Material:

Ti2Co12P7

ID:

MMD-2047

Explore database:

Compounds with the same formula: Ti2Co12P7 (1 entry found)
Compounds with the same elements: Ti-Co-P (2 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

hexagonal

Space group number

174

Hermann-Mauguin

P-6

Hall

P -6

Point group

-6

Structure data:

Normalized formula

Ti2Co12P7

The number of formula units per unit cell

1

The total number of atoms per unit cell

21

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

8.8658

b (Å)

8.8658

c (Å)

3.5038

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

238.512

Density (g/cm3)

7.100

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-721.8 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Ti2Co12P7

1 entry found

Compounds with the same elements: Ti-Co-P

2 entries found

Binary compounds in Ti-Co system

7 entries found

Binary compounds in Ti-P system

No entries found

Binary compounds in Co-P system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.53 μB/cell

Averaged magnetic moment

0.26 μB/atom

Magnetic polarization, Js = μ0Ms

0.27 T (= 214.9 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 1a 0.000000 0.000000 0.000000 0.22 . .
2 Ti 1d 0.333333 0.666667 0.500000 0.15 . .
3 Co 3j 0.105563 0.397704 0.000000 0.34 . .
4 Co 3j 0.602296 0.707859 0.000000 0.34 . .
5 Co 3j 0.292141 0.894437 0.000000 0.34 . .
6 Co 3k 0.053796 0.773537 0.500000 0.27 . .
7 Co 3k 0.226463 0.280259 0.500000 0.27 . .
8 Co 3k 0.719741 0.946204 0.500000 0.27 . .
9 Co 3j 0.828429 0.612284 0.000000 0.34 . .
10 Co 3j 0.387716 0.216145 0.000000 0.34 . .
11 Co 3j 0.783855 0.171571 0.000000 0.34 . .
12 Co 3k 0.891788 0.427267 0.500000 0.81 . .
13 Co 3k 0.572733 0.464521 0.500000 0.81 . .
14 Co 3k 0.535479 0.108212 0.500000 0.81 . .
15 P 3k 0.789068 0.744243 0.500000 -0.01 . .
16 P 3k 0.255757 0.044825 0.500000 -0.01 . .
17 P 3k 0.955175 0.210932 0.500000 -0.01 . .
18 P 1e 0.666667 0.333333 0.000000 -0.02 . .
19 P 3j 0.081020 0.625325 0.000000 -0.01 . .
20 P 3j 0.374675 0.455695 0.000000 -0.01 . .
21 P 3j 0.544305 0.918980 0.000000 -0.01 . .
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 1a 2 Ti 1d 5.41 .
1 Ti 1a 3 Co 3j 3.16 .
1 Ti 1a 4 Co 3j 3.16 .
1 Ti 1a 5 Co 3j 3.16 .
1 Ti 1a 6 Co 3k 2.88 .
1 Ti 1a 7 Co 3k 2.88 .
1 Ti 1a 8 Co 3k 2.88 .
1 Ti 1a 9 Co 3j 2.98 .
1 Ti 1a 10 Co 3j 2.98 .
1 Ti 1a 11 Co 3j 2.98 .
1 Ti 1a 12 Co 3k 4.69 .
1 Ti 1a 13 Co 3k 4.69 .
1 Ti 1a 14 Co 3k 4.69 .
1 Ti 1a 15 P 3k 2.73 .
1 Ti 1a 16 P 3k 2.73 .
1 Ti 1a 17 P 3k 2.73 .
1 Ti 1a 18 P 1e 5.12 .
1 Ti 1a 19 P 3j 3.73 .
1 Ti 1a 20 P 3j 3.73 .
1 Ti 1a 21 P 3j 3.73 .
2 Ti 1d 3 Co 3j 2.83 .
2 Ti 1d 4 Co 3j 2.83 .
2 Ti 1d 5 Co 3j 2.83 .
2 Ti 1d 6 Co 3k 3.06 .
2 Ti 1d 7 Co 3k 3.06 .
2 Ti 1d 8 Co 3k 3.06 .
2 Ti 1d 9 Co 3j 4.60 .
2 Ti 1d 10 Co 3j 4.60 .
2 Ti 1d 11 Co 3j 4.60 .
2 Ti 1d 12 Co 3k 3.39 .
2 Ti 1d 13 Co 3k 3.39 .
2 Ti 1d 14 Co 3k 3.39 .
2 Ti 1d 15 P 3k 3.74 .
2 Ti 1d 16 P 3k 3.74 .
2 Ti 1d 17 P 3k 3.74 .
2 Ti 1d 18 P 1e 5.41 .
2 Ti 1d 19 P 3j 2.72 .
2 Ti 1d 20 P 3j 2.72 .
2 Ti 1d 21 P 3j 2.72 .
3 Co 3j 4 Co 3j 3.85 .
3 Co 3j 5 Co 3j 3.85 .
3 Co 3j 6 Co 3k 3.99 .
3 Co 3j 7 Co 3k 2.53 .
3 Co 3j 8 Co 3k 4.14 .
3 Co 3j 9 Co 3j 3.79 .
3 Co 3j 10 Co 3j 3.59 .
3 Co 3j 11 Co 3j 2.54 .
3 Co 3j 12 Co 3k 2.69 .
3 Co 3j 13 Co 3k 4.26 .
3 Co 3j 14 Co 3k 4.71 .
3 Co 3j 15 P 3k 5.32 .
3 Co 3j 16 P 3k 4.34 .
3 Co 3j 17 P 3k 2.32 .
3 Co 3j 18 P 1e 3.64 .
3 Co 3j 19 P 3j 2.14 .
3 Co 3j 20 P 3j 2.17 .
3 Co 3j 21 P 3j 4.30 .
4 Co 3j 5 Co 3j 3.85 .
4 Co 3j 6 Co 3k 4.14 .
4 Co 3j 7 Co 3k 3.99 .
4 Co 3j 8 Co 3k 2.53 .
4 Co 3j 9 Co 3j 2.54 .
4 Co 3j 10 Co 3j 3.79 .
4 Co 3j 11 Co 3j 3.59 .
4 Co 3j 12 Co 3k 4.71 .
4 Co 3j 13 Co 3k 2.69 .
4 Co 3j 14 Co 3k 4.26 .
4 Co 3j 15 P 3k 2.32 .
4 Co 3j 16 P 3k 5.32 .
4 Co 3j 17 P 3k 4.34 .
4 Co 3j 18 P 1e 3.64 .
4 Co 3j 19 P 3j 4.30 .
4 Co 3j 20 P 3j 2.14 .
4 Co 3j 21 P 3j 2.17 .
5 Co 3j 6 Co 3k 2.53 .
5 Co 3j 7 Co 3k 4.14 .
5 Co 3j 8 Co 3k 3.99 .
5 Co 3j 9 Co 3j 3.59 .
5 Co 3j 10 Co 3j 2.54 .
5 Co 3j 11 Co 3j 3.79 .
5 Co 3j 12 Co 3k 4.26 .
5 Co 3j 13 Co 3k 4.71 .
5 Co 3j 14 Co 3k 2.69 .
5 Co 3j 15 P 3k 4.34 .
5 Co 3j 16 P 3k 2.32 .
5 Co 3j 17 P 3k 5.32 .
5 Co 3j 18 P 1e 3.64 .
5 Co 3j 19 P 3j 2.17 .
5 Co 3j 20 P 3j 4.30 .
5 Co 3j 21 P 3j 2.14 .
6 Co 3k 7 Co 3k 3.96 .
6 Co 3k 8 Co 3k 3.96 .
6 Co 3k 9 Co 3j 2.50 .
6 Co 3k 10 Co 3j 3.95 .
6 Co 3k 11 Co 3j 4.95 .
6 Co 3k 12 Co 3k 2.66 .
6 Co 3k 13 Co 3k 3.74 .
6 Co 3k 14 Co 3k 3.79 .
6 Co 3k 15 P 3k 2.23 .
6 Co 3k 16 P 3k 2.16 .
6 Co 3k 17 P 3k 4.38 .
6 Co 3k 18 P 1e 4.08 .
6 Co 3k 19 P 3j 2.27 .
6 Co 3k 20 P 3j 5.21 .
6 Co 3k 21 P 3j 4.25 .
7 Co 3k 8 Co 3k 3.96 .
7 Co 3k 9 Co 3j 4.95 .
7 Co 3k 10 Co 3j 2.50 .
7 Co 3k 11 Co 3j 3.95 .
7 Co 3k 12 Co 3k 3.79 .
7 Co 3k 13 Co 3k 2.66 .
7 Co 3k 14 Co 3k 3.74 .
7 Co 3k 15 P 3k 4.38 .
7 Co 3k 16 P 3k 2.23 .
7 Co 3k 17 P 3k 2.16 .
7 Co 3k 18 P 1e 4.08 .
7 Co 3k 19 P 3j 4.25 .
7 Co 3k 20 P 3j 2.27 .
7 Co 3k 21 P 3j 5.21 .
8 Co 3k 9 Co 3j 3.95 .
8 Co 3k 10 Co 3j 4.95 .
8 Co 3k 11 Co 3j 2.50 .
8 Co 3k 12 Co 3k 3.74 .
8 Co 3k 13 Co 3k 3.79 .
8 Co 3k 14 Co 3k 2.66 .
8 Co 3k 15 P 3k 2.16 .
8 Co 3k 16 P 3k 4.38 .
8 Co 3k 17 P 3k 2.23 .
8 Co 3k 18 P 1e 4.08 .
8 Co 3k 19 P 3j 5.21 .
8 Co 3k 20 P 3j 4.25 .
8 Co 3k 21 P 3j 2.27 .
9 Co 3j 10 Co 3j 3.73 .
9 Co 3j 11 Co 3j 3.73 .
9 Co 3j 12 Co 3k 2.65 .
9 Co 3j 13 Co 3k 2.64 .
9 Co 3j 14 Co 3k 4.26 .
9 Co 3j 15 P 3k 2.23 .
9 Co 3j 16 P 3k 4.20 .
9 Co 3j 17 P 3k 4.58 .
9 Co 3j 18 P 1e 2.15 .
9 Co 3j 19 P 3j 2.18 .
9 Co 3j 20 P 3j 3.54 .
9 Co 3j 21 P 3j 4.54 .
10 Co 3j 11 Co 3j 3.73 .
10 Co 3j 12 Co 3k 4.26 .
10 Co 3j 13 Co 3k 2.65 .
10 Co 3j 14 Co 3k 2.64 .
10 Co 3j 15 P 3k 4.58 .
10 Co 3j 16 P 3k 2.23 .
10 Co 3j 17 P 3k 4.20 .
10 Co 3j 18 P 1e 2.15 .
10 Co 3j 19 P 3j 4.54 .
10 Co 3j 20 P 3j 2.18 .
10 Co 3j 21 P 3j 3.54 .
11 Co 3j 12 Co 3k 2.64 .
11 Co 3j 13 Co 3k 4.26 .
11 Co 3j 14 Co 3k 2.65 .
11 Co 3j 15 P 3k 4.20 .
11 Co 3j 16 P 3k 4.58 .
11 Co 3j 17 P 3k 2.23 .
11 Co 3j 18 P 1e 2.15 .
11 Co 3j 19 P 3j 3.54 .
11 Co 3j 20 P 3j 4.54 .
11 Co 3j 21 P 3j 2.18 .
12 Co 3k 13 Co 3k 3.01 .
12 Co 3k 14 Co 3k 3.01 .
12 Co 3k 15 P 3k 3.36 .
12 Co 3k 16 P 3k 4.77 .
12 Co 3k 17 P 3k 2.25 .
12 Co 3k 18 P 1e 2.47 .
12 Co 3k 19 P 3j 2.45 .
12 Co 3k 20 P 3j 4.51 .
12 Co 3k 21 P 3j 4.36 .
13 Co 3k 14 Co 3k 3.01 .
13 Co 3k 15 P 3k 2.25 .
13 Co 3k 16 P 3k 3.36 .
13 Co 3k 17 P 3k 4.77 .
13 Co 3k 18 P 1e 2.47 .
13 Co 3k 19 P 3j 4.36 .
13 Co 3k 20 P 3j 2.45 .
13 Co 3k 21 P 3j 4.51 .
14 Co 3k 15 P 3k 4.77 .
14 Co 3k 16 P 3k 2.25 .
14 Co 3k 17 P 3k 3.36 .
14 Co 3k 18 P 1e 2.47 .
14 Co 3k 19 P 3j 4.51 .
14 Co 3k 20 P 3j 4.36 .
14 Co 3k 21 P 3j 2.45 .
15 P 3k 16 P 3k 3.63 .
15 P 3k 17 P 3k 3.63 .
15 P 3k 18 P 1e 3.68 .
15 P 3k 19 P 3j 3.69 .
15 P 3k 20 P 3j 3.70 .
15 P 3k 21 P 3j 3.68 .
16 P 3k 17 P 3k 3.63 .
16 P 3k 18 P 1e 3.68 .
16 P 3k 19 P 3j 3.68 .
16 P 3k 20 P 3j 3.69 .
16 P 3k 21 P 3j 3.70 .
17 P 3k 18 P 1e 3.68 .
17 P 3k 19 P 3j 3.70 .
17 P 3k 20 P 3j 3.68 .
17 P 3k 21 P 3j 3.69 .
18 P 1e 19 P 3j 3.27 .
18 P 1e 20 P 3j 3.27 .
18 P 1e 21 P 3j 3.27 .
19 P 3j 20 P 3j 3.60 .
19 P 3j 21 P 3j 3.60 .
20 P 3j 21 P 3j 3.60 .
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:


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-867373
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