Material:

Cr3NiP4

ID:

MMD-3300

Explore database:

Compounds with the same formula: Cr3NiP4 (1 entry found)
Compounds with the same elements: Cr-Ni-P (2 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

Cr3NiP4

The number of formula units per unit cell

1

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

5.3364

b (Å)

3.0734

c (Å)

5.9578

α (deg.)

90.000

β (deg.)

90.097

γ (deg.)

90.000

Volume (Å3)

97.712

Density (g/cm3)

5.754

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-527.4 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: Cr3NiP4

1 entry found

Compounds with the same elements: Cr-Ni-P

2 entries found

Binary compounds in Cr-Ni system

13 entries found

Binary compounds in Cr-P system

6 entries found

Binary compounds in Ni-P system

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.96 μB/cell

Averaged magnetic moment

0.24 μB/atom

Magnetic polarization, Js = μ0Ms

0.23 T (= 183.0 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 Cr 1a 0.008555 0.000000 0.190948 0.02 . .
2 Cr 1b 0.493528 0.500000 0.705369 1.03 . .
3 Cr 1b 0.993279 0.500000 0.803458 0.71 . .
4 Ni 1a 0.506466 0.000000 0.302613 0.07 . .
5 P 1a 0.693272 0.000000 0.933797 -0.03 . .
6 P 1a 0.184263 0.000000 0.561542 -0.03 . .
7 P 1b 0.307645 0.500000 0.067639 -0.02 . .
8 P 1b 0.812993 0.500000 0.434633 -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 Cr 1a 2 Cr 1b 4.18 .
1 Cr 1a 3 Cr 1b 2.77 .
1 Cr 1a 4 Ni 1a 2.74 .
1 Cr 1a 5 P 1a 2.27 .
1 Cr 1a 6 P 1a 2.40 .
1 Cr 1a 7 P 1b 2.34 .
1 Cr 1a 8 P 1b 2.36 .
2 Cr 1b 3 Cr 1b 2.73 .
2 Cr 1b 4 Ni 1a 2.85 .
2 Cr 1b 5 P 1a 2.31 .
2 Cr 1b 6 P 1a 2.41 .
2 Cr 1b 7 P 1b 2.38 .
2 Cr 1b 8 P 1b 2.35 .
3 Cr 1b 4 Ni 1a 4.24 .
3 Cr 1b 5 P 1a 2.35 .
3 Cr 1b 6 P 1a 2.34 .
3 Cr 1b 7 P 1b 2.30 .
3 Cr 1b 8 P 1b 2.40 .
4 Ni 1a 5 P 1a 2.41 .
4 Ni 1a 6 P 1a 2.31 .
4 Ni 1a 7 P 1b 2.33 .
4 Ni 1a 8 P 1b 2.38 .
5 P 1a 6 P 1a 3.44 .
5 P 1a 7 P 1b 2.69 .
5 P 1a 8 P 1b 3.41 .
6 P 1a 7 P 1b 3.39 .
6 P 1a 8 P 1b 2.62 .
7 P 1b 8 P 1b 3.43 .
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-1226323
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