Material:

Y2Mn3Co

ID:

MMD-2537

Explore database:

Compounds with the same formula: Y2Mn3Co (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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

Y2Mn3Co

The number of formula units per unit cell

3

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

3

Structure search

MP


Lattice parameters:

a (Å)

5.2251

b (Å)

5.2251

c (Å)

12.4128

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

293.484

Density (g/cm3)

6.816

Crystal structure visualization:


Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

45.2 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: Y2Mn3Co

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

18.82 μB/cell

Averaged magnetic moment

1.05 μB/atom

Magnetic polarization, Js = μ0Ms

0.75 T (= 596.8 emu/cm3)

LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.89 MJ/m3 (= -1.63 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.42


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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Y 6c 0.666667 0.333333 0.958800 -0.24 . .
2 Y 6c 0.666667 0.333333 0.707867 -0.24 . .
3 Y 6c 0.333333 0.666667 0.292133 -0.24 . .
4 Y 6c 0.333333 0.666667 0.041200 -0.24 . .
5 Y 6c 0.000000 0.000000 0.625467 -0.24 . .
6 Y 6c 0.000000 0.000000 0.374533 -0.24 . .
7 Mn 9d 0.333333 0.166667 0.166667 2.09 . .
8 Mn 9d 0.833333 0.166667 0.166667 2.09 . .
9 Mn 9d 0.833333 0.666667 0.166667 2.09 . .
10 Mn 9d 0.000000 0.500000 0.500000 2.09 . .
11 Mn 9d 0.500000 0.500000 0.500000 2.09 . .
12 Mn 9d 0.500000 0.000000 0.500000 2.09 . .
13 Mn 9d 0.666667 0.833333 0.833333 2.09 . .
14 Mn 9d 0.166667 0.833333 0.833333 2.09 . .
15 Mn 9d 0.166667 0.333333 0.833333 2.09 . .
16 Co 3a 0.666667 0.333333 0.333333 0.75 . .
17 Co 3a 0.333333 0.666667 0.666667 0.75 . .
18 Co 3a 0.000000 0.000000 0.000000 0.75 . .
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.)

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Y 6c 2 Y 6c 3.11 .
1 Y 6c 3 Y 6c 5.12 .
1 Y 6c 4 Y 6c 3.19 .
1 Y 6c 5 Y 6c 5.12 .
1 Y 6c 6 Y 6c 5.98 .
1 Y 6c 7 Mn 9d 2.99 .
1 Y 6c 8 Mn 9d 2.99 .
1 Y 6c 9 Mn 9d 2.99 .
1 Y 6c 10 Mn 9d 5.89 .
1 Y 6c 11 Mn 9d 5.89 .
1 Y 6c 12 Mn 9d 5.89 .
1 Y 6c 13 Mn 9d 3.04 .
1 Y 6c 14 Mn 9d 3.04 .
1 Y 6c 15 Mn 9d 3.04 .
1 Y 6c 16 Co 3a 4.65 .
1 Y 6c 17 Co 3a 4.72 .
1 Y 6c 18 Co 3a 3.06 .
2 Y 6c 3 Y 6c 5.98 .
2 Y 6c 4 Y 6c 5.12 .
2 Y 6c 5 Y 6c 3.19 .
2 Y 6c 6 Y 6c 5.12 .
2 Y 6c 7 Mn 9d 5.89 .
2 Y 6c 8 Mn 9d 5.89 .
2 Y 6c 9 Mn 9d 5.89 .
2 Y 6c 10 Mn 9d 2.99 .
2 Y 6c 11 Mn 9d 2.99 .
2 Y 6c 12 Mn 9d 2.99 .
2 Y 6c 13 Mn 9d 3.04 .
2 Y 6c 14 Mn 9d 3.04 .
2 Y 6c 15 Mn 9d 3.04 .
2 Y 6c 16 Co 3a 4.65 .
2 Y 6c 17 Co 3a 3.06 .
2 Y 6c 18 Co 3a 4.72 .
3 Y 6c 4 Y 6c 3.11 .
3 Y 6c 5 Y 6c 5.12 .
3 Y 6c 6 Y 6c 3.19 .
3 Y 6c 7 Mn 9d 3.04 .
3 Y 6c 8 Mn 9d 3.04 .
3 Y 6c 9 Mn 9d 3.04 .
3 Y 6c 10 Mn 9d 2.99 .
3 Y 6c 11 Mn 9d 2.99 .
3 Y 6c 12 Mn 9d 2.99 .
3 Y 6c 13 Mn 9d 5.89 .
3 Y 6c 14 Mn 9d 5.89 .
3 Y 6c 15 Mn 9d 5.89 .
3 Y 6c 16 Co 3a 3.06 .
3 Y 6c 17 Co 3a 4.65 .
3 Y 6c 18 Co 3a 4.72 .
4 Y 6c 5 Y 6c 5.98 .
4 Y 6c 6 Y 6c 5.12 .
4 Y 6c 7 Mn 9d 3.04 .
4 Y 6c 8 Mn 9d 3.04 .
4 Y 6c 9 Mn 9d 3.04 .
4 Y 6c 10 Mn 9d 5.89 .
4 Y 6c 11 Mn 9d 5.89 .
4 Y 6c 12 Mn 9d 5.89 .
4 Y 6c 13 Mn 9d 2.99 .
4 Y 6c 14 Mn 9d 2.99 .
4 Y 6c 15 Mn 9d 2.99 .
4 Y 6c 16 Co 3a 4.72 .
4 Y 6c 17 Co 3a 4.65 .
4 Y 6c 18 Co 3a 3.06 .
5 Y 6c 6 Y 6c 3.11 .
5 Y 6c 7 Mn 9d 5.89 .
5 Y 6c 8 Mn 9d 5.89 .
5 Y 6c 9 Mn 9d 5.89 .
5 Y 6c 10 Mn 9d 3.04 .
5 Y 6c 11 Mn 9d 3.04 .
5 Y 6c 12 Mn 9d 3.04 .
5 Y 6c 13 Mn 9d 2.99 .
5 Y 6c 14 Mn 9d 2.99 .
5 Y 6c 15 Mn 9d 2.99 .
5 Y 6c 16 Co 3a 4.72 .
5 Y 6c 17 Co 3a 3.06 .
5 Y 6c 18 Co 3a 4.65 .
6 Y 6c 7 Mn 9d 2.99 .
6 Y 6c 8 Mn 9d 2.99 .
6 Y 6c 9 Mn 9d 2.99 .
6 Y 6c 10 Mn 9d 3.04 .
6 Y 6c 11 Mn 9d 3.04 .
6 Y 6c 12 Mn 9d 3.04 .
6 Y 6c 13 Mn 9d 5.89 .
6 Y 6c 14 Mn 9d 5.89 .
6 Y 6c 15 Mn 9d 5.89 .
6 Y 6c 16 Co 3a 3.06 .
6 Y 6c 17 Co 3a 4.72 .
6 Y 6c 18 Co 3a 4.65 .
7 Mn 9d 8 Mn 9d 2.61 .
7 Mn 9d 9 Mn 9d 2.61 .
7 Mn 9d 10 Mn 9d 5.12 .
7 Mn 9d 11 Mn 9d 4.40 .
7 Mn 9d 12 Mn 9d 4.40 .
7 Mn 9d 13 Mn 9d 5.12 .
7 Mn 9d 14 Mn 9d 4.40 .
7 Mn 9d 15 Mn 9d 4.40 .
7 Mn 9d 16 Co 3a 2.56 .
7 Mn 9d 17 Co 3a 6.73 .
7 Mn 9d 18 Co 3a 2.56 .
8 Mn 9d 9 Mn 9d 2.61 .
8 Mn 9d 10 Mn 9d 4.40 .
8 Mn 9d 11 Mn 9d 5.12 .
8 Mn 9d 12 Mn 9d 4.40 .
8 Mn 9d 13 Mn 9d 4.40 .
8 Mn 9d 14 Mn 9d 5.12 .
8 Mn 9d 15 Mn 9d 4.40 .
8 Mn 9d 16 Co 3a 2.56 .
8 Mn 9d 17 Co 3a 6.73 .
8 Mn 9d 18 Co 3a 2.56 .
9 Mn 9d 10 Mn 9d 4.40 .
9 Mn 9d 11 Mn 9d 4.40 .
9 Mn 9d 12 Mn 9d 5.12 .
9 Mn 9d 13 Mn 9d 4.40 .
9 Mn 9d 14 Mn 9d 4.40 .
9 Mn 9d 15 Mn 9d 5.12 .
9 Mn 9d 16 Co 3a 2.56 .
9 Mn 9d 17 Co 3a 6.73 .
9 Mn 9d 18 Co 3a 2.56 .
10 Mn 9d 11 Mn 9d 2.61 .
10 Mn 9d 12 Mn 9d 2.61 .
10 Mn 9d 13 Mn 9d 5.12 .
10 Mn 9d 14 Mn 9d 4.40 .
10 Mn 9d 15 Mn 9d 4.40 .
10 Mn 9d 16 Co 3a 2.56 .
10 Mn 9d 17 Co 3a 2.56 .
10 Mn 9d 18 Co 3a 6.73 .
11 Mn 9d 12 Mn 9d 2.61 .
11 Mn 9d 13 Mn 9d 4.40 .
11 Mn 9d 14 Mn 9d 5.12 .
11 Mn 9d 15 Mn 9d 4.40 .
11 Mn 9d 16 Co 3a 2.56 .
11 Mn 9d 17 Co 3a 2.56 .
11 Mn 9d 18 Co 3a 6.73 .
12 Mn 9d 13 Mn 9d 4.40 .
12 Mn 9d 14 Mn 9d 4.40 .
12 Mn 9d 15 Mn 9d 5.12 .
12 Mn 9d 16 Co 3a 2.56 .
12 Mn 9d 17 Co 3a 2.56 .
12 Mn 9d 18 Co 3a 6.73 .
13 Mn 9d 14 Mn 9d 2.61 .
13 Mn 9d 15 Mn 9d 2.61 .
13 Mn 9d 16 Co 3a 6.73 .
13 Mn 9d 17 Co 3a 2.56 .
13 Mn 9d 18 Co 3a 2.56 .
14 Mn 9d 15 Mn 9d 2.61 .
14 Mn 9d 16 Co 3a 6.73 .
14 Mn 9d 17 Co 3a 2.56 .
14 Mn 9d 18 Co 3a 2.56 .
15 Mn 9d 16 Co 3a 6.73 .
15 Mn 9d 17 Co 3a 2.56 .
15 Mn 9d 18 Co 3a 2.56 .
16 Co 3a 17 Co 3a 5.12 .
16 Co 3a 18 Co 3a 5.12 .
17 Co 3a 18 Co 3a 5.12 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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-1216070


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