Material:

Zn3FeN3

ID:

MMD-2326

Explore database:

Compounds with the same formula: Zn3FeN3 (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

hexagonal

Space group number

176

Hermann-Mauguin

P6_3/m

Hall

-P 6c

Point group

6/m

Structure data:

Normalized formula

Zn3FeN3

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

8.2678

b (Å)

8.2678

c (Å)

3.4479

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

204.109

Density (g/cm3)

4.785

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

181.1 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: Zn3FeN3

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

6.97 μB/cell

Averaged magnetic moment

0.50 μB/atom

Magnetic polarization, Js = μ0Ms

0.40 T (= 318.3 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 Zn 6h 0.910007 0.645391 0.250000 0.02 . .
2 Zn 6h 0.735384 0.089993 0.250000 0.02 . .
3 Zn 6h 0.354609 0.264616 0.250000 0.02 . .
4 Zn 6h 0.089993 0.354609 0.750000 0.02 . .
5 Zn 6h 0.264616 0.910007 0.750000 0.02 . .
6 Zn 6h 0.645391 0.735384 0.750000 0.02 . .
7 Fe 2c 0.666667 0.333333 0.750000 2.62 . .
8 Fe 2c 0.333333 0.666667 0.250000 2.62 . .
9 N 6h 0.773883 0.593879 0.750000 0.07 . .
10 N 6h 0.819995 0.226117 0.750000 0.07 . .
11 N 6h 0.406121 0.180005 0.750000 0.07 . .
12 N 6h 0.226117 0.406121 0.250000 0.07 . .
13 N 6h 0.180005 0.773883 0.250000 0.07 . .
14 N 6h 0.593879 0.819995 0.250000 0.07 . .
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 6h 2 Zn 6h 4.07 .
1 Zn 6h 3 Zn 6h 4.07 .
1 Zn 6h 4 Zn 6h 3.81 .
1 Zn 6h 5 Zn 6h 3.15 .
1 Zn 6h 6 Zn 6h 3.15 .
1 Zn 6h 7 Fe 2c 2.91 .
1 Zn 6h 8 Fe 2c 3.42 .
1 Zn 6h 9 N 6h 1.99 .
1 Zn 6h 10 N 6h 3.60 .
1 Zn 6h 11 N 6h 4.37 .
1 Zn 6h 12 N 6h 3.99 .
1 Zn 6h 13 N 6h 1.93 .
1 Zn 6h 14 N 6h 3.56 .
2 Zn 6h 3 Zn 6h 4.07 .
2 Zn 6h 4 Zn 6h 3.15 .
2 Zn 6h 5 Zn 6h 3.81 .
2 Zn 6h 6 Zn 6h 3.15 .
2 Zn 6h 7 Fe 2c 2.91 .
2 Zn 6h 8 Fe 2c 3.42 .
2 Zn 6h 9 N 6h 4.37 .
2 Zn 6h 10 N 6h 1.99 .
2 Zn 6h 11 N 6h 3.60 .
2 Zn 6h 12 N 6h 3.56 .
2 Zn 6h 13 N 6h 3.99 .
2 Zn 6h 14 N 6h 1.93 .
3 Zn 6h 4 Zn 6h 3.15 .
3 Zn 6h 5 Zn 6h 3.15 .
3 Zn 6h 6 Zn 6h 3.81 .
3 Zn 6h 7 Fe 2c 2.91 .
3 Zn 6h 8 Fe 2c 3.42 .
3 Zn 6h 9 N 6h 3.60 .
3 Zn 6h 10 N 6h 4.37 .
3 Zn 6h 11 N 6h 1.99 .
3 Zn 6h 12 N 6h 1.93 .
3 Zn 6h 13 N 6h 3.56 .
3 Zn 6h 14 N 6h 3.99 .
4 Zn 6h 5 Zn 6h 4.07 .
4 Zn 6h 6 Zn 6h 4.07 .
4 Zn 6h 7 Fe 2c 3.42 .
4 Zn 6h 8 Fe 2c 2.91 .
4 Zn 6h 9 N 6h 3.99 .
4 Zn 6h 10 N 6h 1.93 .
4 Zn 6h 11 N 6h 3.56 .
4 Zn 6h 12 N 6h 1.99 .
4 Zn 6h 13 N 6h 3.60 .
4 Zn 6h 14 N 6h 4.37 .
5 Zn 6h 6 Zn 6h 4.07 .
5 Zn 6h 7 Fe 2c 3.42 .
5 Zn 6h 8 Fe 2c 2.91 .
5 Zn 6h 9 N 6h 3.56 .
5 Zn 6h 10 N 6h 3.99 .
5 Zn 6h 11 N 6h 1.93 .
5 Zn 6h 12 N 6h 4.37 .
5 Zn 6h 13 N 6h 1.99 .
5 Zn 6h 14 N 6h 3.60 .
6 Zn 6h 7 Fe 2c 3.42 .
6 Zn 6h 8 Fe 2c 2.91 .
6 Zn 6h 9 N 6h 1.93 .
6 Zn 6h 10 N 6h 3.56 .
6 Zn 6h 11 N 6h 3.99 .
6 Zn 6h 12 N 6h 3.60 .
6 Zn 6h 13 N 6h 4.37 .
6 Zn 6h 14 N 6h 1.99 .
7 Fe 2c 8 Fe 2c 5.08 .
7 Fe 2c 9 N 6h 1.88 .
7 Fe 2c 10 N 6h 1.88 .
7 Fe 2c 11 N 6h 1.88 .
7 Fe 2c 12 N 6h 4.34 .
7 Fe 2c 13 N 6h 4.34 .
7 Fe 2c 14 N 6h 4.34 .
8 Fe 2c 9 N 6h 4.34 .
8 Fe 2c 10 N 6h 4.34 .
8 Fe 2c 11 N 6h 4.34 .
8 Fe 2c 12 N 6h 1.88 .
8 Fe 2c 13 N 6h 1.88 .
8 Fe 2c 14 N 6h 1.88 .
9 N 6h 10 N 6h 3.25 .
9 N 6h 11 N 6h 3.25 .
9 N 6h 12 N 6h 4.34 .
9 N 6h 13 N 6h 3.39 .
9 N 6h 14 N 6h 3.39 .
10 N 6h 11 N 6h 3.25 .
10 N 6h 12 N 6h 3.39 .
10 N 6h 13 N 6h 4.34 .
10 N 6h 14 N 6h 3.39 .
11 N 6h 12 N 6h 3.39 .
11 N 6h 13 N 6h 3.39 .
11 N 6h 14 N 6h 4.34 .
12 N 6h 13 N 6h 3.25 .
12 N 6h 14 N 6h 3.25 .
13 N 6h 14 N 6h 3.25 .
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:


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-1247011
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: