Material:

ZrFeN2

ID:

MMD-2321

Explore database:

Compounds with the same formula: ZrFeN2 (1 entry found)
Compounds with the same elements: Zr-Fe-N (4 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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

ZrFeN2

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.3101

b (Å)

4.3981

c (Å)

7.2020

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

199.871

Density (g/cm3)

5.818

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-765.9 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: ZrFeN2

1 entry found

Compounds with the same elements: Zr-Fe-N

4 entries found

Binary compounds in Zr-Fe system

7 entries found

Binary compounds in Zr-N system

17 entries found

Binary compounds in Fe-N system

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

12.69 μB/cell

Averaged magnetic moment

0.79 μB/atom

Magnetic polarization, Js = μ0Ms

0.74 T (= 588.9 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 Zr 4c 0.750000 0.609032 0.627005 -0.02 . .
2 Zr 4c 0.250000 0.390968 0.372995 -0.02 . .
3 Zr 4c 0.250000 0.890968 0.127005 -0.02 . .
4 Zr 4c 0.750000 0.109032 0.872995 -0.02 . .
5 Fe 4c 0.750000 0.568016 0.132117 2.68 . .
6 Fe 4c 0.250000 0.431984 0.867883 2.68 . .
7 Fe 4c 0.250000 0.931984 0.632117 2.68 . .
8 Fe 4c 0.750000 0.068016 0.367883 2.68 . .
9 N 4c 0.250000 0.594985 0.617741 0.10 . .
10 N 4c 0.750000 0.405015 0.382259 0.10 . .
11 N 4c 0.750000 0.905015 0.117741 0.10 . .
12 N 4c 0.250000 0.094985 0.882259 0.10 . .
13 N 4c 0.250000 0.556288 0.120841 0.10 . .
14 N 4c 0.750000 0.443712 0.879159 0.10 . .
15 N 4c 0.750000 0.943712 0.620841 0.10 . .
16 N 4c 0.250000 0.056288 0.379159 0.10 . .
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 Zr 4c 2 Zr 4c 3.77 .
1 Zr 4c 3 Zr 4c 4.95 .
1 Zr 4c 4 Zr 4c 2.82 .
1 Zr 4c 5 Fe 4c 3.57 .
1 Zr 4c 6 Fe 4c 3.68 .
1 Zr 4c 7 Fe 4c 3.46 .
1 Zr 4c 8 Fe 4c 2.75 .
1 Zr 4c 9 N 4c 3.16 .
1 Zr 4c 10 N 4c 1.98 .
1 Zr 4c 11 N 4c 3.77 .
1 Zr 4c 12 N 4c 4.23 .
1 Zr 4c 13 N 4c 4.76 .
1 Zr 4c 14 N 4c 1.96 .
1 Zr 4c 15 N 4c 1.47 .
1 Zr 4c 16 N 4c 4.12 .
2 Zr 4c 3 Zr 4c 2.82 .
2 Zr 4c 4 Zr 4c 4.95 .
2 Zr 4c 5 Fe 4c 3.68 .
2 Zr 4c 6 Fe 4c 3.57 .
2 Zr 4c 7 Fe 4c 2.75 .
2 Zr 4c 8 Fe 4c 3.46 .
2 Zr 4c 9 N 4c 1.98 .
2 Zr 4c 10 N 4c 3.16 .
2 Zr 4c 11 N 4c 4.23 .
2 Zr 4c 12 N 4c 3.77 .
2 Zr 4c 13 N 4c 1.96 .
2 Zr 4c 14 N 4c 4.76 .
2 Zr 4c 15 N 4c 4.12 .
2 Zr 4c 16 N 4c 1.47 .
3 Zr 4c 4 Zr 4c 3.77 .
3 Zr 4c 5 Fe 4c 3.46 .
3 Zr 4c 6 Fe 4c 2.75 .
3 Zr 4c 7 Fe 4c 3.57 .
3 Zr 4c 8 Fe 4c 3.68 .
3 Zr 4c 9 N 4c 3.77 .
3 Zr 4c 10 N 4c 4.23 .
3 Zr 4c 11 N 4c 3.16 .
3 Zr 4c 12 N 4c 1.98 .
3 Zr 4c 13 N 4c 1.47 .
3 Zr 4c 14 N 4c 4.12 .
3 Zr 4c 15 N 4c 4.76 .
3 Zr 4c 16 N 4c 1.96 .
4 Zr 4c 5 Fe 4c 2.75 .
4 Zr 4c 6 Fe 4c 3.46 .
4 Zr 4c 7 Fe 4c 3.68 .
4 Zr 4c 8 Fe 4c 3.57 .
4 Zr 4c 9 N 4c 4.23 .
4 Zr 4c 10 N 4c 3.77 .
4 Zr 4c 11 N 4c 1.98 .
4 Zr 4c 12 N 4c 3.16 .
4 Zr 4c 13 N 4c 4.12 .
4 Zr 4c 14 N 4c 1.47 .
4 Zr 4c 15 N 4c 1.96 .
4 Zr 4c 16 N 4c 4.76 .
5 Fe 4c 6 Fe 4c 3.73 .
5 Fe 4c 7 Fe 4c 5.05 .
5 Fe 4c 8 Fe 4c 2.78 .
5 Fe 4c 9 N 4c 4.71 .
5 Fe 4c 10 N 4c 1.94 .
5 Fe 4c 11 N 4c 1.49 .
5 Fe 4c 12 N 4c 4.19 .
5 Fe 4c 13 N 4c 3.16 .
5 Fe 4c 14 N 4c 1.90 .
5 Fe 4c 15 N 4c 3.89 .
5 Fe 4c 16 N 4c 4.21 .
6 Fe 4c 7 Fe 4c 2.78 .
6 Fe 4c 8 Fe 4c 5.05 .
6 Fe 4c 9 N 4c 1.94 .
6 Fe 4c 10 N 4c 4.71 .
6 Fe 4c 11 N 4c 4.19 .
6 Fe 4c 12 N 4c 1.49 .
6 Fe 4c 13 N 4c 1.90 .
6 Fe 4c 14 N 4c 3.16 .
6 Fe 4c 15 N 4c 4.21 .
6 Fe 4c 16 N 4c 3.89 .
7 Fe 4c 8 Fe 4c 3.73 .
7 Fe 4c 9 N 4c 1.49 .
7 Fe 4c 10 N 4c 4.19 .
7 Fe 4c 11 N 4c 4.71 .
7 Fe 4c 12 N 4c 1.94 .
7 Fe 4c 13 N 4c 3.89 .
7 Fe 4c 14 N 4c 4.21 .
7 Fe 4c 15 N 4c 3.16 .
7 Fe 4c 16 N 4c 1.90 .
8 Fe 4c 9 N 4c 4.19 .
8 Fe 4c 10 N 4c 1.49 .
8 Fe 4c 11 N 4c 1.94 .
8 Fe 4c 12 N 4c 4.71 .
8 Fe 4c 13 N 4c 4.21 .
8 Fe 4c 14 N 4c 3.89 .
8 Fe 4c 15 N 4c 1.90 .
8 Fe 4c 16 N 4c 3.16 .
9 N 4c 10 N 4c 3.68 .
9 N 4c 11 N 4c 4.98 .
9 N 4c 12 N 4c 2.91 .
9 N 4c 13 N 4c 3.58 .
9 N 4c 14 N 4c 3.73 .
9 N 4c 15 N 4c 3.51 .
9 N 4c 16 N 4c 2.66 .
10 N 4c 11 N 4c 2.91 .
10 N 4c 12 N 4c 4.98 .
10 N 4c 13 N 4c 3.73 .
10 N 4c 14 N 4c 3.58 .
10 N 4c 15 N 4c 2.66 .
10 N 4c 16 N 4c 3.51 .
11 N 4c 12 N 4c 3.68 .
11 N 4c 13 N 4c 3.51 .
11 N 4c 14 N 4c 2.66 .
11 N 4c 15 N 4c 3.58 .
11 N 4c 16 N 4c 3.73 .
12 N 4c 13 N 4c 2.66 .
12 N 4c 14 N 4c 3.51 .
12 N 4c 15 N 4c 3.73 .
12 N 4c 16 N 4c 3.58 .
13 N 4c 14 N 4c 3.64 .
13 N 4c 15 N 4c 5.08 .
13 N 4c 16 N 4c 2.88 .
14 N 4c 15 N 4c 2.88 .
14 N 4c 16 N 4c 5.08 .
15 N 4c 16 N 4c 3.64 .
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:

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-1246849
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