Material:

MnFeAs

ID:

MMD-2762

Explore database:

Compounds with the same formula: MnFeAs (2 entries found)
Compounds with the same elements: Mn-Fe-As (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

hexagonal

Space group number

189

Hermann-Mauguin

P-62m

Hall

P -6 -2

Point group

-6m2

Structure data:

Normalized formula

MnFeAs

The number of formula units per unit cell

3

The total number of atoms per unit cell

9

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.2631

b (Å)

6.2631

c (Å)

3.4500

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

117.200

Density (g/cm3)

7.893

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-169.8 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: MnFeAs

2 entries found

Compounds with the same elements: Mn-Fe-As

3 entries found

Binary compounds in Mn-Fe system

6 entries found

Binary compounds in Mn-As system

10 entries found

Binary compounds in Fe-As system

4 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

12.82 μB/cell

Averaged magnetic moment

1.42 μB/atom

Magnetic polarization, Js = μ0Ms

1.27 T (= 1010.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.18 MJ/m3 (= -0.13 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.37

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 3g 0.594506 0.000000 0.500000 3.01 . .
2 Mn 3g 0.405494 0.405494 0.500000 3.01 . .
3 Mn 3g 0.000000 0.594506 0.500000 3.01 . .
4 Fe 3f 0.254962 0.000000 0.000000 1.29 . .
5 Fe 3f 0.745038 0.745038 0.000000 1.29 . .
6 Fe 3f 0.000000 0.254962 0.000000 1.29 . .
7 As 2c 0.333333 0.666667 0.000000 -0.09 . .
8 As 2c 0.666667 0.333333 0.000000 -0.09 . .
9 As 1b 0.000000 0.000000 0.500000 -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 Mn 3g 2 Mn 3g 3.30 .
1 Mn 3g 3 Mn 3g 3.30 .
1 Mn 3g 4 Fe 3f 2.74 .
1 Mn 3g 5 Fe 3f 2.81 .
1 Mn 3g 6 Fe 3f 2.81 .
1 Mn 3g 7 As 2c 2.57 .
1 Mn 3g 8 As 2c 2.57 .
1 Mn 3g 9 As 1b 2.54 .
2 Mn 3g 3 Mn 3g 3.30 .
2 Mn 3g 4 Fe 3f 2.81 .
2 Mn 3g 5 Fe 3f 2.74 .
2 Mn 3g 6 Fe 3f 2.81 .
2 Mn 3g 7 As 2c 2.57 .
2 Mn 3g 8 As 2c 2.57 .
2 Mn 3g 9 As 1b 2.54 .
3 Mn 3g 4 Fe 3f 2.81 .
3 Mn 3g 5 Fe 3f 2.81 .
3 Mn 3g 6 Fe 3f 2.74 .
3 Mn 3g 7 As 2c 2.57 .
3 Mn 3g 8 As 2c 2.57 .
3 Mn 3g 9 As 1b 2.54 .
4 Fe 3f 5 Fe 3f 2.77 .
4 Fe 3f 6 Fe 3f 2.77 .
4 Fe 3f 7 As 2c 2.37 .
4 Fe 3f 8 As 2c 2.37 .
4 Fe 3f 9 As 1b 2.35 .
5 Fe 3f 6 Fe 3f 2.77 .
5 Fe 3f 7 As 2c 2.37 .
5 Fe 3f 8 As 2c 2.37 .
5 Fe 3f 9 As 1b 2.35 .
6 Fe 3f 7 As 2c 2.37 .
6 Fe 3f 8 As 2c 2.37 .
6 Fe 3f 9 As 1b 2.35 .
7 As 2c 8 As 2c 3.62 .
7 As 2c 9 As 1b 4.01 .
8 As 2c 9 As 1b 4.01 .
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) = (12, 12, 18) 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-4238
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