Material:

CrFeGe2

ID:

MMD-2265

Explore database:

Compounds with the same formula: CrFeGe2 (1 entry found)
Compounds with the same elements: Cr-Fe-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

monoclinic

Space group number

4

Hermann-Mauguin

P2_1

Hall

P 2yb

Point group

2

Structure data:

Normalized formula

CrFeGe2

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)

4.7265

b (Å)

4.7102

c (Å)

4.7389

α (deg.)

90.000

β (deg.)

90.087

γ (deg.)

90.000

Volume (Å3)

105.500

Density (g/cm3)

7.968

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-29.8 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: CrFeGe2

1 entry found

Compounds with the same elements: Cr-Fe-Ge

1 entry found

Binary compounds in Cr-Fe system

8 entries found

Binary compounds in Cr-Ge system

3 entries found

Binary compounds in Fe-Ge system

21 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.07 μB/cell

Averaged magnetic moment

0.51 μB/atom

Magnetic polarization, Js = μ0Ms

0.45 T (= 358.1 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 Cr 2a 0.630896 0.636746 0.109194 0.95 . .
2 Cr 2a 0.369104 0.136746 0.890806 0.95 . .
3 Fe 2a 0.861850 0.364864 0.615632 1.16 . .
4 Fe 2a 0.138150 0.864864 0.384368 1.16 . .
5 Ge 2a 0.339803 0.342599 0.410044 -0.04 . .
6 Ge 2a 0.660197 0.842599 0.589956 -0.04 . .
7 Ge 2a 0.154179 0.655791 0.903726 -0.04 . .
8 Ge 2a 0.845821 0.155791 0.096274 -0.04 . .
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 Cr 2a 2 Cr 2a 2.85 .
1 Cr 2a 3 Fe 2a 2.88 .
1 Cr 2a 4 Fe 2a 2.88 .
1 Cr 2a 5 Ge 2a 2.42 .
1 Cr 2a 6 Ge 2a 2.48 .
1 Cr 2a 7 Ge 2a 2.45 .
1 Cr 2a 8 Ge 2a 2.48 .
2 Cr 2a 3 Fe 2a 2.88 .
2 Cr 2a 4 Fe 2a 2.88 .
2 Cr 2a 5 Ge 2a 2.48 .
2 Cr 2a 6 Ge 2a 2.42 .
2 Cr 2a 7 Ge 2a 2.48 .
2 Cr 2a 8 Ge 2a 2.45 .
3 Fe 2a 4 Fe 2a 2.91 .
3 Fe 2a 5 Ge 2a 2.46 .
3 Fe 2a 6 Ge 2a 2.45 .
3 Fe 2a 7 Ge 2a 2.38 .
3 Fe 2a 8 Ge 2a 2.48 .
4 Fe 2a 5 Ge 2a 2.45 .
4 Fe 2a 6 Ge 2a 2.46 .
4 Fe 2a 7 Ge 2a 2.48 .
4 Fe 2a 8 Ge 2a 2.38 .
5 Ge 2a 6 Ge 2a 2.93 .
5 Ge 2a 7 Ge 2a 2.90 .
5 Ge 2a 8 Ge 2a 2.90 .
6 Ge 2a 7 Ge 2a 2.90 .
6 Ge 2a 8 Ge 2a 2.90 .
7 Ge 2a 8 Ge 2a 2.92 .
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-1226385
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