Material:

Ti2(FeCo)3

ID:

MMD-707

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)

-217.1 meV/atom

Formation energy above hull

131.2 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

23.02 μB/cell

Averaged magnetic moment

0.96 μB/atom

Magnetic polarization, Js = μ0Ms

0.89 T (= 708.2 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 -0.002585 0.002524 0.125800 2.01 . .
2 Fe 1a 0.001269 -0.001129 0.874480 1.91 . .
3 Fe 1a -0.004148 0.004147 0.623107 1.82 . .
4 Fe 1a -0.000526 0.000515 0.377289 1.97 . .
5 Fe 1a 0.330913 0.669421 0.852106 2.67 . .
6 Fe 1a 0.168779 0.831200 0.000825 1.90 . .
7 Fe 2b 0.168181 0.341051 0.000547 1.90 . .
8 Fe 2b 0.658934 0.831835 0.000542 1.90 . .
9 Fe 1a 0.838084 0.162010 0.749599 1.84 . .
10 Co 1a 0.333784 0.666028 0.146784 1.69 . .
11 Co 2b 0.839344 0.655402 0.749511 1.09 . .
12 Co 2b 0.344639 0.160632 0.749512 1.09 . .
13 Co 1a 0.829849 0.169966 0.250727 1.03 . .
14 Co 2b 0.829555 0.665965 0.250452 1.04 . .
15 Co 2b 0.334034 0.170460 0.250456 1.04 . .
16 Co 1a 0.169537 0.830382 0.500121 0.93 . .
17 Co 2b 0.169113 0.340772 0.499937 0.94 . .
18 Co 2b 0.659240 0.830886 0.499945 0.94 . .
19 Ti 1a 0.331369 0.668522 0.324973 -0.47 . .
20 Ti 1a 0.336880 0.663113 0.671098 -0.48 . .
21 Ti 1a 0.668794 0.331177 0.592770 -0.51 . .
22 Ti 1a 0.665129 0.334819 0.405961 -0.49 . .
23 Ti 1a 0.665331 0.334737 0.900957 -0.54 . .
24 Ti 1a 0.664502 0.335566 0.102501 -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 7.68 .
1 Fe 1a 4 Fe 1a 3.89 .
1 Fe 1a 5 Fe 1a 5.04 .
1 Fe 1a 6 Fe 1a 2.39 .
1 Fe 1a 7 Fe 2b 2.38 .
1 Fe 1a 8 Fe 2b 2.38 .
1 Fe 1a 9 Fe 1a 5.96 .
1 Fe 1a 10 Co 1a 2.74 .
1 Fe 1a 11 Co 2b 5.99 .
1 Fe 1a 12 Co 2b 5.99 .
1 Fe 1a 13 Co 1a 2.37 .
1 Fe 1a 14 Co 2b 2.37 .
1 Fe 1a 15 Co 2b 2.37 .
1 Fe 1a 16 Co 1a 5.95 .
1 Fe 1a 17 Co 2b 5.94 .
1 Fe 1a 18 Co 2b 5.94 .
1 Fe 1a 19 Ti 1a 4.12 .
1 Fe 1a 20 Ti 1a 7.53 .
1 Fe 1a 21 Ti 1a 7.70 .
1 Fe 1a 22 Ti 1a 5.12 .
1 Fe 1a 23 Ti 1a 4.42 .
1 Fe 1a 24 Ti 1a 2.76 .
2 Fe 1a 3 Fe 1a 3.88 .
2 Fe 1a 4 Fe 1a 7.68 .
2 Fe 1a 5 Fe 1a 2.73 .
2 Fe 1a 6 Fe 1a 2.39 .
2 Fe 1a 7 Fe 2b 2.40 .
2 Fe 1a 8 Fe 2b 2.40 .
2 Fe 1a 9 Fe 1a 2.35 .
2 Fe 1a 10 Co 1a 5.02 .
2 Fe 1a 11 Co 2b 2.39 .
2 Fe 1a 12 Co 2b 2.39 .
2 Fe 1a 13 Co 1a 5.98 .
2 Fe 1a 14 Co 2b 5.97 .
2 Fe 1a 15 Co 2b 5.97 .
2 Fe 1a 16 Co 1a 5.95 .
2 Fe 1a 17 Co 2b 5.95 .
2 Fe 1a 18 Co 2b 5.95 .
2 Fe 1a 19 Ti 1a 7.47 .
2 Fe 1a 20 Ti 1a 4.16 .
2 Fe 1a 21 Ti 1a 5.14 .
2 Fe 1a 22 Ti 1a 7.73 .
2 Fe 1a 23 Ti 1a 2.76 .
2 Fe 1a 24 Ti 1a 4.45 .
3 Fe 1a 4 Fe 1a 3.80 .
3 Fe 1a 5 Fe 1a 4.47 .
3 Fe 1a 6 Fe 1a 6.01 .
3 Fe 1a 7 Fe 2b 5.99 .
3 Fe 1a 8 Fe 2b 5.99 .
3 Fe 1a 9 Fe 1a 2.34 .
3 Fe 1a 10 Co 1a 7.84 .
3 Fe 1a 11 Co 2b 2.42 .
3 Fe 1a 12 Co 2b 2.42 .
3 Fe 1a 13 Co 1a 5.91 .
3 Fe 1a 14 Co 2b 5.92 .
3 Fe 1a 15 Co 2b 5.92 .
3 Fe 1a 16 Co 1a 2.38 .
3 Fe 1a 17 Co 2b 2.35 .
3 Fe 1a 18 Co 2b 2.35 .
3 Fe 1a 19 Ti 1a 5.35 .
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 5.08 .
3 Fe 1a 24 Ti 1a 7.89 .
4 Fe 1a 5 Fe 1a 7.82 .
4 Fe 1a 6 Fe 1a 5.98 .
4 Fe 1a 7 Fe 2b 5.99 .
4 Fe 1a 8 Fe 2b 5.99 .
4 Fe 1a 9 Fe 1a 5.90 .
4 Fe 1a 10 Co 1a 4.49 .
4 Fe 1a 11 Co 2b 5.92 .
4 Fe 1a 12 Co 2b 5.92 .
4 Fe 1a 13 Co 1a 2.40 .
4 Fe 1a 14 Co 2b 2.39 .
4 Fe 1a 15 Co 2b 2.39 .
4 Fe 1a 16 Co 1a 2.36 .
4 Fe 1a 17 Co 2b 2.35 .
4 Fe 1a 18 Co 2b 2.35 .
4 Fe 1a 19 Ti 1a 2.84 .
4 Fe 1a 20 Ti 1a 5.29 .
4 Fe 1a 21 Ti 1a 4.30 .
4 Fe 1a 22 Ti 1a 2.77 .
4 Fe 1a 23 Ti 1a 7.85 .
4 Fe 1a 24 Ti 1a 5.05 .
5 Fe 1a 6 Fe 1a 2.65 .
5 Fe 1a 7 Fe 2b 2.66 .
5 Fe 1a 8 Fe 2b 2.66 .
5 Fe 1a 9 Fe 1a 2.85 .
5 Fe 1a 10 Co 1a 4.55 .
5 Fe 1a 11 Co 2b 2.79 .
5 Fe 1a 12 Co 2b 2.79 .
5 Fe 1a 13 Co 1a 6.60 .
5 Fe 1a 14 Co 2b 6.59 .
5 Fe 1a 15 Co 2b 6.59 .
5 Fe 1a 16 Co 1a 5.60 .
5 Fe 1a 17 Co 2b 5.61 .
5 Fe 1a 18 Co 2b 5.61 .
5 Fe 1a 19 Ti 1a 7.31 .
5 Fe 1a 20 Ti 1a 2.80 .
5 Fe 1a 21 Ti 1a 4.84 .
5 Fe 1a 22 Ti 1a 7.41 .
5 Fe 1a 23 Ti 1a 2.83 .
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 4.74 .
6 Fe 1a 10 Co 1a 2.63 .
6 Fe 1a 11 Co 2b 4.11 .
6 Fe 1a 12 Co 2b 4.11 .
6 Fe 1a 13 Co 1a 4.72 .
6 Fe 1a 14 Co 2b 4.10 .
6 Fe 1a 15 Co 2b 4.10 .
6 Fe 1a 16 Co 1a 7.71 .
6 Fe 1a 17 Co 2b 8.05 .
6 Fe 1a 18 Co 2b 8.05 .
6 Fe 1a 19 Ti 1a 5.18 .
6 Fe 1a 20 Ti 1a 5.28 .
6 Fe 1a 21 Ti 1a 6.74 .
6 Fe 1a 22 Ti 1a 6.69 .
6 Fe 1a 23 Ti 1a 2.83 .
6 Fe 1a 24 Ti 1a 2.84 .
7 Fe 2b 8 Fe 2b 2.33 .
7 Fe 2b 9 Fe 1a 4.11 .
7 Fe 2b 10 Co 1a 2.62 .
7 Fe 2b 11 Co 2b 4.69 .
7 Fe 2b 12 Co 2b 4.15 .
7 Fe 2b 13 Co 1a 4.11 .
7 Fe 2b 14 Co 2b 4.72 .
7 Fe 2b 15 Co 2b 4.10 .
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 5.19 .
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 2.84 .
8 Fe 2b 9 Fe 1a 4.11 .
8 Fe 2b 10 Co 1a 2.62 .
8 Fe 2b 11 Co 2b 4.15 .
8 Fe 2b 12 Co 2b 4.69 .
8 Fe 2b 13 Co 1a 4.11 .
8 Fe 2b 14 Co 2b 4.10 .
8 Fe 2b 15 Co 2b 4.72 .
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 5.19 .
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 2.84 .
9 Fe 1a 10 Co 1a 6.58 .
9 Fe 1a 11 Co 2b 2.34 .
9 Fe 1a 12 Co 2b 2.34 .
9 Fe 1a 13 Co 1a 7.71 .
9 Fe 1a 14 Co 2b 8.06 .
9 Fe 1a 15 Co 2b 8.06 .
9 Fe 1a 16 Co 1a 4.72 .
9 Fe 1a 17 Co 2b 4.09 .
9 Fe 1a 18 Co 2b 4.09 .
9 Fe 1a 19 Ti 1a 6.98 .
9 Fe 1a 20 Ti 1a 2.66 .
9 Fe 1a 21 Ti 1a 2.79 .
9 Fe 1a 22 Ti 1a 5.50 .
9 Fe 1a 23 Ti 1a 2.73 .
9 Fe 1a 24 Ti 1a 5.64 .
10 Co 1a 11 Co 2b 6.56 .
10 Co 1a 12 Co 2b 6.56 .
10 Co 1a 13 Co 1a 2.86 .
10 Co 1a 14 Co 2b 2.84 .
10 Co 1a 15 Co 2b 2.84 .
10 Co 1a 16 Co 1a 5.62 .
10 Co 1a 17 Co 2b 5.62 .
10 Co 1a 18 Co 2b 5.62 .
10 Co 1a 19 Ti 1a 2.75 .
10 Co 1a 20 Ti 1a 7.35 .
10 Co 1a 21 Ti 1a 7.41 .
10 Co 1a 22 Ti 1a 4.84 .
10 Co 1a 23 Ti 1a 4.67 .
10 Co 1a 24 Ti 1a 2.80 .
11 Co 2b 12 Co 2b 2.35 .
11 Co 2b 13 Co 1a 8.04 .
11 Co 2b 14 Co 2b 7.71 .
11 Co 2b 15 Co 2b 8.06 .
11 Co 2b 16 Co 1a 4.08 .
11 Co 2b 17 Co 2b 4.68 .
11 Co 2b 18 Co 2b 4.12 .
11 Co 2b 19 Ti 1a 6.95 .
11 Co 2b 20 Ti 1a 2.64 .
11 Co 2b 21 Ti 1a 2.76 .
11 Co 2b 22 Ti 1a 5.47 .
11 Co 2b 23 Ti 1a 2.69 .
11 Co 2b 24 Ti 1a 5.61 .
12 Co 2b 13 Co 1a 8.04 .
12 Co 2b 14 Co 2b 8.06 .
12 Co 2b 15 Co 2b 7.71 .
12 Co 2b 16 Co 1a 4.08 .
12 Co 2b 17 Co 2b 4.12 .
12 Co 2b 18 Co 2b 4.68 .
12 Co 2b 19 Ti 1a 6.95 .
12 Co 2b 20 Ti 1a 2.64 .
12 Co 2b 21 Ti 1a 2.76 .
12 Co 2b 22 Ti 1a 5.47 .
12 Co 2b 23 Ti 1a 2.69 .
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 4.71 .
13 Co 1a 17 Co 2b 4.09 .
13 Co 1a 18 Co 2b 4.09 .
13 Co 1a 19 Ti 1a 2.63 .
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 5.57 .
13 Co 1a 24 Ti 1a 2.66 .
14 Co 2b 15 Co 2b 2.35 .
14 Co 2b 16 Co 1a 4.10 .
14 Co 2b 17 Co 2b 4.71 .
14 Co 2b 18 Co 2b 4.09 .
14 Co 2b 19 Ti 1a 2.63 .
14 Co 2b 20 Ti 1a 6.90 .
14 Co 2b 21 Ti 1a 5.46 .
14 Co 2b 22 Ti 1a 2.76 .
14 Co 2b 23 Ti 1a 5.57 .
14 Co 2b 24 Ti 1a 2.66 .
15 Co 2b 16 Co 1a 4.10 .
15 Co 2b 17 Co 2b 4.09 .
15 Co 2b 18 Co 2b 4.71 .
15 Co 2b 19 Ti 1a 2.63 .
15 Co 2b 20 Ti 1a 6.90 .
15 Co 2b 21 Ti 1a 5.46 .
15 Co 2b 22 Ti 1a 2.76 .
15 Co 2b 23 Ti 1a 5.57 .
15 Co 2b 24 Ti 1a 2.66 .
16 Co 1a 17 Co 2b 2.32 .
16 Co 1a 18 Co 2b 2.32 .
16 Co 1a 19 Ti 1a 3.01 .
16 Co 1a 20 Ti 1a 2.98 .
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 6.58 .
17 Co 2b 18 Co 2b 2.32 .
17 Co 2b 19 Ti 1a 3.02 .
17 Co 2b 20 Ti 1a 2.96 .
17 Co 2b 21 Ti 1a 2.75 .
17 Co 2b 22 Ti 1a 2.78 .
17 Co 2b 23 Ti 1a 6.63 .
17 Co 2b 24 Ti 1a 6.58 .
18 Co 2b 19 Ti 1a 3.02 .
18 Co 2b 20 Ti 1a 2.96 .
18 Co 2b 21 Ti 1a 2.75 .
18 Co 2b 22 Ti 1a 2.78 .
18 Co 2b 23 Ti 1a 6.63 .
18 Co 2b 24 Ti 1a 6.58 .
19 Ti 1a 20 Ti 1a 5.35 .
19 Ti 1a 21 Ti 1a 4.95 .
19 Ti 1a 22 Ti 1a 3.01 .
19 Ti 1a 23 Ti 1a 7.10 .
19 Ti 1a 24 Ti 1a 4.39 .
20 Ti 1a 21 Ti 1a 2.98 .
20 Ti 1a 22 Ti 1a 4.90 .
20 Ti 1a 23 Ti 1a 4.46 .
20 Ti 1a 24 Ti 1a 7.19 .
21 Ti 1a 22 Ti 1a 2.89 .
21 Ti 1a 23 Ti 1a 4.76 .
21 Ti 1a 24 Ti 1a 7.57 .
22 Ti 1a 23 Ti 1a 7.65 .
22 Ti 1a 24 Ti 1a 4.69 .
23 Ti 1a 24 Ti 1a 3.11 .
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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