Material:

Fe2CuGe2

ID:

MMD-2350

Explore database:

Compounds with the same formula: Fe2CuGe2 (1 entry found)
Compounds with the same elements: Fe-Cu-Ge (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

51

Hermann-Mauguin

Pmma

Hall

-P 2a 2a

Point group

mmm

Structure data:

Normalized formula

Fe2CuGe2

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

4.9545

b (Å)

3.9706

c (Å)

6.7787

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

133.351

Density (g/cm3)

7.982

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-78.4 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: Fe2CuGe2

1 entry found

Compounds with the same elements: Fe-Cu-Ge

1 entry found

Binary compounds in Fe-Cu system

7 entries found

Binary compounds in Fe-Ge system

21 entries found

Binary compounds in Cu-Ge system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.54 μB/cell

Averaged magnetic moment

0.55 μB/atom

Magnetic polarization, Js = μ0Ms

0.48 T (= 382.0 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 Fe 2f 0.500000 0.750000 0.159267 1.42 . .
2 Fe 2f 0.500000 0.250000 0.840733 1.42 . .
3 Fe 2d 0.500000 0.000000 0.500000 1.50 . .
4 Fe 2d 0.500000 0.500000 0.500000 1.50 . .
5 Cu 2a 0.000000 0.500000 0.000000 -0.01 . .
6 Cu 2a 0.000000 0.000000 0.000000 -0.01 . .
7 Ge 2e 0.000000 0.750000 0.375554 -0.04 . .
8 Ge 2e 0.000000 0.250000 0.624446 -0.04 . .
9 Ge 2f 0.500000 0.250000 0.193125 -0.05 . .
10 Ge 2f 0.500000 0.750000 0.806875 -0.05 . .
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 2f 2 Fe 2f 2.93 .
1 Fe 2f 3 Fe 2d 2.51 .
1 Fe 2f 4 Fe 2d 2.51 .
1 Fe 2f 5 Cu 2a 2.88 .
1 Fe 2f 6 Cu 2a 2.88 .
1 Fe 2f 7 Ge 2e 2.88 .
1 Fe 2f 8 Ge 2e 4.47 .
1 Fe 2f 9 Ge 2f 2.00 .
1 Fe 2f 10 Ge 2f 2.39 .
2 Fe 2f 3 Fe 2d 2.51 .
2 Fe 2f 4 Fe 2d 2.51 .
2 Fe 2f 5 Cu 2a 2.88 .
2 Fe 2f 6 Cu 2a 2.88 .
2 Fe 2f 7 Ge 2e 4.47 .
2 Fe 2f 8 Ge 2e 2.88 .
2 Fe 2f 9 Ge 2f 2.39 .
2 Fe 2f 10 Ge 2f 2.00 .
3 Fe 2d 4 Fe 2d 1.99 .
3 Fe 2d 5 Cu 2a 4.64 .
3 Fe 2d 6 Cu 2a 4.20 .
3 Fe 2d 7 Ge 2e 2.80 .
3 Fe 2d 8 Ge 2e 2.80 .
3 Fe 2d 9 Ge 2f 2.30 .
3 Fe 2d 10 Ge 2f 2.30 .
4 Fe 2d 5 Cu 2a 4.20 .
4 Fe 2d 6 Cu 2a 4.64 .
4 Fe 2d 7 Ge 2e 2.80 .
4 Fe 2d 8 Ge 2e 2.80 .
4 Fe 2d 9 Ge 2f 2.30 .
4 Fe 2d 10 Ge 2f 2.30 .
5 Cu 2a 6 Cu 2a 1.99 .
5 Cu 2a 7 Ge 2e 2.73 .
5 Cu 2a 8 Ge 2e 2.73 .
5 Cu 2a 9 Ge 2f 2.97 .
5 Cu 2a 10 Ge 2f 2.97 .
6 Cu 2a 7 Ge 2e 2.73 .
6 Cu 2a 8 Ge 2e 2.73 .
6 Cu 2a 9 Ge 2f 2.97 .
6 Cu 2a 10 Ge 2f 2.97 .
7 Ge 2e 8 Ge 2e 2.61 .
7 Ge 2e 9 Ge 2f 3.41 .
7 Ge 2e 10 Ge 2f 3.83 .
8 Ge 2e 9 Ge 2f 3.83 .
8 Ge 2e 10 Ge 2f 3.41 .
9 Ge 2f 10 Ge 2f 3.29 .
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-21141
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