Material:

FeCuSe2

ID:

MMD-2382

Explore database:

Compounds with the same formula: FeCuSe2 (1 entry found)
Compounds with the same elements: Fe-Cu-Se (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

111

Hermann-Mauguin

P-42m

Hall

P -4 2

Point group

-42m

Structure data:

Normalized formula

FeCuSe2

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.4626

b (Å)

5.4626

c (Å)

5.6150

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

167.550

Density (g/cm3)

5.497

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-139.6 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: FeCuSe2

1 entry found

Compounds with the same elements: Fe-Cu-Se

1 entry found

Binary compounds in Fe-Cu system

7 entries found

Binary compounds in Fe-Se system

15 entries found

Binary compounds in Cu-Se system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.03 μB/cell

Averaged magnetic moment

0.88 μB/atom

Magnetic polarization, Js = μ0Ms

0.49 T (= 389.9 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 Fe 2e 0.500000 0.000000 0.000000 2.89 . .
2 Fe 2e 0.000000 0.500000 0.000000 2.89 . .
3 Cu 1a 0.000000 0.000000 0.000000 0.13 . .
4 Cu 1c 0.000000 0.000000 0.500000 0.05 . .
5 Se 4n 0.738322 0.261678 0.253983 0.08 . .
6 Se 4n 0.261678 0.261678 0.746017 0.08 . .
7 Se 4n 0.738322 0.738322 0.746017 0.08 . .
8 Se 4n 0.261678 0.738322 0.253983 0.08 . .
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 2e 2 Fe 2e 3.86 .
1 Fe 2e 3 Cu 1a 2.73 .
1 Fe 2e 4 Cu 1c 3.92 .
1 Fe 2e 5 Se 4n 2.40 .
1 Fe 2e 6 Se 4n 2.40 .
1 Fe 2e 7 Se 4n 2.40 .
1 Fe 2e 8 Se 4n 2.40 .
2 Fe 2e 3 Cu 1a 2.73 .
2 Fe 2e 4 Cu 1c 3.92 .
2 Fe 2e 5 Se 4n 2.40 .
2 Fe 2e 6 Se 4n 2.40 .
2 Fe 2e 7 Se 4n 2.40 .
2 Fe 2e 8 Se 4n 2.40 .
3 Cu 1a 4 Cu 1c 2.81 .
3 Cu 1a 5 Se 4n 2.47 .
3 Cu 1a 6 Se 4n 2.47 .
3 Cu 1a 7 Se 4n 2.47 .
3 Cu 1a 8 Se 4n 2.47 .
4 Cu 1c 5 Se 4n 2.45 .
4 Cu 1c 6 Se 4n 2.45 .
4 Cu 1c 7 Se 4n 2.45 .
4 Cu 1c 8 Se 4n 2.45 .
5 Se 4n 6 Se 4n 3.80 .
5 Se 4n 7 Se 4n 3.80 .
5 Se 4n 8 Se 4n 3.68 .
6 Se 4n 7 Se 4n 3.68 .
6 Se 4n 8 Se 4n 3.80 .
7 Se 4n 8 Se 4n 3.80 .
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-505244
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