Material:

Y2Mn3Fe

ID:

MMD-2538

Explore database:

Compounds with the same formula: Y2Mn3Fe (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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

Y2Mn3Fe

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)

5.3255

b (Å)

5.3255

c (Å)

12.1423

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

298.230

Density (g/cm3)

6.656

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

204.6 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: Y2Mn3Fe

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

0.03 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 6c 0.666667 0.333333 0.960452 -0.00 . .
2 Y 6c 0.666667 0.333333 0.706215 -0.00 . .
3 Y 6c 0.333333 0.666667 0.293785 -0.00 . .
4 Y 6c 0.333333 0.666667 0.039548 -0.00 . .
5 Y 6c 0.000000 0.000000 0.627119 0.00 . .
6 Y 6c 0.000000 0.000000 0.372881 0.00 . .
7 Mn 9d 0.333333 0.166667 0.166667 -0.01 . .
8 Mn 9d 0.833333 0.166667 0.166667 -0.01 . .
9 Mn 9d 0.833333 0.666667 0.166667 -0.01 . .
10 Mn 9d 0.000000 0.500000 0.500000 -0.01 . .
11 Mn 9d 0.500000 0.500000 0.500000 -0.01 . .
12 Mn 9d 0.500000 0.000000 0.500000 -0.01 . .
13 Mn 9d 0.666667 0.833333 0.833333 -0.01 . .
14 Mn 9d 0.166667 0.833333 0.833333 -0.01 . .
15 Mn 9d 0.166667 0.333333 0.833333 -0.01 . .
16 Fe 3a 0.666667 0.333333 0.333333 0.02 . .
17 Fe 3a 0.333333 0.666667 0.666667 0.02 . .
18 Fe 3a 0.000000 0.000000 0.000000 0.03 . .
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 6c 2 Y 6c 3.09 .
1 Y 6c 3 Y 6c 5.08 .
1 Y 6c 4 Y 6c 3.22 .
1 Y 6c 5 Y 6c 5.08 .
1 Y 6c 6 Y 6c 5.88 .
1 Y 6c 7 Mn 9d 2.94 .
1 Y 6c 8 Mn 9d 2.94 .
1 Y 6c 9 Mn 9d 2.94 .
1 Y 6c 10 Mn 9d 5.80 .
1 Y 6c 11 Mn 9d 5.80 .
1 Y 6c 12 Mn 9d 5.80 .
1 Y 6c 13 Mn 9d 3.08 .
1 Y 6c 14 Mn 9d 3.08 .
1 Y 6c 15 Mn 9d 3.08 .
1 Y 6c 16 Fe 3a 4.53 .
1 Y 6c 17 Fe 3a 4.71 .
1 Y 6c 18 Fe 3a 3.11 .
2 Y 6c 3 Y 6c 5.88 .
2 Y 6c 4 Y 6c 5.08 .
2 Y 6c 5 Y 6c 3.22 .
2 Y 6c 6 Y 6c 5.08 .
2 Y 6c 7 Mn 9d 5.80 .
2 Y 6c 8 Mn 9d 5.80 .
2 Y 6c 9 Mn 9d 5.80 .
2 Y 6c 10 Mn 9d 2.94 .
2 Y 6c 11 Mn 9d 2.94 .
2 Y 6c 12 Mn 9d 2.94 .
2 Y 6c 13 Mn 9d 3.08 .
2 Y 6c 14 Mn 9d 3.08 .
2 Y 6c 15 Mn 9d 3.08 .
2 Y 6c 16 Fe 3a 4.53 .
2 Y 6c 17 Fe 3a 3.11 .
2 Y 6c 18 Fe 3a 4.71 .
3 Y 6c 4 Y 6c 3.09 .
3 Y 6c 5 Y 6c 5.08 .
3 Y 6c 6 Y 6c 3.22 .
3 Y 6c 7 Mn 9d 3.08 .
3 Y 6c 8 Mn 9d 3.08 .
3 Y 6c 9 Mn 9d 3.08 .
3 Y 6c 10 Mn 9d 2.94 .
3 Y 6c 11 Mn 9d 2.94 .
3 Y 6c 12 Mn 9d 2.94 .
3 Y 6c 13 Mn 9d 5.80 .
3 Y 6c 14 Mn 9d 5.80 .
3 Y 6c 15 Mn 9d 5.80 .
3 Y 6c 16 Fe 3a 3.11 .
3 Y 6c 17 Fe 3a 4.53 .
3 Y 6c 18 Fe 3a 4.71 .
4 Y 6c 5 Y 6c 5.88 .
4 Y 6c 6 Y 6c 5.08 .
4 Y 6c 7 Mn 9d 3.08 .
4 Y 6c 8 Mn 9d 3.08 .
4 Y 6c 9 Mn 9d 3.08 .
4 Y 6c 10 Mn 9d 5.80 .
4 Y 6c 11 Mn 9d 5.80 .
4 Y 6c 12 Mn 9d 5.80 .
4 Y 6c 13 Mn 9d 2.94 .
4 Y 6c 14 Mn 9d 2.94 .
4 Y 6c 15 Mn 9d 2.94 .
4 Y 6c 16 Fe 3a 4.71 .
4 Y 6c 17 Fe 3a 4.53 .
4 Y 6c 18 Fe 3a 3.11 .
5 Y 6c 6 Y 6c 3.09 .
5 Y 6c 7 Mn 9d 5.80 .
5 Y 6c 8 Mn 9d 5.80 .
5 Y 6c 9 Mn 9d 5.80 .
5 Y 6c 10 Mn 9d 3.08 .
5 Y 6c 11 Mn 9d 3.08 .
5 Y 6c 12 Mn 9d 3.08 .
5 Y 6c 13 Mn 9d 2.94 .
5 Y 6c 14 Mn 9d 2.94 .
5 Y 6c 15 Mn 9d 2.94 .
5 Y 6c 16 Fe 3a 4.71 .
5 Y 6c 17 Fe 3a 3.11 .
5 Y 6c 18 Fe 3a 4.53 .
6 Y 6c 7 Mn 9d 2.94 .
6 Y 6c 8 Mn 9d 2.94 .
6 Y 6c 9 Mn 9d 2.94 .
6 Y 6c 10 Mn 9d 3.08 .
6 Y 6c 11 Mn 9d 3.08 .
6 Y 6c 12 Mn 9d 3.08 .
6 Y 6c 13 Mn 9d 5.80 .
6 Y 6c 14 Mn 9d 5.80 .
6 Y 6c 15 Mn 9d 5.80 .
6 Y 6c 16 Fe 3a 3.11 .
6 Y 6c 17 Fe 3a 4.71 .
6 Y 6c 18 Fe 3a 4.53 .
7 Mn 9d 8 Mn 9d 2.66 .
7 Mn 9d 9 Mn 9d 2.66 .
7 Mn 9d 10 Mn 9d 5.08 .
7 Mn 9d 11 Mn 9d 4.33 .
7 Mn 9d 12 Mn 9d 4.33 .
7 Mn 9d 13 Mn 9d 5.08 .
7 Mn 9d 14 Mn 9d 4.33 .
7 Mn 9d 15 Mn 9d 4.33 .
7 Mn 9d 16 Fe 3a 2.54 .
7 Mn 9d 17 Fe 3a 6.63 .
7 Mn 9d 18 Fe 3a 2.54 .
8 Mn 9d 9 Mn 9d 2.66 .
8 Mn 9d 10 Mn 9d 4.33 .
8 Mn 9d 11 Mn 9d 5.08 .
8 Mn 9d 12 Mn 9d 4.33 .
8 Mn 9d 13 Mn 9d 4.33 .
8 Mn 9d 14 Mn 9d 5.08 .
8 Mn 9d 15 Mn 9d 4.33 .
8 Mn 9d 16 Fe 3a 2.54 .
8 Mn 9d 17 Fe 3a 6.63 .
8 Mn 9d 18 Fe 3a 2.54 .
9 Mn 9d 10 Mn 9d 4.33 .
9 Mn 9d 11 Mn 9d 4.33 .
9 Mn 9d 12 Mn 9d 5.08 .
9 Mn 9d 13 Mn 9d 4.33 .
9 Mn 9d 14 Mn 9d 4.33 .
9 Mn 9d 15 Mn 9d 5.08 .
9 Mn 9d 16 Fe 3a 2.54 .
9 Mn 9d 17 Fe 3a 6.63 .
9 Mn 9d 18 Fe 3a 2.54 .
10 Mn 9d 11 Mn 9d 2.66 .
10 Mn 9d 12 Mn 9d 2.66 .
10 Mn 9d 13 Mn 9d 5.08 .
10 Mn 9d 14 Mn 9d 4.33 .
10 Mn 9d 15 Mn 9d 4.33 .
10 Mn 9d 16 Fe 3a 2.54 .
10 Mn 9d 17 Fe 3a 2.54 .
10 Mn 9d 18 Fe 3a 6.63 .
11 Mn 9d 12 Mn 9d 2.66 .
11 Mn 9d 13 Mn 9d 4.33 .
11 Mn 9d 14 Mn 9d 5.08 .
11 Mn 9d 15 Mn 9d 4.33 .
11 Mn 9d 16 Fe 3a 2.54 .
11 Mn 9d 17 Fe 3a 2.54 .
11 Mn 9d 18 Fe 3a 6.63 .
12 Mn 9d 13 Mn 9d 4.33 .
12 Mn 9d 14 Mn 9d 4.33 .
12 Mn 9d 15 Mn 9d 5.08 .
12 Mn 9d 16 Fe 3a 2.54 .
12 Mn 9d 17 Fe 3a 2.54 .
12 Mn 9d 18 Fe 3a 6.63 .
13 Mn 9d 14 Mn 9d 2.66 .
13 Mn 9d 15 Mn 9d 2.66 .
13 Mn 9d 16 Fe 3a 6.63 .
13 Mn 9d 17 Fe 3a 2.54 .
13 Mn 9d 18 Fe 3a 2.54 .
14 Mn 9d 15 Mn 9d 2.66 .
14 Mn 9d 16 Fe 3a 6.63 .
14 Mn 9d 17 Fe 3a 2.54 .
14 Mn 9d 18 Fe 3a 2.54 .
15 Mn 9d 16 Fe 3a 6.63 .
15 Mn 9d 17 Fe 3a 2.54 .
15 Mn 9d 18 Fe 3a 2.54 .
16 Fe 3a 17 Fe 3a 5.08 .
16 Fe 3a 18 Fe 3a 5.08 .
17 Fe 3a 18 Fe 3a 5.08 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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-1216095
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: