Material:

Sc2Mn12P7

ID:

MMD-2826

Explore database:

Compounds with the same formula: Sc2Mn12P7 (1 entry found)
Compounds with the same elements: Sc-Mn-P (1 entry 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

Sc2Mn12P7

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)

9.3264

b (Å)

9.3264

c (Å)

3.4292

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

258.315

Density (g/cm3)

6.210

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-707.1 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: Sc2Mn12P7

1 entry found

Compounds with the same elements: Sc-Mn-P

1 entry found

Binary compounds in Sc-Mn system

1 entry found

Binary compounds in Sc-P system

No entries found

Binary compounds in Mn-P system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

18.91 μB/cell

Averaged magnetic moment

0.90 μB/atom

Magnetic polarization, Js = μ0Ms

0.85 T (= 676.4 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 1a 0.000000 0.000000 0.000000 -0.08 . .
2 Sc 1f 0.666667 0.333333 0.500000 -0.07 . .
3 Mn 3j 0.387481 0.288919 0.000000 1.26 . .
4 Mn 3j 0.901438 0.612519 0.000000 1.26 . .
5 Mn 3j 0.711081 0.098562 0.000000 1.26 . .
6 Mn 3j 0.609653 0.784102 0.000000 0.96 . .
7 Mn 3j 0.174450 0.390347 0.000000 0.96 . .
8 Mn 3j 0.215898 0.825550 0.000000 0.96 . .
9 Mn 3k 0.767918 0.716765 0.500000 1.57 . .
10 Mn 3k 0.948847 0.232082 0.500000 1.57 . .
11 Mn 3k 0.283235 0.051153 0.500000 1.57 . .
12 Mn 3k 0.434804 0.535393 0.500000 2.26 . .
13 Mn 3k 0.100589 0.565196 0.500000 2.26 . .
14 Mn 3k 0.464607 0.899411 0.500000 2.26 . .
15 P 3j 0.623603 0.539607 0.000000 -0.05 . .
16 P 3j 0.916004 0.376397 0.000000 -0.05 . .
17 P 3j 0.460393 0.083996 0.000000 -0.05 . .
18 P 3k 0.752065 0.957892 0.500000 -0.04 . .
19 P 3k 0.205827 0.247935 0.500000 -0.04 . .
20 P 3k 0.042108 0.794173 0.500000 -0.04 . .
21 P 1c 0.333333 0.666667 0.000000 -0.07 . .
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 1a 2 Sc 1f 5.65 .
1 Sc 1a 3 Mn 3j 3.25 .
1 Sc 1a 4 Mn 3j 3.25 .
1 Sc 1a 5 Mn 3j 3.25 .
1 Sc 1a 6 Mn 3j 3.16 .
1 Sc 1a 7 Mn 3j 3.16 .
1 Sc 1a 8 Mn 3j 3.16 .
1 Sc 1a 9 Mn 3k 2.98 .
1 Sc 1a 10 Mn 3k 2.98 .
1 Sc 1a 11 Mn 3k 2.98 .
1 Sc 1a 12 Mn 3k 4.91 .
1 Sc 1a 13 Mn 3k 4.91 .
1 Sc 1a 14 Mn 3k 4.91 .
1 Sc 1a 15 P 3j 3.96 .
1 Sc 1a 16 P 3j 3.96 .
1 Sc 1a 17 P 3j 3.96 .
1 Sc 1a 18 P 3k 2.74 .
1 Sc 1a 19 P 3k 2.74 .
1 Sc 1a 20 P 3k 2.74 .
1 Sc 1a 21 P 1c 5.38 .
2 Sc 1f 3 Mn 3j 2.97 .
2 Sc 1f 4 Mn 3j 2.97 .
2 Sc 1f 5 Mn 3j 2.97 .
2 Sc 1f 6 Mn 3j 4.81 .
2 Sc 1f 7 Mn 3j 4.81 .
2 Sc 1f 8 Mn 3j 4.81 .
2 Sc 1f 9 Mn 3k 3.21 .
2 Sc 1f 10 Mn 3k 3.21 .
2 Sc 1f 11 Mn 3k 3.21 .
2 Sc 1f 12 Mn 3k 3.51 .
2 Sc 1f 13 Mn 3k 3.51 .
2 Sc 1f 14 Mn 3k 3.51 .
2 Sc 1f 15 P 3j 2.75 .
2 Sc 1f 16 P 3j 2.75 .
2 Sc 1f 17 P 3j 2.75 .
2 Sc 1f 18 P 3k 3.96 .
2 Sc 1f 19 P 3k 3.96 .
2 Sc 1f 20 P 3k 3.96 .
2 Sc 1f 21 P 1c 5.65 .
3 Mn 3j 4 Mn 3j 4.20 .
3 Mn 3j 5 Mn 3j 4.20 .
3 Mn 3j 6 Mn 3j 4.01 .
3 Mn 3j 7 Mn 3j 2.59 .
3 Mn 3j 8 Mn 3j 3.78 .
3 Mn 3j 9 Mn 3k 4.16 .
3 Mn 3j 10 Mn 3k 4.22 .
3 Mn 3j 11 Mn 3k 2.58 .
3 Mn 3j 12 Mn 3k 2.72 .
3 Mn 3j 13 Mn 3k 4.86 .
3 Mn 3j 14 Mn 3k 4.39 .
3 Mn 3j 15 P 3j 2.27 .
3 Mn 3j 16 P 3j 4.58 .
3 Mn 3j 17 P 3j 2.33 .
3 Mn 3j 18 P 3k 5.41 .
3 Mn 3j 19 P 3k 2.30 .
3 Mn 3j 20 P 3k 4.44 .
3 Mn 3j 21 P 1c 3.80 .
4 Mn 3j 5 Mn 3j 4.20 .
4 Mn 3j 6 Mn 3j 3.78 .
4 Mn 3j 7 Mn 3j 4.01 .
4 Mn 3j 8 Mn 3j 2.59 .
4 Mn 3j 9 Mn 3k 2.58 .
4 Mn 3j 10 Mn 3k 4.16 .
4 Mn 3j 11 Mn 3k 4.22 .
4 Mn 3j 12 Mn 3k 4.39 .
4 Mn 3j 13 Mn 3k 2.72 .
4 Mn 3j 14 Mn 3k 4.86 .
4 Mn 3j 15 P 3j 2.33 .
4 Mn 3j 16 P 3j 2.27 .
4 Mn 3j 17 P 3j 4.58 .
4 Mn 3j 18 P 3k 4.44 .
4 Mn 3j 19 P 3k 5.41 .
4 Mn 3j 20 P 3k 2.30 .
4 Mn 3j 21 P 1c 3.80 .
5 Mn 3j 6 Mn 3j 2.59 .
5 Mn 3j 7 Mn 3j 3.78 .
5 Mn 3j 8 Mn 3j 4.01 .
5 Mn 3j 9 Mn 3k 4.22 .
5 Mn 3j 10 Mn 3k 2.58 .
5 Mn 3j 11 Mn 3k 4.16 .
5 Mn 3j 12 Mn 3k 4.86 .
5 Mn 3j 13 Mn 3k 4.39 .
5 Mn 3j 14 Mn 3k 2.72 .
5 Mn 3j 15 P 3j 4.58 .
5 Mn 3j 16 P 3j 2.33 .
5 Mn 3j 17 P 3j 2.27 .
5 Mn 3j 18 P 3k 2.30 .
5 Mn 3j 19 P 3k 4.44 .
5 Mn 3j 20 P 3k 5.41 .
5 Mn 3j 21 P 1c 3.80 .
6 Mn 3j 7 Mn 3j 3.88 .
6 Mn 3j 8 Mn 3j 3.88 .
6 Mn 3j 9 Mn 3k 2.54 .
6 Mn 3j 10 Mn 3k 4.15 .
6 Mn 3j 11 Mn 3k 5.10 .
6 Mn 3j 12 Mn 3k 2.68 .
6 Mn 3j 13 Mn 3k 4.47 .
6 Mn 3j 14 Mn 3k 2.72 .
6 Mn 3j 15 P 3j 2.35 .
6 Mn 3j 16 P 3j 4.78 .
6 Mn 3j 17 P 3j 3.70 .
6 Mn 3j 18 P 3k 2.28 .
6 Mn 3j 19 P 3k 4.83 .
6 Mn 3j 20 P 3k 4.34 .
6 Mn 3j 21 P 1c 2.24 .
7 Mn 3j 8 Mn 3j 3.88 .
7 Mn 3j 9 Mn 3k 5.10 .
7 Mn 3j 10 Mn 3k 2.54 .
7 Mn 3j 11 Mn 3k 4.15 .
7 Mn 3j 12 Mn 3k 2.72 .
7 Mn 3j 13 Mn 3k 2.68 .
7 Mn 3j 14 Mn 3k 4.47 .
7 Mn 3j 15 P 3j 3.70 .
7 Mn 3j 16 P 3j 2.35 .
7 Mn 3j 17 P 3j 4.78 .
7 Mn 3j 18 P 3k 4.34 .
7 Mn 3j 19 P 3k 2.28 .
7 Mn 3j 20 P 3k 4.83 .
7 Mn 3j 21 P 1c 2.24 .
8 Mn 3j 9 Mn 3k 4.15 .
8 Mn 3j 10 Mn 3k 5.10 .
8 Mn 3j 11 Mn 3k 2.54 .
8 Mn 3j 12 Mn 3k 4.47 .
8 Mn 3j 13 Mn 3k 2.72 .
8 Mn 3j 14 Mn 3k 2.68 .
8 Mn 3j 15 P 3j 4.78 .
8 Mn 3j 16 P 3j 3.70 .
8 Mn 3j 17 P 3j 2.35 .
8 Mn 3j 18 P 3k 4.83 .
8 Mn 3j 19 P 3k 4.34 .
8 Mn 3j 20 P 3k 2.28 .
8 Mn 3j 21 P 1c 2.24 .
9 Mn 3k 10 Mn 3k 4.22 .
9 Mn 3k 11 Mn 3k 4.22 .
9 Mn 3k 12 Mn 3k 2.69 .
9 Mn 3k 13 Mn 3k 4.00 .
9 Mn 3k 14 Mn 3k 3.97 .
9 Mn 3k 15 P 3j 2.29 .
9 Mn 3k 16 P 3j 4.39 .
9 Mn 3k 17 P 3j 5.39 .
9 Mn 3k 18 P 3k 2.33 .
9 Mn 3k 19 P 3k 4.58 .
9 Mn 3k 20 P 3k 2.28 .
9 Mn 3k 21 P 1c 4.21 .
10 Mn 3k 11 Mn 3k 4.22 .
10 Mn 3k 12 Mn 3k 3.97 .
10 Mn 3k 13 Mn 3k 2.69 .
10 Mn 3k 14 Mn 3k 4.00 .
10 Mn 3k 15 P 3j 5.39 .
10 Mn 3k 16 P 3j 2.29 .
10 Mn 3k 17 P 3j 4.39 .
10 Mn 3k 18 P 3k 2.28 .
10 Mn 3k 19 P 3k 2.33 .
10 Mn 3k 20 P 3k 4.58 .
10 Mn 3k 21 P 1c 4.21 .
11 Mn 3k 12 Mn 3k 4.00 .
11 Mn 3k 13 Mn 3k 3.97 .
11 Mn 3k 14 Mn 3k 2.69 .
11 Mn 3k 15 P 3j 4.39 .
11 Mn 3k 16 P 3j 5.39 .
11 Mn 3k 17 P 3j 2.29 .
11 Mn 3k 18 P 3k 4.58 .
11 Mn 3k 19 P 3k 2.28 .
11 Mn 3k 20 P 3k 2.33 .
11 Mn 3k 21 P 1c 4.21 .
12 Mn 3k 13 Mn 3k 3.26 .
12 Mn 3k 14 Mn 3k 3.26 .
12 Mn 3k 15 P 3j 2.44 .
12 Mn 3k 16 P 3j 4.62 .
12 Mn 3k 17 P 3j 4.66 .
12 Mn 3k 18 P 3k 3.55 .
12 Mn 3k 19 P 3k 2.45 .
12 Mn 3k 20 P 3k 4.92 .
12 Mn 3k 21 P 1c 2.55 .
13 Mn 3k 14 Mn 3k 3.26 .
13 Mn 3k 15 P 3j 4.66 .
13 Mn 3k 16 P 3j 2.44 .
13 Mn 3k 17 P 3j 4.62 .
13 Mn 3k 18 P 3k 4.92 .
13 Mn 3k 19 P 3k 3.55 .
13 Mn 3k 20 P 3k 2.45 .
13 Mn 3k 21 P 1c 2.55 .
14 Mn 3k 15 P 3j 4.62 .
14 Mn 3k 16 P 3j 4.66 .
14 Mn 3k 17 P 3j 2.44 .
14 Mn 3k 18 P 3k 2.45 .
14 Mn 3k 19 P 3k 4.92 .
14 Mn 3k 20 P 3k 3.55 .
14 Mn 3k 21 P 1c 2.55 .
15 P 3j 16 P 3j 3.73 .
15 P 3j 17 P 3j 3.73 .
15 P 3j 18 P 3k 3.86 .
15 P 3j 19 P 3k 3.86 .
15 P 3j 20 P 3k 3.81 .
15 P 3j 21 P 1c 3.46 .
16 P 3j 17 P 3j 3.73 .
16 P 3j 18 P 3k 3.81 .
16 P 3j 19 P 3k 3.86 .
16 P 3j 20 P 3k 3.86 .
16 P 3j 21 P 1c 3.46 .
17 P 3j 18 P 3k 3.86 .
17 P 3j 19 P 3k 3.81 .
17 P 3j 20 P 3k 3.86 .
17 P 3j 21 P 1c 3.46 .
18 P 3k 19 P 3k 3.71 .
18 P 3k 20 P 3k 3.71 .
18 P 3k 21 P 1c 3.87 .
19 P 3k 20 P 3k 3.71 .
19 P 3k 21 P 1c 3.87 .
20 P 3k 21 P 1c 3.87 .
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

Materials Project: mp-1190950
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