Material:

Zn(FeN)2

ID:

MMD-2451

Explore database:

Compounds with the same formula: Zn(FeN)2 (1 entry found)
Compounds with the same elements: Zn-Fe-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

115

Hermann-Mauguin

P-4m2

Hall

P -4 -2

Point group

-42m

Structure data:

Normalized formula

Zn(FeN)2

The number of formula units per unit cell

1

The total number of atoms per unit cell

5

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

3.5312

b (Å)

3.5312

c (Å)

4.9114

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

61.244

Density (g/cm3)

5.561

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

477.7 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: Zn(FeN)2

1 entry found

Compounds with the same elements: Zn-Fe-N

6 entries found

Binary compounds in Zn-Fe system

6 entries found

Binary compounds in Zn-N system

No entries found

Binary compounds in Fe-N system

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.20 μB/cell

Averaged magnetic moment

0.64 μB/atom

Magnetic polarization, Js = μ0Ms

0.61 T (= 485.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-2.10 MJ/m3 (= -0.80 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

2.63

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zn 1a 0.000000 0.000000 0.000000 0.00 . .
2 Fe 2f 0.500000 0.500000 0.264238 1.35 . .
3 Fe 2f 0.500000 0.500000 0.735762 1.35 . .
4 N 2g 0.000000 0.500000 0.738612 -0.01 . .
5 N 2g 0.500000 0.000000 0.261388 -0.01 . .
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 Zn 1a 2 Fe 2f 2.81 .
1 Zn 1a 3 Fe 2f 2.81 .
1 Zn 1a 4 N 2g 2.18 .
1 Zn 1a 5 N 2g 2.18 .
2 Fe 2f 3 Fe 2f 2.32 .
2 Fe 2f 4 N 2g 2.92 .
2 Fe 2f 5 N 2g 1.77 .
3 Fe 2f 4 N 2g 1.77 .
3 Fe 2f 5 N 2g 2.92 .
4 N 2g 5 N 2g 3.42 .
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) = (18, 18, 12) 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: mvc-13889
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: