Material:

Co3Ni9P4

ID:

MMD-2658

Explore database:

Compounds with the same formula: Co3Ni9P4 (1 entry found)
Compounds with the same elements: Co-Ni-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

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

Structure data:

Normalized formula

Co3Ni9P4

The number of formula units per unit cell

1

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

16

Structure search

MP

Lattice parameters:

a (Å)

4.3735

b (Å)

6.6501

c (Å)

6.6670

α (deg.)

83.825

β (deg.)

70.953

γ (deg.)

70.879

Volume (Å3)

173.175

Density (g/cm3)

7.949

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-384.8 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Co3Ni9P4

1 entry found

Compounds with the same elements: Co-Ni-P

4 entries found

Binary compounds in Co-Ni system

8 entries found

Binary compounds in Co-P system

9 entries found

Binary compounds in Ni-P system

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.82 μB/cell

Averaged magnetic moment

0.24 μB/atom

Magnetic polarization, Js = μ0Ms

0.26 T (= 206.9 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 Co 1a 0.325646 0.811791 0.033098 1.04 . .
2 Co 1a 0.861403 0.967119 0.815329 1.16 . .
3 Co 1a 0.644505 0.031673 0.184501 1.17 . .
4 Ni 1a 0.583781 0.390255 0.948238 0.04 . .
5 Ni 1a 0.925628 0.610543 0.051687 0.10 . .
6 Ni 1a 0.464932 0.949291 0.610353 0.12 . .
7 Ni 1a 0.024503 0.051658 0.389366 0.12 . .
8 Ni 1a 0.611528 0.396135 0.332767 -0.00 . .
9 Ni 1a 0.338607 0.604375 0.667617 0.02 . .
10 Ni 1a 0.056671 0.332780 0.604246 -0.01 . .
11 Ni 1a 0.991750 0.667644 0.396673 -0.00 . .
12 Ni 1a 0.165994 0.186624 0.966803 0.18 . .
13 P 1a 0.196782 0.332852 0.238688 -0.00 . .
14 P 1a 0.765859 0.667568 0.762351 -0.01 . .
15 P 1a 0.570951 0.237072 0.665466 -0.01 . .
16 P 1a 0.471461 0.762620 0.332816 -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 Co 1a 2 Co 1a 2.74 .
1 Co 1a 3 Co 1a 2.74 .
1 Co 1a 4 Ni 1a 2.70 .
1 Co 1a 5 Ni 1a 2.49 .
1 Co 1a 6 Ni 1a 2.80 .
1 Co 1a 7 Ni 1a 2.71 .
1 Co 1a 8 Ni 1a 3.37 .
1 Co 1a 9 Ni 1a 2.90 .
1 Co 1a 10 Ni 1a 4.23 .
1 Co 1a 11 Ni 1a 2.65 .
1 Co 1a 12 Ni 1a 2.39 .
1 Co 1a 13 P 1a 3.47 .
1 Co 1a 14 P 1a 2.19 .
1 Co 1a 15 P 1a 3.73 .
1 Co 1a 16 P 1a 2.25 .
2 Co 1a 3 Co 1a 2.36 .
2 Co 1a 4 Ni 1a 2.79 .
2 Co 1a 5 Ni 1a 2.69 .
2 Co 1a 6 Ni 1a 2.51 .
2 Co 1a 7 Ni 1a 2.74 .
2 Co 1a 8 Ni 1a 4.24 .
2 Co 1a 9 Ni 1a 2.65 .
2 Co 1a 10 Ni 1a 2.91 .
2 Co 1a 11 Ni 1a 3.39 .
2 Co 1a 12 Ni 1a 2.72 .
2 Co 1a 13 P 1a 3.72 .
2 Co 1a 14 P 1a 2.25 .
2 Co 1a 15 P 1a 2.19 .
2 Co 1a 16 P 1a 3.50 .
3 Co 1a 4 Ni 1a 2.70 .
3 Co 1a 5 Ni 1a 2.78 .
3 Co 1a 6 Ni 1a 2.73 .
3 Co 1a 7 Ni 1a 2.51 .
3 Co 1a 8 Ni 1a 2.66 .
3 Co 1a 9 Ni 1a 4.24 .
3 Co 1a 10 Ni 1a 3.40 .
3 Co 1a 11 Ni 1a 2.90 .
3 Co 1a 12 Ni 1a 2.73 .
3 Co 1a 13 P 1a 2.26 .
3 Co 1a 14 P 1a 3.70 .
3 Co 1a 15 P 1a 3.50 .
3 Co 1a 16 P 1a 2.18 .
4 Ni 1a 5 Ni 1a 2.66 .
4 Ni 1a 6 Ni 1a 4.11 .
4 Ni 1a 7 Ni 1a 4.11 .
4 Ni 1a 8 Ni 1a 2.61 .
4 Ni 1a 9 Ni 1a 2.53 .
4 Ni 1a 10 Ni 1a 2.50 .
4 Ni 1a 11 Ni 1a 3.47 .
4 Ni 1a 12 Ni 1a 2.50 .
4 Ni 1a 13 P 1a 2.21 .
4 Ni 1a 14 P 1a 2.32 .
4 Ni 1a 15 P 1a 2.26 .
4 Ni 1a 16 P 1a 3.56 .
5 Ni 1a 6 Ni 1a 4.10 .
5 Ni 1a 7 Ni 1a 4.09 .
5 Ni 1a 8 Ni 1a 2.54 .
5 Ni 1a 9 Ni 1a 2.60 .
5 Ni 1a 10 Ni 1a 3.47 .
5 Ni 1a 11 Ni 1a 2.49 .
5 Ni 1a 12 Ni 1a 2.72 .
5 Ni 1a 13 P 1a 2.33 .
5 Ni 1a 14 P 1a 2.21 .
5 Ni 1a 15 P 1a 3.58 .
5 Ni 1a 16 P 1a 2.27 .
6 Ni 1a 7 Ni 1a 2.67 .
6 Ni 1a 8 Ni 1a 3.46 .
6 Ni 1a 9 Ni 1a 2.49 .
6 Ni 1a 10 Ni 1a 2.60 .
6 Ni 1a 11 Ni 1a 2.54 .
6 Ni 1a 12 Ni 1a 2.70 .
6 Ni 1a 13 P 1a 3.55 .
6 Ni 1a 14 P 1a 2.26 .
6 Ni 1a 15 P 1a 2.20 .
6 Ni 1a 16 P 1a 2.32 .
7 Ni 1a 8 Ni 1a 2.49 .
7 Ni 1a 9 Ni 1a 3.46 .
7 Ni 1a 10 Ni 1a 2.54 .
7 Ni 1a 11 Ni 1a 2.60 .
7 Ni 1a 12 Ni 1a 2.79 .
7 Ni 1a 13 P 1a 2.26 .
7 Ni 1a 14 P 1a 3.56 .
7 Ni 1a 15 P 1a 2.31 .
7 Ni 1a 16 P 1a 2.21 .
8 Ni 1a 9 Ni 1a 2.48 .
8 Ni 1a 10 Ni 1a 2.64 .
8 Ni 1a 11 Ni 1a 2.64 .
8 Ni 1a 12 Ni 1a 2.90 .
8 Ni 1a 13 P 1a 2.27 .
8 Ni 1a 14 P 1a 3.87 .
8 Ni 1a 15 P 1a 2.33 .
8 Ni 1a 16 P 1a 2.31 .
9 Ni 1a 10 Ni 1a 2.63 .
9 Ni 1a 11 Ni 1a 2.64 .
9 Ni 1a 12 Ni 1a 3.39 .
9 Ni 1a 13 P 1a 3.85 .
9 Ni 1a 14 P 1a 2.28 .
9 Ni 1a 15 P 1a 2.32 .
9 Ni 1a 16 P 1a 2.34 .
10 Ni 1a 11 Ni 1a 2.48 .
10 Ni 1a 12 Ni 1a 2.64 .
10 Ni 1a 13 P 1a 2.31 .
10 Ni 1a 14 P 1a 2.34 .
10 Ni 1a 15 P 1a 2.29 .
10 Ni 1a 16 P 1a 3.86 .
11 Ni 1a 12 Ni 1a 4.24 .
11 Ni 1a 13 P 1a 2.33 .
11 Ni 1a 14 P 1a 2.31 .
11 Ni 1a 15 P 1a 3.86 .
11 Ni 1a 16 P 1a 2.28 .
12 Ni 1a 13 P 1a 2.21 .
12 Ni 1a 14 P 1a 3.48 .
12 Ni 1a 15 P 1a 2.28 .
12 Ni 1a 16 P 1a 3.72 .
13 P 1a 14 P 1a 3.91 .
13 P 1a 15 P 1a 3.41 .
13 P 1a 16 P 1a 3.43 .
14 P 1a 15 P 1a 3.42 .
14 P 1a 16 P 1a 3.43 .
15 P 1a 16 P 1a 3.91 .
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-1226652
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