Material:

Sc2Ni12P7

ID:

MMD-3408

Explore database:

Compounds with the same formula: Sc2Ni12P7 (1 entry found)
Compounds with the same elements: Sc-Ni-P (3 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

Sc2Ni12P7

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)

8.9787

b (Å)

8.9787

c (Å)

3.5950

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

250.988

Density (g/cm3)

6.689

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-752.1 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: Sc2Ni12P7

1 entry found

Compounds with the same elements: Sc-Ni-P

3 entries found

Binary compounds in Sc-Ni system

7 entries found

Binary compounds in Sc-P system

No entries found

Binary compounds in Ni-P system

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Sc 1f 0.666667 0.333333 0.500000 0.00 . .
2 Sc 1c 0.333333 0.666667 0.000000 0.00 . .
3 Ni 3k 0.383261 0.433856 0.500000 0.00 . .
4 Ni 3k 0.050595 0.616739 0.500000 0.00 . .
5 Ni 3k 0.219859 0.093843 0.500000 -0.00 . .
6 Ni 3k 0.873984 0.780141 0.500000 -0.00 . .
7 Ni 3k 0.906157 0.126016 0.500000 -0.00 . .
8 Ni 3k 0.723627 0.878527 0.000000 -0.00 . .
9 Ni 3j 0.121473 0.845099 0.000000 -0.00 . .
10 Ni 3j 0.154901 0.276373 0.000000 -0.00 . .
11 Ni 3j 0.937196 0.373015 0.000000 0.00 . .
12 Ni 3j 0.626985 0.564182 0.000000 0.00 . .
13 Ni 3j 0.435818 0.062804 0.000000 0.00 . .
14 Ni 3j 0.566144 0.949405 0.500000 0.00 . .
15 P 1a 0.000000 0.000000 0.000000 0.00 . .
16 P 3j 0.412461 0.293881 0.000000 0.00 . .
17 P 3j 0.588235 0.706388 0.500000 0.00 . .
18 P 3j 0.293612 0.881847 0.500000 0.00 . .
19 P 3k 0.118153 0.411765 0.500000 0.00 . .
20 P 3k 0.706119 0.118580 0.000000 0.00 . .
21 P 3k 0.881420 0.587539 0.000000 0.00 . .
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 1f 2 Sc 1c 5.49 .
1 Sc 1f 3 Ni 3k 3.10 .
1 Sc 1f 4 Ni 3k 3.10 .
1 Sc 1f 5 Ni 3k 3.48 .
1 Sc 1f 6 Ni 3k 3.48 .
1 Sc 1f 7 Ni 3k 3.48 .
1 Sc 1f 8 Ni 3k 4.72 .
1 Sc 1f 9 Ni 3j 4.72 .
1 Sc 1f 10 Ni 3j 4.72 .
1 Sc 1f 11 Ni 3j 2.90 .
1 Sc 1f 12 Ni 3j 2.90 .
1 Sc 1f 13 Ni 3j 2.90 .
1 Sc 1f 14 Ni 3j 3.10 .
1 Sc 1f 15 P 1a 5.49 .
1 Sc 1f 16 P 3j 2.79 .
1 Sc 1f 17 P 3j 3.75 .
1 Sc 1f 18 P 3j 3.75 .
1 Sc 1f 19 P 3k 3.75 .
1 Sc 1f 20 P 3k 2.79 .
1 Sc 1f 21 P 3k 2.79 .
2 Sc 1c 3 Ni 3k 2.96 .
2 Sc 1c 4 Ni 3k 2.96 .
2 Sc 1c 5 Ni 3k 4.78 .
2 Sc 1c 6 Ni 3k 4.78 .
2 Sc 1c 7 Ni 3k 4.78 .
2 Sc 1c 8 Ni 3k 3.04 .
2 Sc 1c 9 Ni 3j 3.04 .
2 Sc 1c 10 Ni 3j 3.04 .
2 Sc 1c 11 Ni 3j 3.20 .
2 Sc 1c 12 Ni 3j 3.20 .
2 Sc 1c 13 Ni 3j 3.20 .
2 Sc 1c 14 Ni 3j 2.96 .
2 Sc 1c 15 P 1a 5.18 .
2 Sc 1c 16 P 3j 3.75 .
2 Sc 1c 17 P 3j 2.79 .
2 Sc 1c 18 P 3j 2.79 .
2 Sc 1c 19 P 3k 2.79 .
2 Sc 1c 20 P 3k 3.75 .
2 Sc 1c 21 P 3k 3.75 .
3 Ni 3k 4 Ni 3k 4.06 .
3 Ni 3k 5 Ni 3k 2.64 .
3 Ni 3k 6 Ni 3k 3.92 .
3 Ni 3k 7 Ni 3k 3.76 .
3 Ni 3k 8 Ni 3k 4.04 .
3 Ni 3k 9 Ni 3j 4.93 .
3 Ni 3k 10 Ni 3j 2.56 .
3 Ni 3k 11 Ni 3j 4.17 .
3 Ni 3k 12 Ni 3j 2.61 .
3 Ni 3k 13 Ni 3j 4.02 .
3 Ni 3k 14 Ni 3j 4.06 .
3 Ni 3k 15 P 1a 4.10 .
3 Ni 3k 16 P 3j 2.28 .
3 Ni 3k 17 P 3j 2.21 .
3 Ni 3k 18 P 3j 4.48 .
3 Ni 3k 19 P 3k 2.29 .
3 Ni 3k 20 P 3k 5.28 .
3 Ni 3k 21 P 3k 4.36 .
4 Ni 3k 5 Ni 3k 3.76 .
4 Ni 3k 6 Ni 3k 2.64 .
4 Ni 3k 7 Ni 3k 3.92 .
4 Ni 3k 8 Ni 3k 4.93 .
4 Ni 3k 9 Ni 3j 2.56 .
4 Ni 3k 10 Ni 3j 4.04 .
4 Ni 3k 11 Ni 3j 2.61 .
4 Ni 3k 12 Ni 3j 4.02 .
4 Ni 3k 13 Ni 3j 4.17 .
4 Ni 3k 14 Ni 3j 4.06 .
4 Ni 3k 15 P 1a 4.10 .
4 Ni 3k 16 P 3j 5.28 .
4 Ni 3k 17 P 3j 4.48 .
4 Ni 3k 18 P 3j 2.29 .
4 Ni 3k 19 P 3k 2.21 .
4 Ni 3k 20 P 3k 4.36 .
4 Ni 3k 21 P 3k 2.28 .
5 Ni 3k 6 Ni 3k 2.97 .
5 Ni 3k 7 Ni 3k 2.97 .
5 Ni 3k 8 Ni 3k 4.27 .
5 Ni 3k 9 Ni 3j 2.65 .
5 Ni 3k 10 Ni 3j 2.69 .
5 Ni 3k 11 Ni 3j 4.72 .
5 Ni 3k 12 Ni 3j 4.36 .
5 Ni 3k 13 Ni 3j 2.76 .
5 Ni 3k 14 Ni 3j 3.92 .
5 Ni 3k 15 P 1a 2.48 .
5 Ni 3k 16 P 3j 2.52 .
5 Ni 3k 17 P 3j 4.80 .
5 Ni 3k 18 P 3j 2.31 .
5 Ni 3k 19 P 3k 3.40 .
5 Ni 3k 20 P 3k 4.62 .
5 Ni 3k 21 P 3k 4.40 .
6 Ni 3k 7 Ni 3k 2.97 .
6 Ni 3k 8 Ni 3k 2.65 .
6 Ni 3k 9 Ni 3j 2.69 .
6 Ni 3k 10 Ni 3j 4.27 .
6 Ni 3k 11 Ni 3j 4.36 .
6 Ni 3k 12 Ni 3j 2.76 .
6 Ni 3k 13 Ni 3j 4.72 .
6 Ni 3k 14 Ni 3j 3.76 .
6 Ni 3k 15 P 1a 2.48 .
6 Ni 3k 16 P 3j 4.62 .
6 Ni 3k 17 P 3j 2.31 .
6 Ni 3k 18 P 3j 3.40 .
6 Ni 3k 19 P 3k 4.80 .
6 Ni 3k 20 P 3k 4.40 .
6 Ni 3k 21 P 3k 2.52 .
7 Ni 3k 8 Ni 3k 2.69 .
7 Ni 3k 9 Ni 3j 4.27 .
7 Ni 3k 10 Ni 3j 2.65 .
7 Ni 3k 11 Ni 3j 2.76 .
7 Ni 3k 12 Ni 3j 4.72 .
7 Ni 3k 13 Ni 3j 4.36 .
7 Ni 3k 14 Ni 3j 2.64 .
7 Ni 3k 15 P 1a 2.48 .
7 Ni 3k 16 P 3j 4.40 .
7 Ni 3k 17 P 3j 3.40 .
7 Ni 3k 18 P 3j 4.80 .
7 Ni 3k 19 P 3k 2.31 .
7 Ni 3k 20 P 3k 2.52 .
7 Ni 3k 21 P 3k 4.62 .
8 Ni 3k 9 Ni 3j 3.73 .
8 Ni 3k 10 Ni 3j 3.73 .
8 Ni 3k 11 Ni 3j 3.86 .
8 Ni 3k 12 Ni 3j 2.50 .
8 Ni 3k 13 Ni 3j 3.70 .
8 Ni 3k 14 Ni 3j 2.56 .
8 Ni 3k 15 P 1a 2.15 .
8 Ni 3k 16 P 3j 4.55 .
8 Ni 3k 17 P 3j 2.28 .
8 Ni 3k 18 P 3j 4.27 .
8 Ni 3k 19 P 3k 4.66 .
8 Ni 3k 20 P 3k 2.24 .
8 Ni 3k 21 P 3k 3.54 .
9 Ni 3j 10 Ni 3j 3.73 .
9 Ni 3j 11 Ni 3j 3.70 .
9 Ni 3j 12 Ni 3j 3.86 .
9 Ni 3j 13 Ni 3j 2.50 .
9 Ni 3j 14 Ni 3j 4.04 .
9 Ni 3j 15 P 1a 2.15 .
9 Ni 3j 16 P 3j 3.54 .
9 Ni 3j 17 P 3j 4.66 .
9 Ni 3j 18 P 3j 2.28 .
9 Ni 3j 19 P 3k 4.27 .
9 Ni 3j 20 P 3k 4.55 .
9 Ni 3j 21 P 3k 2.24 .
10 Ni 3j 11 Ni 3j 2.50 .
10 Ni 3j 12 Ni 3j 3.70 .
10 Ni 3j 13 Ni 3j 3.86 .
10 Ni 3j 14 Ni 3j 4.93 .
10 Ni 3j 15 P 1a 2.15 .
10 Ni 3j 16 P 3j 2.24 .
10 Ni 3j 17 P 3j 4.27 .
10 Ni 3j 18 P 3j 4.66 .
10 Ni 3j 19 P 3k 2.28 .
10 Ni 3j 20 P 3k 3.54 .
10 Ni 3j 21 P 3k 4.55 .
11 Ni 3j 12 Ni 3j 3.94 .
11 Ni 3j 13 Ni 3j 3.94 .
11 Ni 3j 14 Ni 3j 4.02 .
11 Ni 3j 15 P 1a 3.66 .
11 Ni 3j 16 P 3j 4.40 .
11 Ni 3j 17 P 3j 5.37 .
11 Ni 3j 18 P 3j 4.44 .
11 Ni 3j 19 P 3k 2.33 .
11 Ni 3j 20 P 3k 2.19 .
11 Ni 3j 21 P 3k 2.22 .
12 Ni 3j 13 Ni 3j 3.94 .
12 Ni 3j 14 Ni 3j 4.17 .
12 Ni 3j 15 P 1a 3.66 .
12 Ni 3j 16 P 3j 2.22 .
12 Ni 3j 17 P 3j 2.33 .
12 Ni 3j 18 P 3j 5.37 .
12 Ni 3j 19 P 3k 4.44 .
12 Ni 3j 20 P 3k 4.40 .
12 Ni 3j 21 P 3k 2.19 .
13 Ni 3j 14 Ni 3j 2.61 .
13 Ni 3j 15 P 1a 3.66 .
13 Ni 3j 16 P 3j 2.19 .
13 Ni 3j 17 P 3j 4.44 .
13 Ni 3j 18 P 3j 2.33 .
13 Ni 3j 19 P 3k 5.37 .
13 Ni 3j 20 P 3k 2.22 .
13 Ni 3j 21 P 3k 4.40 .
14 Ni 3j 15 P 1a 4.10 .
14 Ni 3j 16 P 3j 4.36 .
14 Ni 3j 17 P 3j 2.29 .
14 Ni 3j 18 P 3j 2.21 .
14 Ni 3j 19 P 3k 4.48 .
14 Ni 3j 20 P 3k 2.28 .
14 Ni 3j 21 P 3k 5.28 .
15 P 1a 16 P 3j 3.30 .
15 P 1a 17 P 3j 3.76 .
15 P 1a 18 P 3j 3.76 .
15 P 1a 19 P 3k 3.76 .
15 P 1a 20 P 3k 3.30 .
15 P 1a 21 P 3k 3.30 .
16 P 3j 17 P 3j 3.69 .
16 P 3j 18 P 3j 3.76 .
16 P 3j 19 P 3k 3.76 .
16 P 3j 20 P 3k 3.69 .
16 P 3j 21 P 3k 3.69 .
17 P 3j 18 P 3j 3.69 .
17 P 3j 19 P 3k 3.69 .
17 P 3j 20 P 3k 3.76 .
17 P 3j 21 P 3k 3.76 .
18 P 3j 19 P 3k 3.69 .
18 P 3j 20 P 3k 3.69 .
18 P 3j 21 P 3k 3.76 .
19 P 3k 20 P 3k 3.76 .
19 P 3k 21 P 3k 3.69 .
20 P 3k 21 P 3k 3.69 .
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-3084
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