Material:

Fe3CuAs2

ID:

MMD-2245

Explore database:

Compounds with the same formula: Fe3CuAs2 (1 entry found)
Compounds with the same elements: Fe-Cu-As (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

tetragonal

Space group number

115

Hermann-Mauguin

P-4m2

Hall

P -4 -2

Point group

-42m

Structure data:

Normalized formula

Fe3CuAs2

The number of formula units per unit cell

1

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.6556

b (Å)

3.6556

c (Å)

5.9842

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

79.969

Density (g/cm3)

7.910

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

62.3 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: Fe3CuAs2

1 entry found

Compounds with the same elements: Fe-Cu-As

1 entry found

Binary compounds in Fe-Cu system

7 entries found

Binary compounds in Fe-As system

4 entries found

Binary compounds in Cu-As system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

6.65 μB/cell

Averaged magnetic moment

1.11 μB/atom

Magnetic polarization, Js = μ0Ms

0.97 T (= 771.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.46 MJ/m3 (= 0.23 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.79

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2g 0.000000 0.500000 0.681880 2.31 . .
2 Fe 2g 0.500000 0.000000 0.318120 2.31 . .
3 Fe 1a 0.000000 0.000000 0.000000 1.92 . .
4 Cu 1b 0.500000 0.500000 0.000000 0.07 . .
5 As 2g 0.000000 0.500000 0.283768 -0.02 . .
6 As 2g 0.500000 0.000000 0.716232 -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 Fe 2g 2 Fe 2g 3.38 .
1 Fe 2g 3 Fe 1a 2.64 .
1 Fe 2g 4 Cu 1b 2.64 .
1 Fe 2g 5 As 2g 2.38 .
1 Fe 2g 6 As 2g 2.59 .
2 Fe 2g 3 Fe 1a 2.64 .
2 Fe 2g 4 Cu 1b 2.64 .
2 Fe 2g 5 As 2g 2.59 .
2 Fe 2g 6 As 2g 2.38 .
3 Fe 1a 4 Cu 1b 2.58 .
3 Fe 1a 5 As 2g 2.49 .
3 Fe 1a 6 As 2g 2.49 .
4 Cu 1b 5 As 2g 2.49 .
4 Cu 1b 6 As 2g 2.49 .
5 As 2g 6 As 2g 3.66 .
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) = (18, 18, 10) 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-1225133
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