Material:

CrFeCoNi

ID:

MMD-3519

Explore database:

Compounds with the same formula: CrFeCoNi (2 entries found)
Compounds with the same elements: Cr-Fe-Co-Ni (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

CrFeCoNi

The number of formula units per unit cell

2

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)

4.3705

b (Å)

4.0126

c (Å)

5.0402

α (deg.)

90.000

β (deg.)

90.369

γ (deg.)

90.000

Volume (Å3)

88.388

Density (g/cm3)

8.472

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

3.8 meV/atom

Formation energy above hull

Phase diagram:


Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: CrFeCoNi

2 entries found

Compounds with the same elements: Cr-Fe-Co-Ni

2 entries found

Ternary compounds in Cr-Fe-Co system

No entries found

Ternary compounds in Cr-Fe-Ni system

No entries found

Ternary compounds in Cr-Co-Ni system

No entries found

Ternary compounds in Fe-Co-Ni system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.44 μB/cell

Averaged magnetic moment

0.30 μB/atom

Magnetic polarization, Js = μ0Ms

0.32 T (= 254.6 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 0.302737 0.000000 0.373724 -1.50 . .
2 Cr 1b 0.629626 0.500000 0.876125 -1.53 . .
3 Fe 1b 0.136183 0.500000 0.618006 1.86 . .
4 Fe 1a 0.793510 0.000000 0.623286 1.86 . .
5 Co 1b 0.637430 0.500000 0.369153 0.81 . .
6 Co 1b 0.130749 0.500000 0.120053 0.97 . .
7 Ni 1a 0.802215 0.000000 0.125789 0.17 . .
8 Ni 1a 0.296887 0.000000 0.875950 0.20 . .
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 3.52 .
1 Cr 1a 3 Fe 1b 2.47 .
1 Cr 1a 4 Fe 1a 2.48 .
1 Cr 1a 5 Co 1b 2.48 .
1 Cr 1a 6 Co 1b 2.49 .
1 Cr 1a 7 Ni 1a 2.51 .
1 Cr 1a 8 Ni 1a 2.51 .
2 Cr 1b 3 Fe 1b 2.51 .
2 Cr 1b 4 Fe 1a 2.48 .
2 Cr 1b 5 Co 1b 2.48 .
2 Cr 1b 6 Co 1b 2.50 .
2 Cr 1b 7 Ni 1a 2.48 .
2 Cr 1b 8 Ni 1a 2.48 .
3 Fe 1b 4 Fe 1a 2.50 .
3 Fe 1b 5 Co 1b 2.51 .
3 Fe 1b 6 Co 1b 2.51 .
3 Fe 1b 7 Ni 1a 3.50 .
3 Fe 1b 8 Ni 1a 2.49 .
4 Fe 1a 5 Co 1b 2.47 .
4 Fe 1a 6 Co 1b 3.52 .
4 Fe 1a 7 Ni 1a 2.51 .
4 Fe 1a 8 Ni 1a 2.52 .
5 Co 1b 6 Co 1b 2.50 .
5 Co 1b 7 Ni 1a 2.46 .
5 Co 1b 8 Ni 1a 3.52 .
6 Co 1b 7 Ni 1a 2.47 .
6 Co 1b 8 Ni 1a 2.47 .
7 Ni 1a 8 Ni 1a 2.51 .
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-1012640
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