Material:

Sc2Co12P7

ID:

MMD-1764

Explore database:

Compounds with the same formula: Sc2Co12P7 (1 entry found)
Compounds with the same elements: Sc-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

Sc2Co12P7

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)

8.9568

b (Å)

8.9568

c (Å)

3.5373

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

245.758

Density (g/cm3)

6.851

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-806.4 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: Sc2Co12P7

1 entry found

Compounds with the same elements: Sc-Co-P

2 entries found

Binary compounds in Sc-Co system

4 entries found

Binary compounds in Sc-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

4.94 μB/cell

Averaged magnetic moment

0.24 μB/atom

Magnetic polarization, Js = μ0Ms

0.23 T (= 183.0 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 Sc 1e 0.666667 0.333333 0.000000 0.01 . .
2 Sc 1b 0.000000 0.000000 0.500000 0.02 . .
3 Co 3j 0.771646 0.042205 0.000000 0.36 . .
4 Co 3j 0.957795 0.729441 0.000000 0.36 . .
5 Co 3j 0.270559 0.228354 0.000000 0.36 . .
6 Co 3j 0.488223 0.545940 0.000000 0.33 . .
7 Co 3j 0.454060 0.942283 0.000000 0.33 . .
8 Co 3j 0.057717 0.511777 0.000000 0.33 . .
9 Co 3k 0.715281 0.611296 0.500000 0.24 . .
10 Co 3k 0.388704 0.103985 0.500000 0.24 . .
11 Co 3k 0.896015 0.284719 0.500000 0.24 . .
12 Co 3k 0.566872 0.798728 0.500000 0.77 . .
13 Co 3k 0.201272 0.768145 0.500000 0.77 . .
14 Co 3k 0.231855 0.433128 0.500000 0.77 . .
15 P 3j 0.742869 0.783863 0.000000 -0.01 . .
16 P 3j 0.216137 0.959006 0.000000 -0.01 . .
17 P 3j 0.040994 0.257131 0.000000 -0.01 . .
18 P 3k 0.448872 0.373861 0.500000 -0.01 . .
19 P 3k 0.626139 0.075011 0.500000 -0.01 . .
20 P 3k 0.924989 0.551128 0.500000 -0.01 . .
21 P 1c 0.333333 0.666667 0.000000 -0.02 . .
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 Sc 1e 2 Sc 1b 5.47 .
1 Sc 1e 3 Co 3j 3.18 .
1 Sc 1e 4 Co 3j 3.18 .
1 Sc 1e 5 Co 3j 3.18 .
1 Sc 1e 6 Co 3j 3.04 .
1 Sc 1e 7 Co 3j 3.04 .
1 Sc 1e 8 Co 3j 3.04 .
1 Sc 1e 9 Co 3k 2.90 .
1 Sc 1e 10 Co 3k 2.90 .
1 Sc 1e 11 Co 3k 2.90 .
1 Sc 1e 12 Co 3k 4.75 .
1 Sc 1e 13 Co 3k 4.75 .
1 Sc 1e 14 Co 3k 4.75 .
1 Sc 1e 15 P 3j 3.74 .
1 Sc 1e 16 P 3j 3.74 .
1 Sc 1e 17 P 3j 3.74 .
1 Sc 1e 18 P 3k 2.79 .
1 Sc 1e 19 P 3k 2.79 .
1 Sc 1e 20 P 3k 2.79 .
1 Sc 1e 21 P 1c 5.17 .
2 Sc 1b 3 Co 3j 2.87 .
2 Sc 1b 4 Co 3j 2.87 .
2 Sc 1b 5 Co 3j 2.87 .
2 Sc 1b 6 Co 3j 4.69 .
2 Sc 1b 7 Co 3j 4.69 .
2 Sc 1b 8 Co 3j 4.69 .
2 Sc 1b 9 Co 3k 3.12 .
2 Sc 1b 10 Co 3k 3.12 .
2 Sc 1b 11 Co 3k 3.12 .
2 Sc 1b 12 Co 3k 3.36 .
2 Sc 1b 13 Co 3k 3.36 .
2 Sc 1b 14 Co 3k 3.36 .
2 Sc 1b 15 P 3j 2.78 .
2 Sc 1b 16 P 3j 2.78 .
2 Sc 1b 17 P 3j 2.78 .
2 Sc 1b 18 P 3k 3.73 .
2 Sc 1b 19 P 3k 3.73 .
2 Sc 1b 20 P 3k 3.73 .
2 Sc 1b 21 P 1c 5.47 .
3 Co 3j 4 Co 3j 3.91 .
3 Co 3j 5 Co 3j 3.91 .
3 Co 3j 6 Co 3j 3.86 .
3 Co 3j 7 Co 3j 2.52 .
3 Co 3j 8 Co 3j 3.67 .
3 Co 3j 9 Co 3k 4.04 .
3 Co 3j 10 Co 3k 4.13 .
3 Co 3j 11 Co 3k 2.58 .
3 Co 3j 12 Co 3k 2.69 .
3 Co 3j 13 Co 3k 4.77 .
3 Co 3j 14 Co 3k 4.24 .
3 Co 3j 15 P 3j 2.20 .
3 Co 3j 16 P 3j 4.40 .
3 Co 3j 17 P 3j 2.21 .
3 Co 3j 18 P 3k 5.38 .
3 Co 3j 19 P 3k 2.30 .
3 Co 3j 20 P 3k 4.42 .
3 Co 3j 21 P 1c 3.68 .
4 Co 3j 5 Co 3j 3.91 .
4 Co 3j 6 Co 3j 3.67 .
4 Co 3j 7 Co 3j 3.86 .
4 Co 3j 8 Co 3j 2.52 .
4 Co 3j 9 Co 3k 2.58 .
4 Co 3j 10 Co 3k 4.04 .
4 Co 3j 11 Co 3k 4.13 .
4 Co 3j 12 Co 3k 4.24 .
4 Co 3j 13 Co 3k 2.69 .
4 Co 3j 14 Co 3k 4.77 .
4 Co 3j 15 P 3j 2.21 .
4 Co 3j 16 P 3j 2.20 .
4 Co 3j 17 P 3j 4.40 .
4 Co 3j 18 P 3k 4.42 .
4 Co 3j 19 P 3k 5.38 .
4 Co 3j 20 P 3k 2.30 .
4 Co 3j 21 P 1c 3.68 .
5 Co 3j 6 Co 3j 2.52 .
5 Co 3j 7 Co 3j 3.67 .
5 Co 3j 8 Co 3j 3.86 .
5 Co 3j 9 Co 3k 4.13 .
5 Co 3j 10 Co 3k 2.58 .
5 Co 3j 11 Co 3k 4.04 .
5 Co 3j 12 Co 3k 4.77 .
5 Co 3j 13 Co 3k 4.24 .
5 Co 3j 14 Co 3k 2.69 .
5 Co 3j 15 P 3j 4.40 .
5 Co 3j 16 P 3j 2.21 .
5 Co 3j 17 P 3j 2.20 .
5 Co 3j 18 P 3k 2.30 .
5 Co 3j 19 P 3k 4.42 .
5 Co 3j 20 P 3k 5.38 .
5 Co 3j 21 P 1c 3.68 .
6 Co 3j 7 Co 3j 3.71 .
6 Co 3j 8 Co 3j 3.71 .
6 Co 3j 9 Co 3k 2.53 .
6 Co 3j 10 Co 3k 4.01 .
6 Co 3j 11 Co 3k 4.93 .
6 Co 3j 12 Co 3k 2.68 .
6 Co 3j 13 Co 3k 4.34 .
6 Co 3j 14 Co 3k 2.66 .
6 Co 3j 15 P 3j 2.21 .
6 Co 3j 16 P 3j 4.56 .
6 Co 3j 17 P 3j 3.52 .
6 Co 3j 18 P 3k 2.25 .
6 Co 3j 19 P 3k 4.61 .
6 Co 3j 20 P 3k 4.27 .
6 Co 3j 21 P 1c 2.14 .
7 Co 3j 8 Co 3j 3.71 .
7 Co 3j 9 Co 3k 4.93 .
7 Co 3j 10 Co 3k 2.53 .
7 Co 3j 11 Co 3k 4.01 .
7 Co 3j 12 Co 3k 2.66 .
7 Co 3j 13 Co 3k 2.68 .
7 Co 3j 14 Co 3k 4.34 .
7 Co 3j 15 P 3j 3.52 .
7 Co 3j 16 P 3j 2.21 .
7 Co 3j 17 P 3j 4.56 .
7 Co 3j 18 P 3k 4.27 .
7 Co 3j 19 P 3k 2.25 .
7 Co 3j 20 P 3k 4.61 .
7 Co 3j 21 P 1c 2.14 .
8 Co 3j 9 Co 3k 4.01 .
8 Co 3j 10 Co 3k 4.93 .
8 Co 3j 11 Co 3k 2.53 .
8 Co 3j 12 Co 3k 4.34 .
8 Co 3j 13 Co 3k 2.66 .
8 Co 3j 14 Co 3k 2.68 .
8 Co 3j 15 P 3j 4.56 .
8 Co 3j 16 P 3j 3.52 .
8 Co 3j 17 P 3j 2.21 .
8 Co 3j 18 P 3k 4.61 .
8 Co 3j 19 P 3k 4.27 .
8 Co 3j 20 P 3k 2.25 .
8 Co 3j 21 P 1c 2.14 .
9 Co 3k 10 Co 3k 3.99 .
9 Co 3k 11 Co 3k 3.99 .
9 Co 3k 12 Co 3k 2.61 .
9 Co 3k 13 Co 3k 3.85 .
9 Co 3k 14 Co 3k 3.79 .
9 Co 3k 15 P 3j 2.28 .
9 Co 3k 16 P 3j 4.36 .
9 Co 3k 17 P 3j 5.31 .
9 Co 3k 18 P 3k 2.27 .
9 Co 3k 19 P 3k 4.46 .
9 Co 3k 20 P 3k 2.20 .
9 Co 3k 21 P 1c 4.10 .
10 Co 3k 11 Co 3k 3.99 .
10 Co 3k 12 Co 3k 3.79 .
10 Co 3k 13 Co 3k 2.61 .
10 Co 3k 14 Co 3k 3.85 .
10 Co 3k 15 P 3j 5.31 .
10 Co 3k 16 P 3j 2.28 .
10 Co 3k 17 P 3j 4.36 .
10 Co 3k 18 P 3k 2.20 .
10 Co 3k 19 P 3k 2.27 .
10 Co 3k 20 P 3k 4.46 .
10 Co 3k 21 P 1c 4.10 .
11 Co 3k 12 Co 3k 3.85 .
11 Co 3k 13 Co 3k 3.79 .
11 Co 3k 14 Co 3k 2.61 .
11 Co 3k 15 P 3j 4.36 .
11 Co 3k 16 P 3j 5.31 .
11 Co 3k 17 P 3j 2.28 .
11 Co 3k 18 P 3k 4.46 .
11 Co 3k 19 P 3k 2.20 .
11 Co 3k 20 P 3k 2.27 .
11 Co 3k 21 P 1c 4.10 .
12 Co 3k 13 Co 3k 3.15 .
12 Co 3k 14 Co 3k 3.15 .
12 Co 3k 15 P 3j 2.42 .
12 Co 3k 16 P 3j 4.42 .
12 Co 3k 17 P 3j 4.54 .
12 Co 3k 18 P 3k 3.40 .
12 Co 3k 19 P 3k 2.26 .
12 Co 3k 20 P 3k 4.72 .
12 Co 3k 21 P 1c 2.54 .
13 Co 3k 14 Co 3k 3.15 .
13 Co 3k 15 P 3j 4.54 .
13 Co 3k 16 P 3j 2.42 .
13 Co 3k 17 P 3j 4.42 .
13 Co 3k 18 P 3k 4.72 .
13 Co 3k 19 P 3k 3.40 .
13 Co 3k 20 P 3k 2.26 .
13 Co 3k 21 P 1c 2.54 .
14 Co 3k 15 P 3j 4.42 .
14 Co 3k 16 P 3j 4.54 .
14 Co 3k 17 P 3j 2.42 .
14 Co 3k 18 P 3k 2.26 .
14 Co 3k 19 P 3k 4.72 .
14 Co 3k 20 P 3k 3.40 .
14 Co 3k 21 P 1c 2.54 .
15 P 3j 16 P 3j 3.71 .
15 P 3j 17 P 3j 3.71 .
15 P 3j 18 P 3k 3.73 .
15 P 3j 19 P 3k 3.71 .
15 P 3j 20 P 3k 3.68 .
15 P 3j 21 P 1c 3.27 .
16 P 3j 17 P 3j 3.71 .
16 P 3j 18 P 3k 3.68 .
16 P 3j 19 P 3k 3.73 .
16 P 3j 20 P 3k 3.71 .
16 P 3j 21 P 1c 3.27 .
17 P 3j 18 P 3k 3.71 .
17 P 3j 19 P 3k 3.68 .
17 P 3j 20 P 3k 3.73 .
17 P 3j 21 P 1c 3.27 .
18 P 3k 19 P 3k 3.73 .
18 P 3k 20 P 3k 3.73 .
18 P 3k 21 P 1c 3.71 .
19 P 3k 20 P 3k 3.73 .
19 P 3k 21 P 1c 3.71 .
20 P 3k 21 P 1c 3.71 .
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-1191428
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