Material:

YFeCu

ID:

MMD-2187

Explore database:

Compounds with the same formula: YFeCu (1 entry found)
Compounds with the same elements: Y-Fe-Cu (1 entry 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

YFeCu

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)

5.0643

b (Å)

5.1795

c (Å)

7.5276

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

197.455

Density (g/cm3)

7.007

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-53.0 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: YFeCu

1 entry found

Compounds with the same elements: Y-Fe-Cu

1 entry found

Binary compounds in Y-Fe system

10 entries found

Binary compounds in Y-Cu system

No entries found

Binary compounds in Fe-Cu system

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.21 μB/cell

Averaged magnetic moment

0.43 μB/atom

Magnetic polarization, Js = μ0Ms

0.31 T (= 246.7 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 4e 0.500000 0.750000 0.620807 -0.22 . .
2 Y 4e 0.500000 0.250000 0.379193 -0.22 . .
3 Y 4e 0.000000 0.250000 0.120807 -0.22 . .
4 Y 4e 0.000000 0.750000 0.879193 -0.22 . .
5 Fe 4d 0.750000 0.250000 0.750000 1.81 . .
6 Fe 4d 0.250000 0.250000 0.750000 1.81 . .
7 Fe 4d 0.250000 0.750000 0.250000 1.81 . .
8 Fe 4d 0.750000 0.750000 0.250000 1.81 . .
9 Cu 4b 0.000000 0.000000 0.500000 -0.02 . .
10 Cu 4b 0.000000 0.500000 0.500000 -0.02 . .
11 Cu 4b 0.500000 0.500000 0.000000 -0.02 . .
12 Cu 4b 0.500000 0.000000 0.000000 -0.02 . .
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 3.16 .
1 Y 4e 3 Y 4e 5.22 .
1 Y 4e 4 Y 4e 3.19 .
1 Y 4e 5 Fe 4d 3.04 .
1 Y 4e 6 Fe 4d 3.04 .
1 Y 4e 7 Fe 4d 3.06 .
1 Y 4e 8 Fe 4d 3.06 .
1 Y 4e 9 Cu 4b 2.99 .
1 Y 4e 10 Cu 4b 2.99 .
1 Y 4e 11 Cu 4b 3.13 .
1 Y 4e 12 Cu 4b 3.13 .
2 Y 4e 3 Y 4e 3.19 .
2 Y 4e 4 Y 4e 5.22 .
2 Y 4e 5 Fe 4d 3.06 .
2 Y 4e 6 Fe 4d 3.06 .
2 Y 4e 7 Fe 4d 3.04 .
2 Y 4e 8 Fe 4d 3.04 .
2 Y 4e 9 Cu 4b 2.99 .
2 Y 4e 10 Cu 4b 2.99 .
2 Y 4e 11 Cu 4b 3.13 .
2 Y 4e 12 Cu 4b 3.13 .
3 Y 4e 4 Y 4e 3.16 .
3 Y 4e 5 Fe 4d 3.06 .
3 Y 4e 6 Fe 4d 3.06 .
3 Y 4e 7 Fe 4d 3.04 .
3 Y 4e 8 Fe 4d 3.04 .
3 Y 4e 9 Cu 4b 3.13 .
3 Y 4e 10 Cu 4b 3.13 .
3 Y 4e 11 Cu 4b 2.99 .
3 Y 4e 12 Cu 4b 2.99 .
4 Y 4e 5 Fe 4d 3.04 .
4 Y 4e 6 Fe 4d 3.04 .
4 Y 4e 7 Fe 4d 3.06 .
4 Y 4e 8 Fe 4d 3.06 .
4 Y 4e 9 Cu 4b 3.13 .
4 Y 4e 10 Cu 4b 3.13 .
4 Y 4e 11 Cu 4b 2.99 .
4 Y 4e 12 Cu 4b 2.99 .
5 Fe 4d 6 Fe 4d 2.53 .
5 Fe 4d 7 Fe 4d 5.22 .
5 Fe 4d 8 Fe 4d 4.57 .
5 Fe 4d 9 Cu 4b 2.61 .
5 Fe 4d 10 Cu 4b 2.61 .
5 Fe 4d 11 Cu 4b 2.61 .
5 Fe 4d 12 Cu 4b 2.61 .
6 Fe 4d 7 Fe 4d 4.57 .
6 Fe 4d 8 Fe 4d 5.22 .
6 Fe 4d 9 Cu 4b 2.61 .
6 Fe 4d 10 Cu 4b 2.61 .
6 Fe 4d 11 Cu 4b 2.61 .
6 Fe 4d 12 Cu 4b 2.61 .
7 Fe 4d 8 Fe 4d 2.53 .
7 Fe 4d 9 Cu 4b 2.61 .
7 Fe 4d 10 Cu 4b 2.61 .
7 Fe 4d 11 Cu 4b 2.61 .
7 Fe 4d 12 Cu 4b 2.61 .
8 Fe 4d 9 Cu 4b 2.61 .
8 Fe 4d 10 Cu 4b 2.61 .
8 Fe 4d 11 Cu 4b 2.61 .
8 Fe 4d 12 Cu 4b 2.61 .
9 Cu 4b 10 Cu 4b 2.59 .
9 Cu 4b 11 Cu 4b 5.22 .
9 Cu 4b 12 Cu 4b 4.54 .
10 Cu 4b 11 Cu 4b 4.54 .
10 Cu 4b 12 Cu 4b 5.22 .
11 Cu 4b 12 Cu 4b 2.59 .
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:


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-1215980
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