Material:

Fe7Ni5P4

ID:

MMD-2627

Explore database:

Compounds with the same formula: Fe7Ni5P4 (1 entry found)
Compounds with the same elements: Fe-Ni-P (9 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

Fe7Ni5P4

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)

4.3922

b (Å)

6.7030

c (Å)

6.7182

α (deg.)

84.182

β (deg.)

71.409

γ (deg.)

71.613

Volume (Å3)

177.895

Density (g/cm3)

7.545

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-384.9 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: Fe7Ni5P4

1 entry found

Compounds with the same elements: Fe-Ni-P

9 entries found

Binary compounds in Fe-Ni system

17 entries found

Binary compounds in Fe-P system

11 entries found

Binary compounds in Ni-P system

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

14.19 μB/cell

Averaged magnetic moment

0.89 μB/atom

Magnetic polarization, Js = μ0Ms

0.93 T (= 740.1 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 Fe 1a 0.697188 0.967856 0.184172 2.28 . .
2 Fe 1a 0.845253 0.029945 0.815134 2.28 . .
3 Fe 1a 0.340723 0.814661 0.968520 2.28 . .
4 Fe 1a 0.124554 0.183090 0.026380 2.27 . .
5 Fe 1a 0.377763 0.668332 0.606748 1.42 . .
6 Fe 1a 0.010875 0.605467 0.331188 1.40 . .
7 Fe 1a 0.948685 0.395056 0.669800 1.44 . .
8 Ni 1a 0.081876 0.953977 0.390196 0.21 . .
9 Ni 1a 0.421253 0.048821 0.609258 0.23 . .
10 Ni 1a 0.964504 0.609359 0.954550 0.30 . .
11 Ni 1a 0.528208 0.389787 0.050603 0.24 . .
12 Ni 1a 0.659762 0.331153 0.394361 0.11 . .
13 P 1a 0.227609 0.244334 0.337119 -0.04 . .
14 P 1a 0.807159 0.753798 0.658917 -0.05 . .
15 P 1a 0.526546 0.664580 0.246678 -0.05 . .
16 P 1a 0.438041 0.339786 0.756375 -0.05 . .
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 Fe 1a 2 Fe 1a 2.38 .
1 Fe 1a 3 Fe 1a 2.65 .
1 Fe 1a 4 Fe 1a 2.62 .
1 Fe 1a 5 Fe 1a 3.48 .
1 Fe 1a 6 Fe 1a 2.65 .
1 Fe 1a 7 Fe 1a 4.33 .
1 Fe 1a 8 Ni 1a 2.48 .
1 Fe 1a 9 Ni 1a 2.76 .
1 Fe 1a 10 Ni 1a 2.71 .
1 Fe 1a 11 Ni 1a 2.82 .
1 Fe 1a 12 Ni 1a 2.87 .
1 Fe 1a 13 P 1a 2.32 .
1 Fe 1a 14 P 1a 3.48 .
1 Fe 1a 15 P 1a 2.34 .
1 Fe 1a 16 P 1a 3.82 .
2 Fe 1a 3 Fe 1a 2.65 .
2 Fe 1a 4 Fe 1a 2.60 .
2 Fe 1a 5 Fe 1a 2.89 .
2 Fe 1a 6 Fe 1a 4.27 .
2 Fe 1a 7 Fe 1a 2.66 .
2 Fe 1a 8 Ni 1a 2.75 .
2 Fe 1a 9 Ni 1a 2.50 .
2 Fe 1a 10 Ni 1a 2.82 .
2 Fe 1a 11 Ni 1a 2.74 .
2 Fe 1a 12 Ni 1a 3.46 .
2 Fe 1a 13 P 1a 3.51 .
2 Fe 1a 14 P 1a 2.29 .
2 Fe 1a 15 P 1a 3.81 .
2 Fe 1a 16 P 1a 2.37 .
3 Fe 1a 4 Fe 1a 2.37 .
3 Fe 1a 5 Fe 1a 2.65 .
3 Fe 1a 6 Fe 1a 2.89 .
3 Fe 1a 7 Fe 1a 3.47 .
3 Fe 1a 8 Ni 1a 2.83 .
3 Fe 1a 9 Ni 1a 2.73 .
3 Fe 1a 10 Ni 1a 2.49 .
3 Fe 1a 11 Ni 1a 2.75 .
3 Fe 1a 12 Ni 1a 4.30 .
3 Fe 1a 13 P 1a 3.80 .
3 Fe 1a 14 P 1a 2.37 .
3 Fe 1a 15 P 1a 2.29 .
3 Fe 1a 16 P 1a 3.47 .
4 Fe 1a 5 Fe 1a 4.26 .
4 Fe 1a 6 Fe 1a 3.48 .
4 Fe 1a 7 Fe 1a 2.86 .
4 Fe 1a 8 Ni 1a 2.74 .
4 Fe 1a 9 Ni 1a 2.79 .
4 Fe 1a 10 Ni 1a 2.75 .
4 Fe 1a 11 Ni 1a 2.51 .
4 Fe 1a 12 Ni 1a 2.70 .
4 Fe 1a 13 P 1a 2.37 .
4 Fe 1a 14 P 1a 3.83 .
4 Fe 1a 15 P 1a 3.56 .
4 Fe 1a 16 P 1a 2.29 .
5 Fe 1a 6 Fe 1a 2.73 .
5 Fe 1a 7 Fe 1a 2.73 .
5 Fe 1a 8 Ni 1a 2.56 .
5 Fe 1a 9 Ni 1a 2.62 .
5 Fe 1a 10 Ni 1a 2.54 .
5 Fe 1a 11 Ni 1a 3.49 .
5 Fe 1a 12 Ni 1a 2.54 .
5 Fe 1a 13 P 1a 3.84 .
5 Fe 1a 14 P 1a 2.27 .
5 Fe 1a 15 P 1a 2.30 .
5 Fe 1a 16 P 1a 2.30 .
6 Fe 1a 7 Fe 1a 2.54 .
6 Fe 1a 8 Ni 1a 2.54 .
6 Fe 1a 9 Ni 1a 3.49 .
6 Fe 1a 10 Ni 1a 2.60 .
6 Fe 1a 11 Ni 1a 2.56 .
6 Fe 1a 12 Ni 1a 2.67 .
6 Fe 1a 13 P 1a 2.31 .
6 Fe 1a 14 P 1a 2.29 .
6 Fe 1a 15 P 1a 2.28 .
6 Fe 1a 16 P 1a 3.86 .
7 Fe 1a 8 Ni 1a 3.46 .
7 Fe 1a 9 Ni 1a 2.54 .
7 Fe 1a 10 Ni 1a 2.54 .
7 Fe 1a 11 Ni 1a 2.64 .
7 Fe 1a 12 Ni 1a 2.69 .
7 Fe 1a 13 P 1a 2.33 .
7 Fe 1a 14 P 1a 2.29 .
7 Fe 1a 15 P 1a 3.87 .
7 Fe 1a 16 P 1a 2.27 .
8 Ni 1a 9 Ni 1a 2.64 .
8 Ni 1a 10 Ni 1a 4.15 .
8 Ni 1a 11 Ni 1a 4.12 .
8 Ni 1a 12 Ni 1a 2.62 .
8 Ni 1a 13 P 1a 2.20 .
8 Ni 1a 14 P 1a 2.38 .
8 Ni 1a 15 P 1a 2.30 .
8 Ni 1a 16 P 1a 3.60 .
9 Ni 1a 10 Ni 1a 4.18 .
9 Ni 1a 11 Ni 1a 4.14 .
9 Ni 1a 12 Ni 1a 2.55 .
9 Ni 1a 13 P 1a 2.36 .
9 Ni 1a 14 P 1a 2.24 .
9 Ni 1a 15 P 1a 3.55 .
9 Ni 1a 16 P 1a 2.31 .
10 Ni 1a 11 Ni 1a 2.66 .
10 Ni 1a 12 Ni 1a 3.45 .
10 Ni 1a 13 P 1a 3.57 .
10 Ni 1a 14 P 1a 2.33 .
10 Ni 1a 15 P 1a 2.23 .
10 Ni 1a 16 P 1a 2.39 .
11 Ni 1a 12 Ni 1a 2.52 .
11 Ni 1a 13 P 1a 2.28 .
11 Ni 1a 14 P 1a 3.59 .
11 Ni 1a 15 P 1a 2.37 .
11 Ni 1a 16 P 1a 2.21 .
12 Ni 1a 13 P 1a 2.29 .
12 Ni 1a 14 P 1a 3.81 .
12 Ni 1a 15 P 1a 2.33 .
12 Ni 1a 16 P 1a 2.31 .
13 P 1a 14 P 1a 3.84 .
13 P 1a 15 P 1a 3.39 .
13 P 1a 16 P 1a 3.41 .
14 P 1a 15 P 1a 3.40 .
14 P 1a 16 P 1a 3.43 .
15 P 1a 16 P 1a 3.85 .
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-1225022
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