Material:

MnZn3

ID:

MMD-941

Explore database:

Compounds with the same formula: MnZn3 (4 entries found)
Compounds with the same elements: Mn-Zn (10 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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

MnZn3

The number of formula units per unit cell

3

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.7363

b (Å)

2.7363

c (Å)

26.7737

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

173.604

Density (g/cm3)

7.207

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

94.8 meV/atom

Formation energy above hull

113.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: MnZn3

4 entries found

Compounds with the same elements: Mn-Zn

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.94 μB/cell

Averaged magnetic moment

0.74 μB/atom

Magnetic polarization, Js = μ0Ms

0.60 T (= 477.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.06 MJ/m3 (= -1.15 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.92

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 3a 0.000000 0.000000 0.000000 2.94 . .
2 Mn 3a 0.666667 0.333333 0.333333 2.94 . .
3 Mn 3a 0.333333 0.666667 0.666667 2.94 . .
4 Zn 6c 0.333333 0.666667 0.919818 -0.02 . .
5 Zn 6c 0.666667 0.333333 0.833333 0.01 . .
6 Zn 6c 0.000000 0.000000 0.746848 -0.02 . .
7 Zn 6c 0.000000 0.000000 0.253152 -0.02 . .
8 Zn 6c 0.333333 0.666667 0.166667 0.01 . .
9 Zn 6c 0.666667 0.333333 0.080182 -0.02 . .
10 Zn 3b 0.666667 0.333333 0.586485 -0.02 . .
11 Zn 3b 0.000000 0.000000 0.500000 0.01 . .
12 Zn 3b 0.333333 0.666667 0.413515 -0.02 . .
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 3a 2 Mn 3a 9.06 .
1 Mn 3a 3 Mn 3a 9.06 .
1 Mn 3a 4 Zn 6c 2.67 .
1 Mn 3a 5 Zn 6c 4.73 .
1 Mn 3a 6 Zn 6c 6.78 .
1 Mn 3a 7 Zn 6c 6.78 .
1 Mn 3a 8 Zn 6c 4.73 .
1 Mn 3a 9 Zn 6c 2.67 .
1 Mn 3a 10 Zn 3b 11.18 .
1 Mn 3a 11 Zn 3b 13.39 .
1 Mn 3a 12 Zn 3b 11.18 .
2 Mn 3a 3 Mn 3a 9.06 .
2 Mn 3a 4 Zn 6c 11.18 .
2 Mn 3a 5 Zn 6c 13.39 .
2 Mn 3a 6 Zn 6c 11.18 .
2 Mn 3a 7 Zn 6c 2.67 .
2 Mn 3a 8 Zn 6c 4.73 .
2 Mn 3a 9 Zn 6c 6.78 .
2 Mn 3a 10 Zn 3b 6.78 .
2 Mn 3a 11 Zn 3b 4.73 .
2 Mn 3a 12 Zn 3b 2.67 .
3 Mn 3a 4 Zn 6c 6.78 .
3 Mn 3a 5 Zn 6c 4.73 .
3 Mn 3a 6 Zn 6c 2.67 .
3 Mn 3a 7 Zn 6c 11.18 .
3 Mn 3a 8 Zn 6c 13.39 .
3 Mn 3a 9 Zn 6c 11.18 .
3 Mn 3a 10 Zn 3b 2.67 .
3 Mn 3a 11 Zn 3b 4.73 .
3 Mn 3a 12 Zn 3b 6.78 .
4 Zn 6c 5 Zn 6c 2.80 .
4 Zn 6c 6 Zn 6c 4.89 .
4 Zn 6c 7 Zn 6c 9.06 .
4 Zn 6c 8 Zn 6c 6.61 .
4 Zn 6c 9 Zn 6c 4.57 .
4 Zn 6c 10 Zn 3b 9.06 .
4 Zn 6c 11 Zn 3b 11.35 .
4 Zn 6c 12 Zn 3b 13.22 .
5 Zn 6c 6 Zn 6c 2.80 .
5 Zn 6c 7 Zn 6c 11.35 .
5 Zn 6c 8 Zn 6c 9.06 .
5 Zn 6c 9 Zn 6c 6.61 .
5 Zn 6c 10 Zn 3b 6.61 .
5 Zn 6c 11 Zn 3b 9.06 .
5 Zn 6c 12 Zn 3b 11.35 .
6 Zn 6c 7 Zn 6c 13.22 .
6 Zn 6c 8 Zn 6c 11.35 .
6 Zn 6c 9 Zn 6c 9.06 .
6 Zn 6c 10 Zn 3b 4.57 .
6 Zn 6c 11 Zn 3b 6.61 .
6 Zn 6c 12 Zn 3b 9.06 .
7 Zn 6c 8 Zn 6c 2.80 .
7 Zn 6c 9 Zn 6c 4.89 .
7 Zn 6c 10 Zn 3b 9.06 .
7 Zn 6c 11 Zn 3b 6.61 .
7 Zn 6c 12 Zn 3b 4.57 .
8 Zn 6c 9 Zn 6c 2.80 .
8 Zn 6c 10 Zn 3b 11.35 .
8 Zn 6c 11 Zn 3b 9.06 .
8 Zn 6c 12 Zn 3b 6.61 .
9 Zn 6c 10 Zn 3b 13.22 .
9 Zn 6c 11 Zn 3b 11.35 .
9 Zn 6c 12 Zn 3b 9.06 .
10 Zn 3b 11 Zn 3b 2.80 .
10 Zn 3b 12 Zn 3b 4.89 .
11 Zn 3b 12 Zn 3b 2.80 .
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) = (26, 26, 2) 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-1221570
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