Material:

ZrMnGe

ID:

MMD-3012

Explore database:

Compounds with the same formula: ZrMnGe (1 entry found)
Compounds with the same elements: Zr-Mn-Ge (2 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

ZrMnGe

The number of formula units per unit cell

4

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)

6.7431

b (Å)

3.7998

c (Å)

7.8399

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

200.878

Density (g/cm3)

7.235

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-569.3 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: ZrMnGe

1 entry found

Compounds with the same elements: Zr-Mn-Ge

2 entries found

Binary compounds in Zr-Mn system

7 entries found

Binary compounds in Zr-Ge system

No entries found

Binary compounds in Mn-Ge system

14 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

9.72 μB/cell

Averaged magnetic moment

0.81 μB/atom

Magnetic polarization, Js = μ0Ms

0.56 T (= 445.6 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 Zr 4c 0.250000 0.533069 0.678969 -0.11 . .
2 Zr 4c 0.250000 0.033069 0.821031 -0.11 . .
3 Zr 4c 0.750000 0.966931 0.178969 -0.11 . .
4 Zr 4c 0.750000 0.466931 0.321031 -0.11 . .
5 Mn 4c 0.750000 0.866275 0.561781 2.54 . .
6 Mn 4c 0.250000 0.133725 0.438219 2.54 . .
7 Mn 4c 0.750000 0.366275 0.938219 2.54 . .
8 Mn 4c 0.250000 0.633725 0.061781 2.54 . .
9 Ge 4c 0.750000 0.737992 0.875819 -0.04 . .
10 Ge 4c 0.250000 0.762008 0.375819 -0.04 . .
11 Ge 4c 0.250000 0.262008 0.124181 -0.04 . .
12 Ge 4c 0.750000 0.237992 0.624181 -0.04 . .
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 4c 2 Zr 4c 2.20 .
1 Zr 4c 3 Zr 4c 5.43 .
1 Zr 4c 4 Zr 4c 4.39 .
1 Zr 4c 5 Mn 4c 3.72 .
1 Zr 4c 6 Mn 4c 2.42 .
1 Zr 4c 7 Mn 4c 3.99 .
1 Zr 4c 8 Mn 4c 3.03 .
1 Zr 4c 9 Ge 4c 3.79 .
1 Zr 4c 10 Ge 4c 2.53 .
1 Zr 4c 11 Ge 4c 3.64 .
1 Zr 4c 12 Ge 4c 3.58 .
2 Zr 4c 3 Zr 4c 4.39 .
2 Zr 4c 4 Zr 4c 5.43 .
2 Zr 4c 5 Mn 4c 3.99 .
2 Zr 4c 6 Mn 4c 3.03 .
2 Zr 4c 7 Mn 4c 3.72 .
2 Zr 4c 8 Mn 4c 2.42 .
2 Zr 4c 9 Ge 4c 3.58 .
2 Zr 4c 10 Ge 4c 3.64 .
2 Zr 4c 11 Ge 4c 2.53 .
2 Zr 4c 12 Ge 4c 3.79 .
3 Zr 4c 4 Zr 4c 2.20 .
3 Zr 4c 5 Mn 4c 3.03 .
3 Zr 4c 6 Mn 4c 3.99 .
3 Zr 4c 7 Mn 4c 2.42 .
3 Zr 4c 8 Mn 4c 3.72 .
3 Zr 4c 9 Ge 4c 2.53 .
3 Zr 4c 10 Ge 4c 3.79 .
3 Zr 4c 11 Ge 4c 3.58 .
3 Zr 4c 12 Ge 4c 3.64 .
4 Zr 4c 5 Mn 4c 2.42 .
4 Zr 4c 6 Mn 4c 3.72 .
4 Zr 4c 7 Mn 4c 3.03 .
4 Zr 4c 8 Mn 4c 3.99 .
4 Zr 4c 9 Ge 4c 3.64 .
4 Zr 4c 10 Ge 4c 3.58 .
4 Zr 4c 11 Ge 4c 3.79 .
4 Zr 4c 12 Ge 4c 2.53 .
5 Mn 4c 6 Mn 4c 3.65 .
5 Mn 4c 7 Mn 4c 3.51 .
5 Mn 4c 8 Mn 4c 5.25 .
5 Mn 4c 9 Ge 4c 2.51 .
5 Mn 4c 10 Ge 4c 3.69 .
5 Mn 4c 11 Ge 4c 5.04 .
5 Mn 4c 12 Ge 4c 1.49 .
6 Mn 4c 7 Mn 4c 5.25 .
6 Mn 4c 8 Mn 4c 3.51 .
6 Mn 4c 9 Ge 4c 5.04 .
6 Mn 4c 10 Ge 4c 1.49 .
6 Mn 4c 11 Ge 4c 2.51 .
6 Mn 4c 12 Ge 4c 3.69 .
7 Mn 4c 8 Mn 4c 3.65 .
7 Mn 4c 9 Ge 4c 1.49 .
7 Mn 4c 10 Ge 4c 5.04 .
7 Mn 4c 11 Ge 4c 3.69 .
7 Mn 4c 12 Ge 4c 2.51 .
8 Mn 4c 9 Ge 4c 3.69 .
8 Mn 4c 10 Ge 4c 2.51 .
8 Mn 4c 11 Ge 4c 1.49 .
8 Mn 4c 12 Ge 4c 5.04 .
9 Ge 4c 10 Ge 4c 5.17 .
9 Ge 4c 11 Ge 4c 4.29 .
9 Ge 4c 12 Ge 4c 2.74 .
10 Ge 4c 11 Ge 4c 2.74 .
10 Ge 4c 12 Ge 4c 4.29 .
11 Ge 4c 12 Ge 4c 5.17 .
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-20059
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