Material:

Fe6Ge2N

ID:

MMD-2244

Explore database:

Compounds with the same formula: Fe6Ge2N (1 entry found)
Compounds with the same elements: Fe-Ge-N (6 entries 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

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

Fe6Ge2N

The number of formula units per unit cell

1

The total number of atoms per unit cell

9

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

3.7648

b (Å)

3.7648

c (Å)

7.1309

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

101.072

Density (g/cm3)

8.122

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-46.4 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: Fe6Ge2N

1 entry found

Compounds with the same elements: Fe-Ge-N

6 entries found

Binary compounds in Fe-Ge system

21 entries found

Binary compounds in Fe-N system

38 entries found

Binary compounds in Ge-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.92 μB/cell

Averaged magnetic moment

0.99 μB/atom

Magnetic polarization, Js = μ0Ms

1.03 T (= 819.6 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 0.000000 0.000000 0.29 . .
2 Fe 2f 0.500000 0.000000 0.500000 2.07 . .
3 Fe 2e 0.000000 0.500000 0.000000 0.29 . .
4 Fe 2e 0.000000 0.500000 0.500000 2.07 . .
5 Fe 2g 0.000000 0.000000 0.732916 1.87 . .
6 Fe 2g 0.000000 0.000000 0.267084 1.87 . .
7 Ge 2h 0.500000 0.500000 0.744194 -0.08 . .
8 Ge 2h 0.500000 0.500000 0.255806 -0.08 . .
9 N 1a 0.000000 0.000000 0.000000 -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 Fe 2f 2 Fe 2f 3.57 .
1 Fe 2f 3 Fe 2e 2.66 .
1 Fe 2f 4 Fe 2e 4.45 .
1 Fe 2f 5 Fe 2g 2.68 .
1 Fe 2f 6 Fe 2g 2.68 .
1 Fe 2f 7 Ge 2h 2.62 .
1 Fe 2f 8 Ge 2h 2.62 .
1 Fe 2f 9 N 1a 1.88 .
2 Fe 2f 3 Fe 2e 4.45 .
2 Fe 2f 4 Fe 2e 2.66 .
2 Fe 2f 5 Fe 2g 2.51 .
2 Fe 2f 6 Fe 2g 2.51 .
2 Fe 2f 7 Ge 2h 2.56 .
2 Fe 2f 8 Ge 2h 2.56 .
2 Fe 2f 9 N 1a 4.03 .
3 Fe 2e 4 Fe 2e 3.57 .
3 Fe 2e 5 Fe 2g 2.68 .
3 Fe 2e 6 Fe 2g 2.68 .
3 Fe 2e 7 Ge 2h 2.62 .
3 Fe 2e 8 Ge 2h 2.62 .
3 Fe 2e 9 N 1a 1.88 .
4 Fe 2e 5 Fe 2g 2.51 .
4 Fe 2e 6 Fe 2g 2.51 .
4 Fe 2e 7 Ge 2h 2.56 .
4 Fe 2e 8 Ge 2h 2.56 .
4 Fe 2e 9 N 1a 4.03 .
5 Fe 2g 6 Fe 2g 3.32 .
5 Fe 2g 7 Ge 2h 2.66 .
5 Fe 2g 8 Ge 2h 4.32 .
5 Fe 2g 9 N 1a 1.90 .
6 Fe 2g 7 Ge 2h 4.32 .
6 Fe 2g 8 Ge 2h 2.66 .
6 Fe 2g 9 N 1a 1.90 .
7 Ge 2h 8 Ge 2h 3.48 .
7 Ge 2h 9 N 1a 3.23 .
8 Ge 2h 9 N 1a 3.23 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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) = (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-1225101
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: