Material:

YMnCo

ID:

MMD-2532

Explore database:

Compounds with the same formula: YMnCo (1 entry found)
Compounds with the same elements: Y-Mn-Co (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

74

Hermann-Mauguin

Imma

Hall

-I 2b 2

Point group

mmm

Structure data:

Normalized formula

YMnCo

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)

5.2036

b (Å)

5.3279

c (Å)

7.2177

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

200.107

Density (g/cm3)

6.731

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-64.8 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: YMnCo

1 entry found

Compounds with the same elements: Y-Mn-Co

2 entries found

Binary compounds in Y-Mn system

3 entries found

Binary compounds in Y-Co system

18 entries found

Binary compounds in Mn-Co system

4 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

13.74 μB/cell

Averaged magnetic moment

1.15 μB/atom

Magnetic polarization, Js = μ0Ms

0.80 T (= 636.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.32 MJ/m3 (= -0.40 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.93 MJ/m3 (= -1.16 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.60 MJ/m3 (= -0.76 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.80

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 0.120971 -0.25 . .
2 Y 4e 0.500000 0.250000 0.379029 -0.25 . .
3 Y 4e 0.500000 0.750000 0.620971 -0.25 . .
4 Y 4e 0.000000 0.750000 0.879029 -0.25 . .
5 Mn 4b 0.500000 0.500000 0.000000 2.75 . .
6 Mn 4b 0.000000 0.500000 0.500000 2.75 . .
7 Mn 4b 0.000000 0.000000 0.500000 2.75 . .
8 Mn 4b 0.500000 0.000000 0.000000 2.75 . .
9 Co 4d 0.750000 0.250000 0.750000 1.13 . .
10 Co 4d 0.750000 0.750000 0.250000 1.13 . .
11 Co 4d 0.250000 0.750000 0.250000 1.13 . .
12 Co 4d 0.250000 0.250000 0.750000 1.13 . .
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 3.20 .
1 Y 4e 3 Y 4e 5.19 .
1 Y 4e 4 Y 4e 3.19 .
1 Y 4e 5 Mn 4b 3.05 .
1 Y 4e 6 Mn 4b 3.04 .
1 Y 4e 7 Mn 4b 3.04 .
1 Y 4e 8 Mn 4b 3.05 .
1 Y 4e 9 Co 4d 2.98 .
1 Y 4e 10 Co 4d 3.11 .
1 Y 4e 11 Co 4d 3.11 .
1 Y 4e 12 Co 4d 2.98 .
2 Y 4e 3 Y 4e 3.19 .
2 Y 4e 4 Y 4e 5.19 .
2 Y 4e 5 Mn 4b 3.04 .
2 Y 4e 6 Mn 4b 3.05 .
2 Y 4e 7 Mn 4b 3.05 .
2 Y 4e 8 Mn 4b 3.04 .
2 Y 4e 9 Co 4d 2.98 .
2 Y 4e 10 Co 4d 3.11 .
2 Y 4e 11 Co 4d 3.11 .
2 Y 4e 12 Co 4d 2.98 .
3 Y 4e 4 Y 4e 3.20 .
3 Y 4e 5 Mn 4b 3.04 .
3 Y 4e 6 Mn 4b 3.05 .
3 Y 4e 7 Mn 4b 3.05 .
3 Y 4e 8 Mn 4b 3.04 .
3 Y 4e 9 Co 4d 3.11 .
3 Y 4e 10 Co 4d 2.98 .
3 Y 4e 11 Co 4d 2.98 .
3 Y 4e 12 Co 4d 3.11 .
4 Y 4e 5 Mn 4b 3.05 .
4 Y 4e 6 Mn 4b 3.04 .
4 Y 4e 7 Mn 4b 3.04 .
4 Y 4e 8 Mn 4b 3.05 .
4 Y 4e 9 Co 4d 3.11 .
4 Y 4e 10 Co 4d 2.98 .
4 Y 4e 11 Co 4d 2.98 .
4 Y 4e 12 Co 4d 3.11 .
5 Mn 4b 6 Mn 4b 4.45 .
5 Mn 4b 7 Mn 4b 5.19 .
5 Mn 4b 8 Mn 4b 2.66 .
5 Mn 4b 9 Co 4d 2.59 .
5 Mn 4b 10 Co 4d 2.59 .
5 Mn 4b 11 Co 4d 2.59 .
5 Mn 4b 12 Co 4d 2.59 .
6 Mn 4b 7 Mn 4b 2.66 .
6 Mn 4b 8 Mn 4b 5.19 .
6 Mn 4b 9 Co 4d 2.59 .
6 Mn 4b 10 Co 4d 2.59 .
6 Mn 4b 11 Co 4d 2.59 .
6 Mn 4b 12 Co 4d 2.59 .
7 Mn 4b 8 Mn 4b 4.45 .
7 Mn 4b 9 Co 4d 2.59 .
7 Mn 4b 10 Co 4d 2.59 .
7 Mn 4b 11 Co 4d 2.59 .
7 Mn 4b 12 Co 4d 2.59 .
8 Mn 4b 9 Co 4d 2.59 .
8 Mn 4b 10 Co 4d 2.59 .
8 Mn 4b 11 Co 4d 2.59 .
8 Mn 4b 12 Co 4d 2.59 .
9 Co 4d 10 Co 4d 4.49 .
9 Co 4d 11 Co 4d 5.19 .
9 Co 4d 12 Co 4d 2.60 .
10 Co 4d 11 Co 4d 2.60 .
10 Co 4d 12 Co 4d 5.19 .
11 Co 4d 12 Co 4d 4.49 .
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-1215953
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