Material:

YMnGe

ID:

MMD-3009

Explore database:

Compounds with the same formula: YMnGe (1 entry found)
Compounds with the same elements: Y-Mn-Ge (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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

YMnGe

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)

7.0717

b (Å)

4.0985

c (Å)

8.0311

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

232.771

Density (g/cm3)

6.177

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-497.9 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: YMnGe

1 entry found

Compounds with the same elements: Y-Mn-Ge

3 entries found

Binary compounds in Y-Mn system

3 entries found

Binary compounds in Y-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

11.32 μB/cell

Averaged magnetic moment

0.94 μB/atom

Magnetic polarization, Js = μ0Ms

0.57 T (= 453.6 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 Y 4c 0.250000 0.525758 0.180661 -0.11 . .
2 Y 4c 0.750000 0.474242 0.819339 -0.11 . .
3 Y 4c 0.250000 0.025758 0.319339 -0.11 . .
4 Y 4c 0.750000 0.974242 0.680661 -0.11 . .
5 Mn 4c 0.750000 0.368476 0.445980 2.96 . .
6 Mn 4c 0.250000 0.131524 0.945980 2.96 . .
7 Mn 4c 0.750000 0.868476 0.054020 2.96 . .
8 Mn 4c 0.250000 0.631524 0.554020 2.96 . .
9 Ge 4c 0.250000 0.274860 0.618820 -0.06 . .
10 Ge 4c 0.750000 0.225140 0.118820 -0.06 . .
11 Ge 4c 0.250000 0.774860 0.881180 -0.06 . .
12 Ge 4c 0.750000 0.725140 0.381180 -0.06 . .
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 Y 4c 2 Y 4c 4.58 .
1 Y 4c 3 Y 4c 2.33 .
1 Y 4c 4 Y 4c 5.66 .
1 Y 4c 5 Mn 4c 4.18 .
1 Y 4c 6 Mn 4c 2.48 .
1 Y 4c 7 Mn 4c 3.94 .
1 Y 4c 8 Mn 4c 3.03 .
1 Y 4c 9 Ge 4c 3.67 .
1 Y 4c 10 Ge 4c 3.78 .
1 Y 4c 11 Ge 4c 2.61 .
1 Y 4c 12 Ge 4c 3.97 .
2 Y 4c 3 Y 4c 5.66 .
2 Y 4c 4 Y 4c 2.33 .
2 Y 4c 5 Mn 4c 3.03 .
2 Y 4c 6 Mn 4c 3.94 .
2 Y 4c 7 Mn 4c 2.48 .
2 Y 4c 8 Mn 4c 4.18 .
2 Y 4c 9 Ge 4c 3.97 .
2 Y 4c 10 Ge 4c 2.61 .
2 Y 4c 11 Ge 4c 3.78 .
2 Y 4c 12 Ge 4c 3.67 .
3 Y 4c 4 Y 4c 4.58 .
3 Y 4c 5 Mn 4c 3.94 .
3 Y 4c 6 Mn 4c 3.03 .
3 Y 4c 7 Mn 4c 4.18 .
3 Y 4c 8 Mn 4c 2.48 .
3 Y 4c 9 Ge 4c 2.61 .
3 Y 4c 10 Ge 4c 3.97 .
3 Y 4c 11 Ge 4c 3.67 .
3 Y 4c 12 Ge 4c 3.78 .
4 Y 4c 5 Mn 4c 2.48 .
4 Y 4c 6 Mn 4c 4.18 .
4 Y 4c 7 Mn 4c 3.03 .
4 Y 4c 8 Mn 4c 3.94 .
4 Y 4c 9 Ge 4c 3.78 .
4 Y 4c 10 Ge 4c 3.67 .
4 Y 4c 11 Ge 4c 3.97 .
4 Y 4c 12 Ge 4c 2.61 .
5 Mn 4c 6 Mn 4c 5.44 .
5 Mn 4c 7 Mn 4c 3.76 .
5 Mn 4c 8 Mn 4c 3.80 .
5 Mn 4c 9 Ge 4c 3.82 .
5 Mn 4c 10 Ge 4c 2.69 .
5 Mn 4c 11 Ge 4c 5.24 .
5 Mn 4c 12 Ge 4c 1.55 .
6 Mn 4c 7 Mn 4c 3.80 .
6 Mn 4c 8 Mn 4c 3.76 .
6 Mn 4c 9 Ge 4c 2.69 .
6 Mn 4c 10 Ge 4c 3.82 .
6 Mn 4c 11 Ge 4c 1.55 .
6 Mn 4c 12 Ge 4c 5.24 .
7 Mn 4c 8 Mn 4c 5.44 .
7 Mn 4c 9 Ge 4c 5.24 .
7 Mn 4c 10 Ge 4c 1.55 .
7 Mn 4c 11 Ge 4c 3.82 .
7 Mn 4c 12 Ge 4c 2.69 .
8 Mn 4c 9 Ge 4c 1.55 .
8 Mn 4c 10 Ge 4c 5.24 .
8 Mn 4c 11 Ge 4c 2.69 .
8 Mn 4c 12 Ge 4c 3.82 .
9 Ge 4c 10 Ge 4c 5.35 .
9 Ge 4c 11 Ge 4c 2.94 .
9 Ge 4c 12 Ge 4c 4.42 .
10 Ge 4c 11 Ge 4c 4.42 .
10 Ge 4c 12 Ge 4c 2.94 .
11 Ge 4c 12 Ge 4c 5.35 .
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-19797
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