Material:

Ti2Co

ID:

MMD-1412

Explore database:

Compounds with the same formula: Ti2Co (2 entries found)
Compounds with the same elements: Ti-Co (7 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

cubic

Space group number

227

Hermann-Mauguin

Fd-3m

Hall

F 4d 2 3 -1d

Point group

m-3m

Structure data:

Normalized formula

Ti2Co

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

7.0816

b (Å)

7.0816

c (Å)

7.0816

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

355.129

Density (g/cm3)

5.786

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

443.2 meV/atom

Formation energy above hull

729.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Ti2Co

2 entries found

Compounds with the same elements: Ti-Co

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.88 μB/cell

Averaged magnetic moment

0.37 μB/atom

Magnetic polarization, Js = μ0Ms

0.29 T (= 230.8 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 Ti 16c 0.625000 0.125000 0.625000 0.01 . .
2 Ti 16c 0.125000 0.875000 0.875000 0.01 . .
3 Ti 16c 0.875000 0.125000 0.875000 0.01 . .
4 Ti 16c 0.375000 0.875000 0.625000 0.01 . .
5 Ti 16c 0.625000 0.625000 0.125000 0.01 . .
6 Ti 16c 0.125000 0.375000 0.375000 0.01 . .
7 Ti 16c 0.875000 0.625000 0.375000 0.01 . .
8 Ti 16c 0.375000 0.375000 0.125000 0.01 . .
9 Ti 16c 0.125000 0.125000 0.125000 0.01 . .
10 Ti 16c 0.625000 0.875000 0.375000 0.01 . .
11 Ti 16c 0.375000 0.125000 0.375000 0.01 . .
12 Ti 16c 0.875000 0.875000 0.125000 0.01 . .
13 Ti 16c 0.125000 0.625000 0.625000 0.01 . .
14 Ti 16c 0.625000 0.375000 0.875000 0.01 . .
15 Ti 16c 0.375000 0.625000 0.875000 0.01 . .
16 Ti 16c 0.875000 0.375000 0.625000 0.01 . .
17 Co 8b 0.000000 0.000000 0.500000 1.23 . .
18 Co 8b 0.250000 0.750000 0.250000 1.23 . .
19 Co 8b 0.000000 0.500000 0.000000 1.23 . .
20 Co 8b 0.250000 0.250000 0.750000 1.23 . .
21 Co 8b 0.500000 0.000000 0.000000 1.23 . .
22 Co 8b 0.750000 0.750000 0.750000 1.23 . .
23 Co 8b 0.500000 0.500000 0.500000 1.23 . .
24 Co 8b 0.750000 0.250000 0.250000 1.23 . .
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 Ti 16c 2 Ti 16c 4.34 .
1 Ti 16c 3 Ti 16c 2.50 .
1 Ti 16c 4 Ti 16c 2.50 .
1 Ti 16c 5 Ti 16c 5.01 .
1 Ti 16c 6 Ti 16c 4.34 .
1 Ti 16c 7 Ti 16c 4.34 .
1 Ti 16c 8 Ti 16c 4.34 .
1 Ti 16c 9 Ti 16c 5.01 .
1 Ti 16c 10 Ti 16c 2.50 .
1 Ti 16c 11 Ti 16c 2.50 .
1 Ti 16c 12 Ti 16c 4.34 .
1 Ti 16c 13 Ti 16c 5.01 .
1 Ti 16c 14 Ti 16c 2.50 .
1 Ti 16c 15 Ti 16c 4.34 .
1 Ti 16c 16 Ti 16c 2.50 .
1 Ti 16c 17 Co 8b 2.94 .
1 Ti 16c 18 Co 8b 4.60 .
1 Ti 16c 19 Co 8b 4.60 .
1 Ti 16c 20 Co 8b 2.94 .
1 Ti 16c 21 Co 8b 2.94 .
1 Ti 16c 22 Co 8b 2.94 .
1 Ti 16c 23 Co 8b 2.94 .
1 Ti 16c 24 Co 8b 2.94 .
2 Ti 16c 3 Ti 16c 2.50 .
2 Ti 16c 4 Ti 16c 2.50 .
2 Ti 16c 5 Ti 16c 4.34 .
2 Ti 16c 6 Ti 16c 5.01 .
2 Ti 16c 7 Ti 16c 4.34 .
2 Ti 16c 8 Ti 16c 4.34 .
2 Ti 16c 9 Ti 16c 2.50 .
2 Ti 16c 10 Ti 16c 5.01 .
2 Ti 16c 11 Ti 16c 4.34 .
2 Ti 16c 12 Ti 16c 2.50 .
2 Ti 16c 13 Ti 16c 2.50 .
2 Ti 16c 14 Ti 16c 5.01 .
2 Ti 16c 15 Ti 16c 2.50 .
2 Ti 16c 16 Ti 16c 4.34 .
2 Ti 16c 17 Co 8b 2.94 .
2 Ti 16c 18 Co 8b 2.94 .
2 Ti 16c 19 Co 8b 2.94 .
2 Ti 16c 20 Co 8b 2.94 .
2 Ti 16c 21 Co 8b 2.94 .
2 Ti 16c 22 Co 8b 2.94 .
2 Ti 16c 23 Co 8b 4.60 .
2 Ti 16c 24 Co 8b 4.60 .
3 Ti 16c 4 Ti 16c 4.34 .
3 Ti 16c 5 Ti 16c 4.34 .
3 Ti 16c 6 Ti 16c 4.34 .
3 Ti 16c 7 Ti 16c 5.01 .
3 Ti 16c 8 Ti 16c 4.34 .
3 Ti 16c 9 Ti 16c 2.50 .
3 Ti 16c 10 Ti 16c 4.34 .
3 Ti 16c 11 Ti 16c 5.01 .
3 Ti 16c 12 Ti 16c 2.50 .
3 Ti 16c 13 Ti 16c 4.34 .
3 Ti 16c 14 Ti 16c 2.50 .
3 Ti 16c 15 Ti 16c 5.01 .
3 Ti 16c 16 Ti 16c 2.50 .
3 Ti 16c 17 Co 8b 2.94 .
3 Ti 16c 18 Co 8b 4.60 .
3 Ti 16c 19 Co 8b 2.94 .
3 Ti 16c 20 Co 8b 2.94 .
3 Ti 16c 21 Co 8b 2.94 .
3 Ti 16c 22 Co 8b 2.94 .
3 Ti 16c 23 Co 8b 4.60 .
3 Ti 16c 24 Co 8b 2.94 .
4 Ti 16c 5 Ti 16c 4.34 .
4 Ti 16c 6 Ti 16c 4.34 .
4 Ti 16c 7 Ti 16c 4.34 .
4 Ti 16c 8 Ti 16c 5.01 .
4 Ti 16c 9 Ti 16c 4.34 .
4 Ti 16c 10 Ti 16c 2.50 .
4 Ti 16c 11 Ti 16c 2.50 .
4 Ti 16c 12 Ti 16c 5.01 .
4 Ti 16c 13 Ti 16c 2.50 .
4 Ti 16c 14 Ti 16c 4.34 .
4 Ti 16c 15 Ti 16c 2.50 .
4 Ti 16c 16 Ti 16c 5.01 .
4 Ti 16c 17 Co 8b 2.94 .
4 Ti 16c 18 Co 8b 2.94 .
4 Ti 16c 19 Co 8b 4.60 .
4 Ti 16c 20 Co 8b 2.94 .
4 Ti 16c 21 Co 8b 2.94 .
4 Ti 16c 22 Co 8b 2.94 .
4 Ti 16c 23 Co 8b 2.94 .
4 Ti 16c 24 Co 8b 4.60 .
5 Ti 16c 6 Ti 16c 4.34 .
5 Ti 16c 7 Ti 16c 2.50 .
5 Ti 16c 8 Ti 16c 2.50 .
5 Ti 16c 9 Ti 16c 5.01 .
5 Ti 16c 10 Ti 16c 2.50 .
5 Ti 16c 11 Ti 16c 4.34 .
5 Ti 16c 12 Ti 16c 2.50 .
5 Ti 16c 13 Ti 16c 5.01 .
5 Ti 16c 14 Ti 16c 2.50 .
5 Ti 16c 15 Ti 16c 2.50 .
5 Ti 16c 16 Ti 16c 4.34 .
5 Ti 16c 17 Co 8b 4.60 .
5 Ti 16c 18 Co 8b 2.94 .
5 Ti 16c 19 Co 8b 2.94 .
5 Ti 16c 20 Co 8b 4.60 .
5 Ti 16c 21 Co 8b 2.94 .
5 Ti 16c 22 Co 8b 2.94 .
5 Ti 16c 23 Co 8b 2.94 .
5 Ti 16c 24 Co 8b 2.94 .
6 Ti 16c 7 Ti 16c 2.50 .
6 Ti 16c 8 Ti 16c 2.50 .
6 Ti 16c 9 Ti 16c 2.50 .
6 Ti 16c 10 Ti 16c 5.01 .
6 Ti 16c 11 Ti 16c 2.50 .
6 Ti 16c 12 Ti 16c 4.34 .
6 Ti 16c 13 Ti 16c 2.50 .
6 Ti 16c 14 Ti 16c 5.01 .
6 Ti 16c 15 Ti 16c 4.34 .
6 Ti 16c 16 Ti 16c 2.50 .
6 Ti 16c 17 Co 8b 2.94 .
6 Ti 16c 18 Co 8b 2.94 .
6 Ti 16c 19 Co 8b 2.94 .
6 Ti 16c 20 Co 8b 2.94 .
6 Ti 16c 21 Co 8b 4.60 .
6 Ti 16c 22 Co 8b 4.60 .
6 Ti 16c 23 Co 8b 2.94 .
6 Ti 16c 24 Co 8b 2.94 .
7 Ti 16c 8 Ti 16c 4.34 .
7 Ti 16c 9 Ti 16c 4.34 .
7 Ti 16c 10 Ti 16c 2.50 .
7 Ti 16c 11 Ti 16c 5.01 .
7 Ti 16c 12 Ti 16c 2.50 .
7 Ti 16c 13 Ti 16c 2.50 .
7 Ti 16c 14 Ti 16c 4.34 .
7 Ti 16c 15 Ti 16c 5.01 .
7 Ti 16c 16 Ti 16c 2.50 .
7 Ti 16c 17 Co 8b 2.94 .
7 Ti 16c 18 Co 8b 2.94 .
7 Ti 16c 19 Co 8b 2.94 .
7 Ti 16c 20 Co 8b 4.60 .
7 Ti 16c 21 Co 8b 4.60 .
7 Ti 16c 22 Co 8b 2.94 .
7 Ti 16c 23 Co 8b 2.94 .
7 Ti 16c 24 Co 8b 2.94 .
8 Ti 16c 9 Ti 16c 2.50 .
8 Ti 16c 10 Ti 16c 4.34 .
8 Ti 16c 11 Ti 16c 2.50 .
8 Ti 16c 12 Ti 16c 5.01 .
8 Ti 16c 13 Ti 16c 4.34 .
8 Ti 16c 14 Ti 16c 2.50 .
8 Ti 16c 15 Ti 16c 2.50 .
8 Ti 16c 16 Ti 16c 5.01 .
8 Ti 16c 17 Co 8b 4.60 .
8 Ti 16c 18 Co 8b 2.94 .
8 Ti 16c 19 Co 8b 2.94 .
8 Ti 16c 20 Co 8b 2.94 .
8 Ti 16c 21 Co 8b 2.94 .
8 Ti 16c 22 Co 8b 4.60 .
8 Ti 16c 23 Co 8b 2.94 .
8 Ti 16c 24 Co 8b 2.94 .
9 Ti 16c 10 Ti 16c 4.34 .
9 Ti 16c 11 Ti 16c 2.50 .
9 Ti 16c 12 Ti 16c 2.50 .
9 Ti 16c 13 Ti 16c 5.01 .
9 Ti 16c 14 Ti 16c 4.34 .
9 Ti 16c 15 Ti 16c 4.34 .
9 Ti 16c 16 Ti 16c 4.34 .
9 Ti 16c 17 Co 8b 2.94 .
9 Ti 16c 18 Co 8b 2.94 .
9 Ti 16c 19 Co 8b 2.94 .
9 Ti 16c 20 Co 8b 2.94 .
9 Ti 16c 21 Co 8b 2.94 .
9 Ti 16c 22 Co 8b 4.60 .
9 Ti 16c 23 Co 8b 4.60 .
9 Ti 16c 24 Co 8b 2.94 .
10 Ti 16c 11 Ti 16c 2.50 .
10 Ti 16c 12 Ti 16c 2.50 .
10 Ti 16c 13 Ti 16c 4.34 .
10 Ti 16c 14 Ti 16c 5.01 .
10 Ti 16c 15 Ti 16c 4.34 .
10 Ti 16c 16 Ti 16c 4.34 .
10 Ti 16c 17 Co 8b 2.94 .
10 Ti 16c 18 Co 8b 2.94 .
10 Ti 16c 19 Co 8b 4.60 .
10 Ti 16c 20 Co 8b 4.60 .
10 Ti 16c 21 Co 8b 2.94 .
10 Ti 16c 22 Co 8b 2.94 .
10 Ti 16c 23 Co 8b 2.94 .
10 Ti 16c 24 Co 8b 2.94 .
11 Ti 16c 12 Ti 16c 4.34 .
11 Ti 16c 13 Ti 16c 4.34 .
11 Ti 16c 14 Ti 16c 4.34 .
11 Ti 16c 15 Ti 16c 5.01 .
11 Ti 16c 16 Ti 16c 4.34 .
11 Ti 16c 17 Co 8b 2.94 .
11 Ti 16c 18 Co 8b 2.94 .
11 Ti 16c 19 Co 8b 4.60 .
11 Ti 16c 20 Co 8b 2.94 .
11 Ti 16c 21 Co 8b 2.94 .
11 Ti 16c 22 Co 8b 4.60 .
11 Ti 16c 23 Co 8b 2.94 .
11 Ti 16c 24 Co 8b 2.94 .
12 Ti 16c 13 Ti 16c 4.34 .
12 Ti 16c 14 Ti 16c 4.34 .
12 Ti 16c 15 Ti 16c 4.34 .
12 Ti 16c 16 Ti 16c 5.01 .
12 Ti 16c 17 Co 8b 2.94 .
12 Ti 16c 18 Co 8b 2.94 .
12 Ti 16c 19 Co 8b 2.94 .
12 Ti 16c 20 Co 8b 4.60 .
12 Ti 16c 21 Co 8b 2.94 .
12 Ti 16c 22 Co 8b 2.94 .
12 Ti 16c 23 Co 8b 4.60 .
12 Ti 16c 24 Co 8b 2.94 .
13 Ti 16c 14 Ti 16c 4.34 .
13 Ti 16c 15 Ti 16c 2.50 .
13 Ti 16c 16 Ti 16c 2.50 .
13 Ti 16c 17 Co 8b 2.94 .
13 Ti 16c 18 Co 8b 2.94 .
13 Ti 16c 19 Co 8b 2.94 .
13 Ti 16c 20 Co 8b 2.94 .
13 Ti 16c 21 Co 8b 4.60 .
13 Ti 16c 22 Co 8b 2.94 .
13 Ti 16c 23 Co 8b 2.94 .
13 Ti 16c 24 Co 8b 4.60 .
14 Ti 16c 15 Ti 16c 2.50 .
14 Ti 16c 16 Ti 16c 2.50 .
14 Ti 16c 17 Co 8b 4.60 .
14 Ti 16c 18 Co 8b 4.60 .
14 Ti 16c 19 Co 8b 2.94 .
14 Ti 16c 20 Co 8b 2.94 .
14 Ti 16c 21 Co 8b 2.94 .
14 Ti 16c 22 Co 8b 2.94 .
14 Ti 16c 23 Co 8b 2.94 .
14 Ti 16c 24 Co 8b 2.94 .
15 Ti 16c 16 Ti 16c 4.34 .
15 Ti 16c 17 Co 8b 4.60 .
15 Ti 16c 18 Co 8b 2.94 .
15 Ti 16c 19 Co 8b 2.94 .
15 Ti 16c 20 Co 8b 2.94 .
15 Ti 16c 21 Co 8b 2.94 .
15 Ti 16c 22 Co 8b 2.94 .
15 Ti 16c 23 Co 8b 2.94 .
15 Ti 16c 24 Co 8b 4.60 .
16 Ti 16c 17 Co 8b 2.94 .
16 Ti 16c 18 Co 8b 4.60 .
16 Ti 16c 19 Co 8b 2.94 .
16 Ti 16c 20 Co 8b 2.94 .
16 Ti 16c 21 Co 8b 4.60 .
16 Ti 16c 22 Co 8b 2.94 .
16 Ti 16c 23 Co 8b 2.94 .
16 Ti 16c 24 Co 8b 2.94 .
17 Co 8b 18 Co 8b 3.07 .
17 Co 8b 19 Co 8b 5.01 .
17 Co 8b 20 Co 8b 3.07 .
17 Co 8b 21 Co 8b 5.01 .
17 Co 8b 22 Co 8b 3.07 .
17 Co 8b 23 Co 8b 5.01 .
17 Co 8b 24 Co 8b 3.07 .
18 Co 8b 19 Co 8b 3.07 .
18 Co 8b 20 Co 8b 5.01 .
18 Co 8b 21 Co 8b 3.07 .
18 Co 8b 22 Co 8b 5.01 .
18 Co 8b 23 Co 8b 3.07 .
18 Co 8b 24 Co 8b 5.01 .
19 Co 8b 20 Co 8b 3.07 .
19 Co 8b 21 Co 8b 5.01 .
19 Co 8b 22 Co 8b 3.07 .
19 Co 8b 23 Co 8b 5.01 .
19 Co 8b 24 Co 8b 3.07 .
20 Co 8b 21 Co 8b 3.07 .
20 Co 8b 22 Co 8b 5.01 .
20 Co 8b 23 Co 8b 3.07 .
20 Co 8b 24 Co 8b 5.01 .
21 Co 8b 22 Co 8b 3.07 .
21 Co 8b 23 Co 8b 5.01 .
21 Co 8b 24 Co 8b 3.07 .
22 Co 8b 23 Co 8b 3.07 .
22 Co 8b 24 Co 8b 5.01 .
23 Co 8b 24 Co 8b 3.07 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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

Materials Project: mp-30566
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: