Material:

Nb2Co12P7

ID:

MMD-1948

Explore database:

Compounds with the same formula: Nb2Co12P7 (1 entry found)
Compounds with the same elements: Nb-Co-P (4 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

Nb2Co12P7

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)

8.8416

b (Å)

8.8416

c (Å)

3.5285

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

238.882

Density (g/cm3)

7.715

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-651.7 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: Nb2Co12P7

1 entry found

Compounds with the same elements: Nb-Co-P

4 entries found

Binary compounds in Nb-Co system

8 entries found

Binary compounds in Nb-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

4.08 μB/cell

Averaged magnetic moment

0.19 μB/atom

Magnetic polarization, Js = μ0Ms

0.20 T (= 159.2 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 Nb 1f 0.666667 0.333333 0.500000 0.03 . .
2 Nb 1c 0.333333 0.666667 0.000000 0.14 . .
3 Co 3j 0.117427 0.835331 0.000000 0.24 . .
4 Co 3j 0.390325 0.439881 0.500000 0.23 . .
5 Co 3j 0.717904 0.882573 0.000000 0.24 . .
6 Co 3k 0.560119 0.950444 0.500000 0.23 . .
7 Co 3k 0.212270 0.087056 0.500000 0.72 . .
8 Co 3k 0.874786 0.787730 0.500000 0.72 . .
9 Co 3k 0.912944 0.125214 0.500000 0.72 . .
10 Co 3k 0.935433 0.375220 0.000000 0.15 . .
11 Co 3k 0.624780 0.560213 0.000000 0.15 . .
12 Co 3j 0.439787 0.064567 0.000000 0.15 . .
13 Co 3j 0.049556 0.609675 0.500000 0.23 . .
14 Co 3j 0.164669 0.282096 0.000000 0.24 . .
15 P 1a 0.000000 0.000000 0.000000 -0.01 . .
16 P 3k 0.593158 0.713138 0.500000 -0.01 . .
17 P 3k 0.709236 0.121201 0.000000 -0.00 . .
18 P 3k 0.878799 0.588035 0.000000 -0.00 . .
19 P 3j 0.411965 0.290764 0.000000 -0.00 . .
20 P 3j 0.286862 0.880020 0.500000 -0.01 . .
21 P 3j 0.119980 0.406842 0.500000 -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 Nb 1f 2 Nb 1c 5.40 .
1 Nb 1f 3 Co 3j 4.58 .
1 Nb 1f 4 Co 3j 3.03 .
1 Nb 1f 5 Co 3j 4.58 .
1 Nb 1f 6 Co 3k 3.03 .
1 Nb 1f 7 Co 3k 3.48 .
1 Nb 1f 8 Co 3k 3.48 .
1 Nb 1f 9 Co 3k 3.48 .
1 Nb 1f 10 Co 3k 2.83 .
1 Nb 1f 11 Co 3k 2.83 .
1 Nb 1f 12 Co 3j 2.83 .
1 Nb 1f 13 Co 3j 3.03 .
1 Nb 1f 14 Co 3j 4.58 .
1 Nb 1f 15 P 1a 5.40 .
1 Nb 1f 16 P 3k 3.73 .
1 Nb 1f 17 P 3k 2.73 .
1 Nb 1f 18 P 3k 2.73 .
1 Nb 1f 19 P 3j 2.73 .
1 Nb 1f 20 P 3j 3.73 .
1 Nb 1f 21 P 3j 3.73 .
2 Nb 1c 3 Co 3j 2.95 .
2 Nb 1c 4 Co 3j 2.90 .
2 Nb 1c 5 Co 3j 2.95 .
2 Nb 1c 6 Co 3k 2.90 .
2 Nb 1c 7 Co 3k 4.70 .
2 Nb 1c 8 Co 3k 4.70 .
2 Nb 1c 9 Co 3k 4.70 .
2 Nb 1c 10 Co 3k 3.15 .
2 Nb 1c 11 Co 3k 3.15 .
2 Nb 1c 12 Co 3j 3.15 .
2 Nb 1c 13 Co 3j 2.90 .
2 Nb 1c 14 Co 3j 2.95 .
2 Nb 1c 15 P 1a 5.10 .
2 Nb 1c 16 P 3k 2.76 .
2 Nb 1c 17 P 3k 3.72 .
2 Nb 1c 18 P 3k 3.72 .
2 Nb 1c 19 P 3j 3.72 .
2 Nb 1c 20 P 3j 2.76 .
2 Nb 1c 21 P 3j 2.76 .
3 Co 3j 4 Co 3j 4.96 .
3 Co 3j 5 Co 3j 3.76 .
3 Co 3j 6 Co 3k 3.94 .
3 Co 3j 7 Co 3k 2.63 .
3 Co 3j 8 Co 3k 2.64 .
3 Co 3j 9 Co 3k 4.19 .
3 Co 3j 10 Co 3k 3.55 .
3 Co 3j 11 Co 3k 3.78 .
3 Co 3j 12 Co 3j 2.54 .
3 Co 3j 13 Co 3j 2.50 .
3 Co 3j 14 Co 3j 3.76 .
3 Co 3j 15 P 1a 2.17 .
3 Co 3j 16 P 3k 4.56 .
3 Co 3j 17 P 3k 4.53 .
3 Co 3j 18 P 3k 2.15 .
3 Co 3j 19 P 3j 3.54 .
3 Co 3j 20 P 3j 2.22 .
3 Co 3j 21 P 3j 4.19 .
4 Co 3j 5 Co 3j 3.94 .
4 Co 3j 6 Co 3k 3.98 .
4 Co 3j 7 Co 3k 2.70 .
4 Co 3j 8 Co 3k 3.83 .
4 Co 3j 9 Co 3k 3.72 .
4 Co 3j 10 Co 3k 4.16 .
4 Co 3j 11 Co 3k 2.52 .
4 Co 3j 12 Co 3j 3.97 .
4 Co 3j 13 Co 3j 3.98 .
4 Co 3j 14 Co 3j 2.50 .
4 Co 3j 15 P 1a 4.09 .
4 Co 3j 16 P 3k 2.17 .
4 Co 3j 17 P 3k 5.19 .
4 Co 3j 18 P 3k 4.22 .
4 Co 3j 19 P 3j 2.27 .
4 Co 3j 20 P 3j 4.42 .
4 Co 3j 21 P 3j 2.26 .
5 Co 3j 6 Co 3k 2.50 .
5 Co 3j 7 Co 3k 4.19 .
5 Co 3j 8 Co 3k 2.63 .
5 Co 3j 9 Co 3k 2.64 .
5 Co 3j 10 Co 3k 3.78 .
5 Co 3j 11 Co 3k 2.54 .
5 Co 3j 12 Co 3j 3.55 .
5 Co 3j 13 Co 3j 4.96 .
5 Co 3j 14 Co 3j 3.76 .
5 Co 3j 15 P 1a 2.17 .
5 Co 3j 16 P 3k 2.22 .
5 Co 3j 17 P 3k 2.15 .
5 Co 3j 18 P 3k 3.54 .
5 Co 3j 19 P 3j 4.53 .
5 Co 3j 20 P 3j 4.19 .
5 Co 3j 21 P 3j 4.56 .
6 Co 3k 7 Co 3k 3.83 .
6 Co 3k 8 Co 3k 3.72 .
6 Co 3k 9 Co 3k 2.70 .
6 Co 3k 10 Co 3k 3.97 .
6 Co 3k 11 Co 3k 4.16 .
6 Co 3k 12 Co 3j 2.52 .
6 Co 3k 13 Co 3j 3.98 .
6 Co 3k 14 Co 3j 4.96 .
6 Co 3k 15 P 1a 4.09 .
6 Co 3k 16 P 3k 2.26 .
6 Co 3k 17 P 3k 2.27 .
6 Co 3k 18 P 3k 5.19 .
6 Co 3k 19 P 3j 4.22 .
6 Co 3k 20 P 3j 2.17 .
6 Co 3k 21 P 3j 4.42 .
7 Co 3k 8 Co 3k 2.83 .
7 Co 3k 9 Co 3k 2.83 .
7 Co 3k 10 Co 3k 4.67 .
7 Co 3k 11 Co 3k 4.32 .
7 Co 3k 12 Co 3j 2.76 .
7 Co 3k 13 Co 3j 3.72 .
7 Co 3k 14 Co 3j 2.64 .
7 Co 3k 15 P 1a 2.40 .
7 Co 3k 16 P 3k 4.77 .
7 Co 3k 17 P 3k 4.60 .
7 Co 3k 18 P 3k 4.27 .
7 Co 3k 19 P 3j 2.51 .
7 Co 3k 20 P 3j 2.23 .
7 Co 3k 21 P 3j 3.31 .
8 Co 3k 9 Co 3k 2.83 .
8 Co 3k 10 Co 3k 4.32 .
8 Co 3k 11 Co 3k 2.76 .
8 Co 3k 12 Co 3j 4.67 .
8 Co 3k 13 Co 3j 2.70 .
8 Co 3k 14 Co 3j 4.19 .
8 Co 3k 15 P 1a 2.40 .
8 Co 3k 16 P 3k 2.23 .
8 Co 3k 17 P 3k 4.27 .
8 Co 3k 18 P 3k 2.51 .
8 Co 3k 19 P 3j 4.60 .
8 Co 3k 20 P 3j 3.31 .
8 Co 3k 21 P 3j 4.77 .
9 Co 3k 10 Co 3k 2.76 .
9 Co 3k 11 Co 3k 4.67 .
9 Co 3k 12 Co 3j 4.32 .
9 Co 3k 13 Co 3j 3.83 .
9 Co 3k 14 Co 3j 2.63 .
9 Co 3k 15 P 1a 2.40 .
9 Co 3k 16 P 3k 3.31 .
9 Co 3k 17 P 3k 2.51 .
9 Co 3k 18 P 3k 4.60 .
9 Co 3k 19 P 3j 4.27 .
9 Co 3k 20 P 3j 4.77 .
9 Co 3k 21 P 3j 2.23 .
10 Co 3k 11 Co 3k 3.84 .
10 Co 3k 12 Co 3j 3.84 .
10 Co 3k 13 Co 3j 2.52 .
10 Co 3k 14 Co 3j 2.54 .
10 Co 3k 15 P 1a 3.64 .
10 Co 3k 16 P 3k 5.34 .
10 Co 3k 17 P 3k 2.13 .
10 Co 3k 18 P 3k 2.18 .
10 Co 3k 19 P 3j 4.30 .
10 Co 3k 20 P 3j 4.34 .
10 Co 3k 21 P 3j 2.32 .
11 Co 3k 12 Co 3j 3.84 .
11 Co 3k 13 Co 3j 3.97 .
11 Co 3k 14 Co 3j 3.55 .
11 Co 3k 15 P 1a 3.64 .
11 Co 3k 16 P 3k 2.32 .
11 Co 3k 17 P 3k 4.30 .
11 Co 3k 18 P 3k 2.13 .
11 Co 3k 19 P 3j 2.18 .
11 Co 3k 20 P 3j 5.34 .
11 Co 3k 21 P 3j 4.34 .
12 Co 3j 13 Co 3j 4.16 .
12 Co 3j 14 Co 3j 3.78 .
12 Co 3j 15 P 1a 3.64 .
12 Co 3j 16 P 3k 4.34 .
12 Co 3j 17 P 3k 2.18 .
12 Co 3j 18 P 3k 4.30 .
12 Co 3j 19 P 3j 2.13 .
12 Co 3j 20 P 3j 2.32 .
12 Co 3j 21 P 3j 5.34 .
13 Co 3j 14 Co 3j 3.94 .
13 Co 3j 15 P 1a 4.09 .
13 Co 3j 16 P 3k 4.42 .
13 Co 3j 17 P 3k 4.22 .
13 Co 3j 18 P 3k 2.27 .
13 Co 3j 19 P 3j 5.19 .
13 Co 3j 20 P 3j 2.26 .
13 Co 3j 21 P 3j 2.17 .
14 Co 3j 15 P 1a 2.17 .
14 Co 3j 16 P 3k 4.19 .
14 Co 3j 17 P 3k 3.54 .
14 Co 3j 18 P 3k 4.53 .
14 Co 3j 19 P 3j 2.15 .
14 Co 3j 20 P 3j 4.56 .
14 Co 3j 21 P 3j 2.22 .
15 P 1a 16 P 3k 3.66 .
15 P 1a 17 P 3k 3.24 .
15 P 1a 18 P 3k 3.24 .
15 P 1a 19 P 3j 3.24 .
15 P 1a 20 P 3j 3.66 .
15 P 1a 21 P 3j 3.66 .
16 P 3k 17 P 3k 3.67 .
16 P 3k 18 P 3k 3.68 .
16 P 3k 19 P 3j 3.69 .
16 P 3k 20 P 3j 3.68 .
16 P 3k 21 P 3j 3.68 .
17 P 3k 18 P 3k 3.62 .
17 P 3k 19 P 3j 3.62 .
17 P 3k 20 P 3j 3.69 .
17 P 3k 21 P 3j 3.68 .
18 P 3k 19 P 3j 3.62 .
18 P 3k 20 P 3j 3.67 .
18 P 3k 21 P 3j 3.69 .
19 P 3j 20 P 3j 3.68 .
19 P 3j 21 P 3j 3.67 .
20 P 3j 21 P 3j 3.68 .
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-15842
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