
12 Co 2b 23 Ti 1a 2.69 .
12 Co 2b 24 Ti 1a 5.58 .
13 Co 1a 14 Co 2b 2.35 .
13 Co 1a 15 Co 2b 2.35 .
13 Co 1a 16 Co 1a 4.69 .
13 Co 1a 17 Co 2b 4.07 .
13 Co 1a 18 Co 2b 4.07 .
13 Co 1a 19 Ti 1a 2.65 .
13 Co 1a 20 Ti 1a 6.88 .
13 Co 1a 21 Ti 1a 5.42 .
13 Co 1a 22 Ti 1a 2.75 .
13 Co 1a 23 Ti 1a 5.59 .
13 Co 1a 24 Ti 1a 2.71 .
14 Co 2b 15 Co 2b 2.35 .
14 Co 2b 16 Co 1a 4.08 .
14 Co 2b 17 Co 2b 4.70 .
14 Co 2b 18 Co 2b 4.08 .
14 Co 2b 19 Ti 1a 2.65 .
14 Co 2b 20 Ti 1a 6.87 .
14 Co 2b 21 Ti 1a 5.44 .
14 Co 2b 22 Ti 1a 2.75 .
14 Co 2b 23 Ti 1a 5.59 .
14 Co 2b 24 Ti 1a 2.70 .
15 Co 2b 16 Co 1a 4.08 .
15 Co 2b 17 Co 2b 4.08 .
15 Co 2b 18 Co 2b 4.70 .
15 Co 2b 19 Ti 1a 2.65 .
15 Co 2b 20 Ti 1a 6.87 .
15 Co 2b 21 Ti 1a 5.44 .
15 Co 2b 22 Ti 1a 2.75 .
15 Co 2b 23 Ti 1a 5.59 .
15 Co 2b 24 Ti 1a 2.70 .
16 Co 1a 17 Co 2b 2.32 .
16 Co 1a 18 Co 2b 2.32 .
16 Co 1a 19 Ti 1a 2.95 .
16 Co 1a 20 Ti 1a 2.97 .
16 Co 1a 21 Ti 1a 2.77 .
16 Co 1a 22 Ti 1a 2.78 .
16 Co 1a 23 Ti 1a 6.63 .
16 Co 1a 24 Ti 1a 6.61 .
17 Co 2b 18 Co 2b 2.33 .
17 Co 2b 19 Ti 1a 2.97 .
17 Co 2b 20 Ti 1a 2.94 .
17 Co 2b 21 Ti 1a 2.75 .
17 Co 2b 22 Ti 1a 2.77 .
17 Co 2b 23 Ti 1a 6.63 .
17 Co 2b 24 Ti 1a 6.61 .
18 Co 2b 19 Ti 1a 2.97 .
18 Co 2b 20 Ti 1a 2.94 .
18 Co 2b 21 Ti 1a 2.75 .
18 Co 2b 22 Ti 1a 2.77 .
18 Co 2b 23 Ti 1a 6.63 .
18 Co 2b 24 Ti 1a 6.61 .
19 Ti 1a 20 Ti 1a 5.27 .
19 Ti 1a 21 Ti 1a 4.90 .
19 Ti 1a 22 Ti 1a 2.99 .
19 Ti 1a 23 Ti 1a 7.15 .
19 Ti 1a 24 Ti 1a 4.46 .
20 Ti 1a 21 Ti 1a 2.98 .
20 Ti 1a 22 Ti 1a 4.88 .
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 4.76 .
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 3.08 .
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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