Material:

Zr3Mn

ID:

MMD-923

Explore database:

Compounds with the same formula: Zr3Mn (2 entries found)
Compounds with the same elements: Zr-Mn (7 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

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

Structure data:

Normalized formula

Zr3Mn

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

3

Structure search

MP

Lattice parameters:

a (Å)

4.3122

b (Å)

4.3122

c (Å)

9.0456

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

168.205

Density (g/cm3)

6.488

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

145.5 meV/atom

Formation energy above hull

217.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Zr3Mn

2 entries found

Compounds with the same elements: Zr-Mn

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.54 μB/cell

Averaged magnetic moment

0.94 μB/atom

Magnetic polarization, Js = μ0Ms

0.52 T (= 413.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.26 MJ/m3 (= 0.27 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.09

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 4d 0.000000 0.500000 0.250000 0.03 . .
2 Zr 4d 0.500000 0.000000 0.250000 0.03 . .
3 Zr 4d 0.500000 0.500000 0.000000 -0.05 . .
4 Zr 4d 0.500000 0.000000 0.750000 0.03 . .
5 Zr 2b 0.000000 0.500000 0.750000 0.03 . .
6 Zr 2b 0.000000 0.000000 0.500000 -0.05 . .
7 Mn 2a 0.000000 0.000000 0.000000 3.64 . .
8 Mn 2a 0.500000 0.500000 0.500000 3.64 . .
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 Zr 4d 2 Zr 4d 3.05 .
1 Zr 4d 3 Zr 4d 3.12 .
1 Zr 4d 4 Zr 4d 5.45 .
1 Zr 4d 5 Zr 2b 4.52 .
1 Zr 4d 6 Zr 2b 3.12 .
1 Zr 4d 7 Mn 2a 3.12 .
1 Zr 4d 8 Mn 2a 3.12 .
2 Zr 4d 3 Zr 4d 3.12 .
2 Zr 4d 4 Zr 4d 4.52 .
2 Zr 4d 5 Zr 2b 5.45 .
2 Zr 4d 6 Zr 2b 3.12 .
2 Zr 4d 7 Mn 2a 3.12 .
2 Zr 4d 8 Mn 2a 3.12 .
3 Zr 4d 4 Zr 4d 3.12 .
3 Zr 4d 5 Zr 2b 3.12 .
3 Zr 4d 6 Zr 2b 5.45 .
3 Zr 4d 7 Mn 2a 3.05 .
3 Zr 4d 8 Mn 2a 4.52 .
4 Zr 4d 5 Zr 2b 3.05 .
4 Zr 4d 6 Zr 2b 3.12 .
4 Zr 4d 7 Mn 2a 3.12 .
4 Zr 4d 8 Mn 2a 3.12 .
5 Zr 2b 6 Zr 2b 3.12 .
5 Zr 2b 7 Mn 2a 3.12 .
5 Zr 2b 8 Mn 2a 3.12 .
6 Zr 2b 7 Mn 2a 4.52 .
6 Zr 2b 8 Mn 2a 3.05 .
7 Mn 2a 8 Mn 2a 5.45 .
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) = (14, 14, 6) 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-1188041
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