Material:

Co7NiP4

ID:

MMD-2654

Explore database:

Compounds with the same formula: Co7NiP4 (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

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

Co7NiP4

The number of formula units per unit cell

1

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

12

Structure search

MP

Lattice parameters:

a (Å)

5.5626

b (Å)

3.5062

c (Å)

6.5855

α (deg.)

90.000

β (deg.)

90.262

γ (deg.)

90.000

Volume (Å3)

128.439

Density (g/cm3)

7.694

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-528.8 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: Co7NiP4

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

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 Co 1b 0.644429 0.500000 0.934806 0.00 . .
2 Co 1b 0.142517 0.500000 0.564830 0.00 . .
3 Co 1a 0.358766 0.000000 0.067273 0.00 . .
4 Co 1a 0.852863 0.000000 0.434989 0.00 . .
5 Co 1b 0.034158 0.500000 0.163633 0.01 . .
6 Co 1a 0.464041 0.000000 0.665921 -0.00 . .
7 Co 1a 0.971352 0.000000 0.833016 -0.00 . .
8 Ni 1b 0.530420 0.500000 0.336357 0.00 . .
9 P 1b 0.255061 0.500000 0.877541 -0.00 . .
10 P 1b 0.754566 0.500000 0.624929 -0.00 . .
11 P 1a 0.751052 0.000000 0.119584 -0.00 . .
12 P 1a 0.240773 0.000000 0.377121 -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 Co 1b 2 Co 1b 3.70 .
1 Co 1b 3 Co 1a 2.52 .
1 Co 1b 4 Co 1a 3.90 .
1 Co 1b 5 Co 1b 2.63 .
1 Co 1b 6 Co 1a 2.68 .
1 Co 1b 7 Co 1a 2.62 .
1 Co 1b 8 Ni 1b 2.72 .
1 Co 1b 9 P 1b 2.20 .
1 Co 1b 10 P 1b 2.13 .
1 Co 1b 11 P 1a 2.21 .
1 Co 1b 12 P 1a 4.08 .
2 Co 1b 3 Co 1a 3.91 .
2 Co 1b 4 Co 1a 2.53 .
2 Co 1b 5 Co 1b 2.71 .
2 Co 1b 6 Co 1a 2.59 .
2 Co 1b 7 Co 1a 2.67 .
2 Co 1b 8 Ni 1b 2.64 .
2 Co 1b 9 P 1b 2.15 .
2 Co 1b 10 P 1b 2.20 .
2 Co 1b 11 P 1a 4.04 .
2 Co 1b 12 P 1a 2.22 .
3 Co 1a 4 Co 1a 3.65 .
3 Co 1a 5 Co 1b 2.60 .
3 Co 1a 6 Co 1a 2.71 .
3 Co 1a 7 Co 1a 2.64 .
3 Co 1a 8 Ni 1b 2.67 .
3 Co 1a 9 P 1b 2.23 .
3 Co 1a 10 P 1b 4.06 .
3 Co 1a 11 P 1a 2.21 .
3 Co 1a 12 P 1a 2.15 .
4 Co 1a 5 Co 1b 2.70 .
4 Co 1a 6 Co 1a 2.65 .
4 Co 1a 7 Co 1a 2.70 .
4 Co 1a 8 Ni 1b 2.59 .
4 Co 1a 9 P 1b 4.06 .
4 Co 1a 10 P 1b 2.22 .
4 Co 1a 11 P 1a 2.15 .
4 Co 1a 12 P 1a 2.19 .
5 Co 1b 6 Co 1a 4.43 .
5 Co 1b 7 Co 1a 2.82 .
5 Co 1b 8 Ni 1b 2.98 .
5 Co 1b 9 P 1b 2.25 .
5 Co 1b 10 P 1b 3.42 .
5 Co 1b 11 P 1a 2.37 .
5 Co 1b 12 P 1a 2.52 .
6 Co 1a 7 Co 1a 2.96 .
6 Co 1a 8 Ni 1b 2.82 .
6 Co 1a 9 P 1b 2.53 .
6 Co 1a 10 P 1b 2.40 .
6 Co 1a 11 P 1a 3.38 .
6 Co 1a 12 P 1a 2.27 .
7 Co 1a 8 Ni 1b 4.44 .
7 Co 1a 9 P 1b 2.38 .
7 Co 1a 10 P 1b 2.53 .
7 Co 1a 11 P 1a 2.25 .
7 Co 1a 12 P 1a 3.36 .
8 Ni 1b 9 P 1b 3.38 .
8 Ni 1b 10 P 1b 2.27 .
8 Ni 1b 11 P 1a 2.58 .
8 Ni 1b 12 P 1a 2.40 .
9 P 1b 10 P 1b 3.24 .
9 P 1b 11 P 1a 3.63 .
9 P 1b 12 P 1a 3.73 .
10 P 1b 11 P 1a 3.70 .
10 P 1b 12 P 1a 3.62 .
11 P 1a 12 P 1a 3.20 .
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-1226111
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