Material:

YMnFe

ID:

MMD-2530

Explore database:

Compounds with the same formula: YMnFe (1 entry found)
Compounds with the same elements: Y-Mn-Fe (4 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

74

Hermann-Mauguin

Imma

Hall

-I 2b 2

Point group

mmm

Structure data:

Normalized formula

YMnFe

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)

5.0960

b (Å)

5.2110

c (Å)

7.2828

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

193.398

Density (g/cm3)

6.858

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

44.4 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: YMnFe

1 entry found

Compounds with the same elements: Y-Mn-Fe

4 entries found

Binary compounds in Y-Mn system

3 entries found

Binary compounds in Y-Fe system

10 entries found

Binary compounds in Mn-Fe system

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.96 μB/cell

Averaged magnetic moment

1.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.72 T (= 573.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.31 MJ/m3 (= 0.38 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.44 MJ/m3 (= -0.53 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.75 MJ/m3 (= -0.91 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.87

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Y 4e 0.000000 0.250000 0.122727 -0.25 . .
2 Y 4e 0.500000 0.250000 0.377273 -0.25 . .
3 Y 4e 0.500000 0.750000 0.622727 -0.25 . .
4 Y 4e 0.000000 0.750000 0.877273 -0.25 . .
5 Mn 4b 0.000000 0.000000 0.500000 2.02 . .
6 Mn 4b 0.500000 0.000000 0.000000 2.02 . .
7 Mn 4b 0.500000 0.500000 0.000000 2.02 . .
8 Mn 4b 0.000000 0.500000 0.500000 2.02 . .
9 Fe 4d 0.250000 0.750000 0.250000 1.42 . .
10 Fe 4d 0.750000 0.750000 0.250000 1.42 . .
11 Fe 4d 0.750000 0.250000 0.750000 1.42 . .
12 Fe 4d 0.250000 0.250000 0.750000 1.42 . .
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 4e 2 Y 4e 3.15 .
1 Y 4e 3 Y 4e 5.15 .
1 Y 4e 4 Y 4e 3.16 .
1 Y 4e 5 Mn 4b 3.04 .
1 Y 4e 6 Mn 4b 3.00 .
1 Y 4e 7 Mn 4b 3.00 .
1 Y 4e 8 Mn 4b 3.04 .
1 Y 4e 9 Fe 4d 3.04 .
1 Y 4e 10 Fe 4d 3.04 .
1 Y 4e 11 Fe 4d 3.00 .
1 Y 4e 12 Fe 4d 3.00 .
2 Y 4e 3 Y 4e 3.16 .
2 Y 4e 4 Y 4e 5.15 .
2 Y 4e 5 Mn 4b 3.00 .
2 Y 4e 6 Mn 4b 3.04 .
2 Y 4e 7 Mn 4b 3.04 .
2 Y 4e 8 Mn 4b 3.00 .
2 Y 4e 9 Fe 4d 3.04 .
2 Y 4e 10 Fe 4d 3.04 .
2 Y 4e 11 Fe 4d 3.00 .
2 Y 4e 12 Fe 4d 3.00 .
3 Y 4e 4 Y 4e 3.15 .
3 Y 4e 5 Mn 4b 3.00 .
3 Y 4e 6 Mn 4b 3.04 .
3 Y 4e 7 Mn 4b 3.04 .
3 Y 4e 8 Mn 4b 3.00 .
3 Y 4e 9 Fe 4d 3.00 .
3 Y 4e 10 Fe 4d 3.00 .
3 Y 4e 11 Fe 4d 3.04 .
3 Y 4e 12 Fe 4d 3.04 .
4 Y 4e 5 Mn 4b 3.04 .
4 Y 4e 6 Mn 4b 3.00 .
4 Y 4e 7 Mn 4b 3.00 .
4 Y 4e 8 Mn 4b 3.04 .
4 Y 4e 9 Fe 4d 3.00 .
4 Y 4e 10 Fe 4d 3.00 .
4 Y 4e 11 Fe 4d 3.04 .
4 Y 4e 12 Fe 4d 3.04 .
5 Mn 4b 6 Mn 4b 4.44 .
5 Mn 4b 7 Mn 4b 5.15 .
5 Mn 4b 8 Mn 4b 2.61 .
5 Mn 4b 9 Fe 4d 2.58 .
5 Mn 4b 10 Fe 4d 2.58 .
5 Mn 4b 11 Fe 4d 2.58 .
5 Mn 4b 12 Fe 4d 2.58 .
6 Mn 4b 7 Mn 4b 2.61 .
6 Mn 4b 8 Mn 4b 5.15 .
6 Mn 4b 9 Fe 4d 2.58 .
6 Mn 4b 10 Fe 4d 2.58 .
6 Mn 4b 11 Fe 4d 2.58 .
6 Mn 4b 12 Fe 4d 2.58 .
7 Mn 4b 8 Mn 4b 4.44 .
7 Mn 4b 9 Fe 4d 2.58 .
7 Mn 4b 10 Fe 4d 2.58 .
7 Mn 4b 11 Fe 4d 2.58 .
7 Mn 4b 12 Fe 4d 2.58 .
8 Mn 4b 9 Fe 4d 2.58 .
8 Mn 4b 10 Fe 4d 2.58 .
8 Mn 4b 11 Fe 4d 2.58 .
8 Mn 4b 12 Fe 4d 2.58 .
9 Fe 4d 10 Fe 4d 2.55 .
9 Fe 4d 11 Fe 4d 5.15 .
9 Fe 4d 12 Fe 4d 4.48 .
10 Fe 4d 11 Fe 4d 4.48 .
10 Fe 4d 12 Fe 4d 5.15 .
11 Fe 4d 12 Fe 4d 2.55 .
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, 8) 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-1215943
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