Material:

VCrFe2

ID:

MMD-2197

Explore database:

Compounds with the same formula: VCrFe2 (1 entry found)
Compounds with the same elements: V-Cr-Fe (3 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

orthorhombic

Space group number

35

Hermann-Mauguin

Cmm2

Hall

C 2 -2

Point group

mm2

Structure data:

Normalized formula

VCrFe2

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

4

Structure search

MP

Lattice parameters:

a (Å)

2.9298

b (Å)

4.0026

c (Å)

8.0612

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

94.533

Density (g/cm3)

7.540

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-36.0 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: VCrFe2

1 entry found

Compounds with the same elements: V-Cr-Fe

3 entries found

Binary compounds in V-Cr system

3 entries found

Binary compounds in V-Fe system

7 entries found

Binary compounds in Cr-Fe system

8 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.28 μB/cell

Averaged magnetic moment

0.91 μB/atom

Magnetic polarization, Js = μ0Ms

0.90 T (= 716.2 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 V 2b 0.500000 0.000000 0.748486 -0.16 . .
2 V 2b 0.000000 0.500000 0.748486 -0.16 . .
3 Cr 2a 0.000000 0.000000 0.005716 -0.14 . .
4 Cr 2a 0.500000 0.500000 0.005716 -0.14 . .
5 Fe 2a 0.000000 0.000000 0.495321 2.00 . .
6 Fe 2a 0.500000 0.000000 0.250477 2.11 . .
7 Fe 2b 0.500000 0.500000 0.495321 2.00 . .
8 Fe 2b 0.000000 0.500000 0.250477 2.11 . .
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 V 2b 2 V 2b 2.48 .
1 V 2b 3 Cr 2a 2.54 .
1 V 2b 4 Cr 2a 2.88 .
1 V 2b 5 Fe 2a 2.51 .
1 V 2b 6 Fe 2a 4.01 .
1 V 2b 7 Fe 2b 2.86 .
1 V 2b 8 Fe 2b 4.72 .
2 V 2b 3 Cr 2a 2.88 .
2 V 2b 4 Cr 2a 2.54 .
2 V 2b 5 Fe 2a 2.86 .
2 V 2b 6 Fe 2a 4.72 .
2 V 2b 7 Fe 2b 2.51 .
2 V 2b 8 Fe 2b 4.01 .
3 Cr 2a 4 Cr 2a 2.48 .
3 Cr 2a 5 Fe 2a 3.95 .
3 Cr 2a 6 Fe 2a 2.46 .
3 Cr 2a 7 Fe 2b 4.66 .
3 Cr 2a 8 Fe 2b 2.81 .
4 Cr 2a 5 Fe 2a 4.66 .
4 Cr 2a 6 Fe 2a 2.81 .
4 Cr 2a 7 Fe 2b 3.95 .
4 Cr 2a 8 Fe 2b 2.46 .
5 Fe 2a 6 Fe 2a 2.46 .
5 Fe 2a 7 Fe 2b 2.48 .
5 Fe 2a 8 Fe 2b 2.81 .
6 Fe 2a 7 Fe 2b 2.81 .
6 Fe 2a 8 Fe 2b 2.48 .
7 Fe 2b 8 Fe 2b 2.46 .
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-1216349
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