Material:

Ti2(FeCo)3

ID:

MMD-710

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

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

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

12

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)

-225.4 meV/atom

Formation energy above hull

122.9 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 2c -0.000264 0.000303 0.126256 2.04 . .
2 Fe 2c -0.000295 0.000332 0.873739 2.05 . .
3 Fe 2c 0.004102 -0.004100 0.622064 1.81 . .
4 Fe 2c 0.004101 -0.004132 0.377912 1.81 . .
5 Fe 2c 0.340777 0.659065 0.149485 2.64 . .
6 Fe 2c 0.340766 0.659220 0.850505 2.64 . .
7 Fe 1a 0.165097 0.834868 0.499978 1.63 . .
8 Fe 2e 0.170861 0.339112 0.000005 2.02 . .
9 Fe 2e 0.660849 0.829077 0.000003 2.02 . .
10 Co 2c 0.830784 0.169347 0.748440 1.05 . .
11 Co 2c 0.830680 0.664981 0.749474 1.07 . .
12 Co 4f 0.335099 0.169442 0.749442 1.07 . .
13 Co 4f 0.830735 0.169284 0.251545 1.05 . .
14 Co 4f 0.830644 0.664965 0.250529 1.07 . .
15 Co 4f 0.335075 0.169446 0.250545 1.07 . .
16 Co 1b 0.170751 0.829171 0.000014 1.37 . .
17 Co 2d 0.164313 0.348109 0.500005 0.97 . .
18 Co 2d 0.651823 0.835641 0.500001 0.97 . .
19 Ti 2c 0.331363 0.668696 0.327549 -0.47 . .
20 Ti 2c 0.331418 0.668601 0.672425 -0.47 . .
21 Ti 2c 0.666369 0.333654 0.593716 -0.52 . .
22 Ti 2c 0.666361 0.333617 0.406296 -0.52 . .
23 Ti 2c 0.669253 0.330650 0.899545 -0.54 . .
24 Ti 2c 0.669339 0.330651 0.100527 -0.54 . .
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 2c 2 Fe 2c 3.90 .
1 Fe 2c 3 Fe 2c 7.66 .
1 Fe 2c 4 Fe 2c 3.89 .
1 Fe 2c 5 Fe 2c 2.73 .
1 Fe 2c 6 Fe 2c 5.05 .
1 Fe 2c 7 Fe 1a 5.93 .
1 Fe 2c 8 Fe 2e 2.40 .
1 Fe 2c 9 Fe 2e 2.40 .
1 Fe 2c 10 Co 2c 6.00 .
1 Fe 2c 11 Co 2c 5.98 .
1 Fe 2c 12 Co 4f 5.98 .
1 Fe 2c 13 Co 4f 2.38 .
1 Fe 2c 14 Co 4f 2.36 .
1 Fe 2c 15 Co 4f 2.36 .
1 Fe 2c 16 Co 1b 2.40 .
1 Fe 2c 17 Co 2d 5.95 .
1 Fe 2c 18 Co 2d 5.95 .
1 Fe 2c 19 Ti 2c 4.13 .
1 Fe 2c 20 Ti 2c 7.52 .
1 Fe 2c 21 Ti 2c 7.72 .
1 Fe 2c 22 Ti 2c 5.12 .
1 Fe 2c 23 Ti 2c 4.43 .
1 Fe 2c 24 Ti 2c 2.74 .
2 Fe 2c 3 Fe 2c 3.89 .
2 Fe 2c 4 Fe 2c 7.66 .
2 Fe 2c 5 Fe 2c 5.05 .
2 Fe 2c 6 Fe 2c 2.73 .
2 Fe 2c 7 Fe 1a 5.93 .
2 Fe 2c 8 Fe 2e 2.40 .
2 Fe 2c 9 Fe 2e 2.40 .
2 Fe 2c 10 Co 2c 2.38 .
2 Fe 2c 11 Co 2c 2.36 .
2 Fe 2c 12 Co 4f 2.36 .
2 Fe 2c 13 Co 4f 6.00 .
2 Fe 2c 14 Co 4f 5.98 .
2 Fe 2c 15 Co 4f 5.98 .
2 Fe 2c 16 Co 1b 2.40 .
2 Fe 2c 17 Co 2d 5.95 .
2 Fe 2c 18 Co 2d 5.95 .
2 Fe 2c 19 Ti 2c 7.52 .
2 Fe 2c 20 Ti 2c 4.13 .
2 Fe 2c 21 Ti 2c 5.12 .
2 Fe 2c 22 Ti 2c 7.72 .
2 Fe 2c 23 Ti 2c 2.74 .
2 Fe 2c 24 Ti 2c 4.43 .
3 Fe 2c 4 Fe 2c 3.77 .
3 Fe 2c 5 Fe 2c 7.79 .
3 Fe 2c 6 Fe 2c 4.46 .
3 Fe 2c 7 Fe 1a 2.30 .
3 Fe 2c 8 Fe 2e 6.01 .
3 Fe 2c 9 Fe 2e 6.01 .
3 Fe 2c 10 Co 2c 2.42 .
3 Fe 2c 11 Co 2c 2.39 .
3 Fe 2c 12 Co 4f 2.39 .
3 Fe 2c 13 Co 4f 5.90 .
3 Fe 2c 14 Co 4f 5.90 .
3 Fe 2c 15 Co 4f 5.90 .
3 Fe 2c 16 Co 1b 6.00 .
3 Fe 2c 17 Co 2d 2.38 .
3 Fe 2c 18 Co 2d 2.38 .
3 Fe 2c 19 Ti 2c 5.28 .
3 Fe 2c 20 Ti 2c 2.80 .
3 Fe 2c 21 Ti 2c 2.75 .
3 Fe 2c 22 Ti 2c 4.30 .
3 Fe 2c 23 Ti 2c 5.08 .
3 Fe 2c 24 Ti 2c 7.88 .
4 Fe 2c 5 Fe 2c 4.46 .
4 Fe 2c 6 Fe 2c 7.79 .
4 Fe 2c 7 Fe 1a 2.30 .
4 Fe 2c 8 Fe 2e 6.01 .
4 Fe 2c 9 Fe 2e 6.01 .
4 Fe 2c 10 Co 2c 5.90 .
4 Fe 2c 11 Co 2c 5.90 .
4 Fe 2c 12 Co 4f 5.90 .
4 Fe 2c 13 Co 4f 2.42 .
4 Fe 2c 14 Co 4f 2.39 .
4 Fe 2c 15 Co 4f 2.39 .
4 Fe 2c 16 Co 1b 6.00 .
4 Fe 2c 17 Co 2d 2.38 .
4 Fe 2c 18 Co 2d 2.38 .
4 Fe 2c 19 Ti 2c 2.80 .
4 Fe 2c 20 Ti 2c 5.28 .
4 Fe 2c 21 Ti 2c 4.30 .
4 Fe 2c 22 Ti 2c 2.75 .
4 Fe 2c 23 Ti 2c 7.88 .
4 Fe 2c 24 Ti 2c 5.08 .
5 Fe 2c 6 Fe 2c 4.62 .
5 Fe 2c 7 Fe 1a 5.60 .
5 Fe 2c 8 Fe 2e 2.66 .
5 Fe 2c 9 Fe 2e 2.66 .
5 Fe 2c 10 Co 2c 6.63 .
5 Fe 2c 11 Co 2c 6.60 .
5 Fe 2c 12 Co 4f 6.60 .
5 Fe 2c 13 Co 4f 2.85 .
5 Fe 2c 14 Co 4f 2.79 .
5 Fe 2c 15 Co 4f 2.79 .
5 Fe 2c 16 Co 1b 2.70 .
5 Fe 2c 17 Co 2d 5.56 .
5 Fe 2c 18 Co 2d 5.56 .
5 Fe 2c 19 Ti 2c 2.75 .
5 Fe 2c 20 Ti 2c 7.37 .
5 Fe 2c 21 Ti 2c 7.37 .
5 Fe 2c 22 Ti 2c 4.78 .
5 Fe 2c 23 Ti 2c 4.71 .
5 Fe 2c 24 Ti 2c 2.80 .
6 Fe 2c 7 Fe 1a 5.60 .
6 Fe 2c 8 Fe 2e 2.66 .
6 Fe 2c 9 Fe 2e 2.66 .
6 Fe 2c 10 Co 2c 2.85 .
6 Fe 2c 11 Co 2c 2.79 .
6 Fe 2c 12 Co 4f 2.79 .
6 Fe 2c 13 Co 4f 6.63 .
6 Fe 2c 14 Co 4f 6.60 .
6 Fe 2c 15 Co 4f 6.60 .
6 Fe 2c 16 Co 1b 2.70 .
6 Fe 2c 17 Co 2d 5.56 .
6 Fe 2c 18 Co 2d 5.56 .
6 Fe 2c 19 Ti 2c 7.37 .
6 Fe 2c 20 Ti 2c 2.75 .
6 Fe 2c 21 Ti 2c 4.78 .
6 Fe 2c 22 Ti 2c 7.37 .
6 Fe 2c 23 Ti 2c 2.80 .
6 Fe 2c 24 Ti 2c 4.71 .
7 Fe 1a 8 Fe 2e 8.08 .
7 Fe 1a 9 Fe 2e 8.08 .
7 Fe 1a 10 Co 2c 4.71 .
7 Fe 1a 11 Co 2c 4.09 .
7 Fe 1a 12 Co 4f 4.09 .
7 Fe 1a 13 Co 4f 4.71 .
7 Fe 1a 14 Co 4f 4.09 .
7 Fe 1a 15 Co 4f 4.09 .
7 Fe 1a 16 Co 1b 7.72 .
7 Fe 1a 17 Co 2d 2.31 .
7 Fe 1a 18 Co 2d 2.31 .
7 Fe 1a 19 Ti 2c 2.99 .
7 Fe 1a 20 Ti 2c 2.99 .
7 Fe 1a 21 Ti 2c 2.78 .
7 Fe 1a 22 Ti 2c 2.78 .
7 Fe 1a 23 Ti 2c 6.61 .
7 Fe 1a 24 Ti 2c 6.61 .
8 Fe 2e 9 Fe 2e 2.32 .
8 Fe 2e 10 Co 2c 4.13 .
8 Fe 2e 11 Co 2c 4.72 .
8 Fe 2e 12 Co 4f 4.11 .
8 Fe 2e 13 Co 4f 4.13 .
8 Fe 2e 14 Co 4f 4.72 .
8 Fe 2e 15 Co 4f 4.11 .
8 Fe 2e 16 Co 1b 2.32 .
8 Fe 2e 17 Co 2d 7.73 .
8 Fe 2e 18 Co 2d 8.07 .
8 Fe 2e 19 Ti 2c 5.24 .
8 Fe 2e 20 Ti 2c 5.24 .
8 Fe 2e 21 Ti 2c 6.71 .
8 Fe 2e 22 Ti 2c 6.71 .
8 Fe 2e 23 Ti 2c 2.82 .
8 Fe 2e 24 Ti 2c 2.82 .
9 Fe 2e 10 Co 2c 4.13 .
9 Fe 2e 11 Co 2c 4.11 .
9 Fe 2e 12 Co 4f 4.72 .
9 Fe 2e 13 Co 4f 4.13 .
9 Fe 2e 14 Co 4f 4.11 .
9 Fe 2e 15 Co 4f 4.72 .
9 Fe 2e 16 Co 1b 2.32 .
9 Fe 2e 17 Co 2d 8.07 .
9 Fe 2e 18 Co 2d 7.73 .
9 Fe 2e 19 Ti 2c 5.24 .
9 Fe 2e 20 Ti 2c 5.24 .
9 Fe 2e 21 Ti 2c 6.71 .
9 Fe 2e 22 Ti 2c 6.71 .
9 Fe 2e 23 Ti 2c 2.82 .
9 Fe 2e 24 Ti 2c 2.82 .
10 Co 2c 11 Co 2c 2.35 .
10 Co 2c 12 Co 4f 2.35 .
10 Co 2c 13 Co 4f 7.68 .
10 Co 2c 14 Co 4f 8.04 .
10 Co 2c 15 Co 4f 8.04 .
10 Co 2c 16 Co 1b 4.74 .
10 Co 2c 17 Co 2d 4.08 .
10 Co 2c 18 Co 2d 4.08 .
10 Co 2c 19 Ti 2c 6.92 .
10 Co 2c 20 Ti 2c 2.64 .
10 Co 2c 21 Ti 2c 2.75 .
10 Co 2c 22 Ti 2c 5.46 .
10 Co 2c 23 Ti 2c 2.68 .
10 Co 2c 24 Ti 2c 5.60 .
11 Co 2c 12 Co 4f 2.35 .
11 Co 2c 13 Co 4f 8.04 .
11 Co 2c 14 Co 4f 7.71 .
11 Co 2c 15 Co 4f 8.06 .
11 Co 2c 16 Co 1b 4.11 .
11 Co 2c 17 Co 2d 4.69 .
11 Co 2c 18 Co 2d 4.11 .
11 Co 2c 19 Ti 2c 6.93 .
11 Co 2c 20 Ti 2c 2.65 .
11 Co 2c 21 Ti 2c 2.76 .
11 Co 2c 22 Ti 2c 5.47 .
11 Co 2c 23 Ti 2c 2.69 .
11 Co 2c 24 Ti 2c 5.59 .
12 Co 4f 13 Co 4f 8.04 .
12 Co 4f 14 Co 4f 8.06 .
12 Co 4f 15 Co 4f 7.71 .
12 Co 4f 16 Co 1b 4.12 .
12 Co 4f 17 Co 2d 4.11 .
12 Co 4f 18 Co 2d 4.69 .
12 Co 4f 19 Ti 2c 6.93 .
12 Co 4f 20 Ti 2c 2.65 .
12 Co 4f 21 Ti 2c 2.76 .
12 Co 4f 22 Ti 2c 5.47 .
12 Co 4f 23 Ti 2c 2.69 .
12 Co 4f 24 Ti 2c 5.60 .
13 Co 4f 14 Co 4f 2.35 .
13 Co 4f 15 Co 4f 2.35 .
13 Co 4f 16 Co 1b 4.74 .
13 Co 4f 17 Co 2d 4.08 .
13 Co 4f 18 Co 2d 4.08 .
13 Co 4f 19 Ti 2c 2.65 .
13 Co 4f 20 Ti 2c 6.92 .
13 Co 4f 21 Ti 2c 5.46 .
13 Co 4f 22 Ti 2c 2.75 .
13 Co 4f 23 Ti 2c 5.60 .
13 Co 4f 24 Ti 2c 2.68 .
14 Co 4f 15 Co 4f 2.35 .
14 Co 4f 16 Co 1b 4.11 .
14 Co 4f 17 Co 2d 4.69 .
14 Co 4f 18 Co 2d 4.11 .
14 Co 4f 19 Ti 2c 2.65 .
14 Co 4f 20 Ti 2c 6.93 .
14 Co 4f 21 Ti 2c 5.47 .
14 Co 4f 22 Ti 2c 2.76 .
14 Co 4f 23 Ti 2c 5.59 .
14 Co 4f 24 Ti 2c 2.69 .
15 Co 4f 16 Co 1b 4.12 .
15 Co 4f 17 Co 2d 4.11 .
15 Co 4f 18 Co 2d 4.69 .
15 Co 4f 19 Ti 2c 2.65 .
15 Co 4f 20 Ti 2c 6.93 .
15 Co 4f 21 Ti 2c 5.47 .
15 Co 4f 22 Ti 2c 2.76 .
15 Co 4f 23 Ti 2c 5.59 .
15 Co 4f 24 Ti 2c 2.69 .
16 Co 1b 17 Co 2d 8.05 .
16 Co 1b 18 Co 2d 8.05 .
16 Co 1b 19 Ti 2c 5.23 .
16 Co 1b 20 Ti 2c 5.23 .
16 Co 1b 21 Ti 2c 6.71 .
16 Co 1b 22 Ti 2c 6.71 .
16 Co 1b 23 Ti 2c 2.83 .
16 Co 1b 24 Ti 2c 2.83 .
17 Co 2d 18 Co 2d 2.31 .
17 Co 2d 19 Ti 2c 2.97 .
17 Co 2d 20 Ti 2c 2.97 .
17 Co 2d 21 Ti 2c 2.74 .
17 Co 2d 22 Ti 2c 2.74 .
17 Co 2d 23 Ti 2c 6.59 .
17 Co 2d 24 Ti 2c 6.59 .
18 Co 2d 19 Ti 2c 2.97 .
18 Co 2d 20 Ti 2c 2.97 .
18 Co 2d 21 Ti 2c 2.74 .
18 Co 2d 22 Ti 2c 2.74 .
18 Co 2d 23 Ti 2c 6.59 .
18 Co 2d 24 Ti 2c 6.59 .
19 Ti 2c 20 Ti 2c 5.33 .
19 Ti 2c 21 Ti 2c 4.94 .
19 Ti 2c 22 Ti 2c 2.99 .
19 Ti 2c 23 Ti 2c 7.15 .
19 Ti 2c 24 Ti 2c 4.44 .
20 Ti 2c 21 Ti 2c 2.99 .
20 Ti 2c 22 Ti 2c 4.94 .
20 Ti 2c 23 Ti 2c 4.44 .
20 Ti 2c 24 Ti 2c 7.15 .
21 Ti 2c 22 Ti 2c 2.90 .
21 Ti 2c 23 Ti 2c 4.73 .
21 Ti 2c 24 Ti 2c 7.62 .
22 Ti 2c 23 Ti 2c 7.62 .
22 Ti 2c 24 Ti 2c 4.72 .
23 Ti 2c 24 Ti 2c 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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