Material:

MnCr

ID:

MMD-3782

Explore database:

Compounds with the same formula: MnCr (1 entry found)
Compounds with the same elements: Mn-Cr (1 entry 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

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

MnCr

The number of formula units per unit cell

2

The total number of atoms per unit cell

4

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

2.8286

b (Å)

4.0342

c (Å)

3.9849

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

45.473

Density (g/cm3)

7.810

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

61.6 meV/atom

Formation energy above hull

61.6 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: MnCr

1 entry found

Compounds with the same elements: Mn-Cr

1 entry found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.67 μB/cell

Averaged magnetic moment

0.42 μB/atom

Magnetic polarization, Js = μ0Ms

0.43 T (= 342.2 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 Mn 2c 0.500000 0.000000 0.500000 1.04 . .
2 Mn 2c 0.000000 0.500000 0.500000 1.07 . .
3 Cr 2a 0.000000 0.000000 0.000000 -0.19 . .
4 Cr 2a 0.500000 0.500000 0.000000 -0.23 . .
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 Mn 2c 2 Mn 2c 2.46 .
1 Mn 2c 3 Cr 2a 2.44 .
1 Mn 2c 4 Cr 2a 2.84 .
2 Mn 2c 3 Cr 2a 2.84 .
2 Mn 2c 4 Cr 2a 2.44 .
3 Cr 2a 4 Cr 2a 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:


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-1221647
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