Material:

Zr(FeN)4

ID:

MMD-2295

Explore database:

Compounds with the same formula: Zr(FeN)4 (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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Zr(FeN)4

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

5.4029

b (Å)

5.4745

c (Å)

7.5239

α (deg.)

71.747

β (deg.)

83.178

γ (deg.)

60.795

Volume (Å3)

184.323

Density (g/cm3)

6.678

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-197.7 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: Zr(FeN)4

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

8.04 μB/cell

Averaged magnetic moment

0.45 μB/atom

Magnetic polarization, Js = μ0Ms

0.51 T (= 405.8 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 2i 0.749560 0.357336 0.185950 -0.01 . .
2 Zr 2i 0.250440 0.642664 0.814050 -0.01 . .
3 Fe 2i 0.679332 0.186764 0.764943 -1.02 . .
4 Fe 2i 0.320668 0.813236 0.235057 -1.02 . .
5 Fe 2i 0.772076 0.771104 0.998040 1.58 . .
6 Fe 2i 0.227924 0.228896 0.001960 1.58 . .
7 Fe 2i 0.767690 0.906406 0.412641 1.25 . .
8 Fe 2i 0.232310 0.093594 0.587359 1.25 . .
9 Fe 2i 0.276345 0.439771 0.399438 1.80 . .
10 Fe 2i 0.723655 0.560229 0.600562 1.80 . .
11 N 2i 0.005575 0.723173 0.417694 0.01 . .
12 N 2i 0.994425 0.276827 0.582306 0.01 . .
13 N 2i 0.849598 0.114224 0.931606 0.01 . .
14 N 2i 0.150402 0.885776 0.068394 0.01 . .
15 N 2i 0.516275 0.599403 0.192669 0.02 . .
16 N 2i 0.483725 0.400597 0.807331 0.02 . .
17 N 2i 0.533831 0.790610 0.603975 0.01 . .
18 N 2i 0.466169 0.209390 0.396025 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 Zr 2i 2 Zr 2i 3.53 .
1 Zr 2i 3 Fe 2i 3.68 .
1 Zr 2i 4 Fe 2i 2.54 .
1 Zr 2i 5 Fe 2i 2.32 .
1 Zr 2i 6 Fe 2i 2.66 .
1 Zr 2i 7 Fe 2i 2.49 .
1 Zr 2i 8 Fe 2i 3.67 .
1 Zr 2i 9 Fe 2i 2.77 .
1 Zr 2i 10 Fe 2i 3.59 .
1 Zr 2i 11 N 2i 3.02 .
1 Zr 2i 12 N 2i 3.22 .
1 Zr 2i 13 N 2i 2.52 .
1 Zr 2i 14 N 2i 2.77 .
1 Zr 2i 15 N 2i 1.32 .
1 Zr 2i 16 N 2i 3.23 .
1 Zr 2i 17 N 2i 4.17 .
1 Zr 2i 18 N 2i 2.31 .
2 Zr 2i 3 Fe 2i 2.54 .
2 Zr 2i 4 Fe 2i 3.68 .
2 Zr 2i 5 Fe 2i 2.66 .
2 Zr 2i 6 Fe 2i 2.32 .
2 Zr 2i 7 Fe 2i 3.67 .
2 Zr 2i 8 Fe 2i 2.49 .
2 Zr 2i 9 Fe 2i 3.59 .
2 Zr 2i 10 Fe 2i 2.77 .
2 Zr 2i 11 N 2i 3.22 .
2 Zr 2i 12 N 2i 3.02 .
2 Zr 2i 13 N 2i 2.77 .
2 Zr 2i 14 N 2i 2.52 .
2 Zr 2i 15 N 2i 3.23 .
2 Zr 2i 16 N 2i 1.32 .
2 Zr 2i 17 N 2i 2.31 .
2 Zr 2i 18 N 2i 4.17 .
3 Fe 2i 4 Fe 2i 4.26 .
3 Fe 2i 5 Fe 2i 2.26 .
3 Fe 2i 6 Fe 2i 2.80 .
3 Fe 2i 7 Fe 2i 3.34 .
3 Fe 2i 8 Fe 2i 2.99 .
3 Fe 2i 9 Fe 2i 3.21 .
3 Fe 2i 10 Fe 2i 2.14 .
3 Fe 2i 11 N 2i 3.88 .
3 Fe 2i 12 N 2i 2.21 .
3 Fe 2i 13 N 2i 1.48 .
3 Fe 2i 14 N 2i 3.06 .
3 Fe 2i 15 N 2i 4.13 .
3 Fe 2i 16 N 2i 1.24 .
3 Fe 2i 17 N 2i 2.86 .
3 Fe 2i 18 N 2i 3.07 .
4 Fe 2i 5 Fe 2i 2.80 .
4 Fe 2i 6 Fe 2i 2.26 .
4 Fe 2i 7 Fe 2i 2.99 .
4 Fe 2i 8 Fe 2i 3.34 .
4 Fe 2i 9 Fe 2i 2.14 .
4 Fe 2i 10 Fe 2i 3.21 .
4 Fe 2i 11 N 2i 2.21 .
4 Fe 2i 12 N 2i 3.88 .
4 Fe 2i 13 N 2i 3.06 .
4 Fe 2i 14 N 2i 1.48 .
4 Fe 2i 15 N 2i 1.24 .
4 Fe 2i 16 N 2i 4.13 .
4 Fe 2i 17 N 2i 3.07 .
4 Fe 2i 18 N 2i 2.86 .
5 Fe 2i 6 Fe 2i 2.78 .
5 Fe 2i 7 Fe 2i 3.42 .
5 Fe 2i 8 Fe 2i 3.86 .
5 Fe 2i 9 Fe 2i 3.68 .
5 Fe 2i 10 Fe 2i 3.60 .
5 Fe 2i 11 N 2i 3.43 .
5 Fe 2i 12 N 2i 3.98 .
5 Fe 2i 13 N 2i 2.02 .
5 Fe 2i 14 N 2i 2.56 .
5 Fe 2i 15 N 2i 2.21 .
5 Fe 2i 16 N 2i 2.93 .
5 Fe 2i 17 N 2i 3.32 .
5 Fe 2i 18 N 2i 4.11 .
6 Fe 2i 7 Fe 2i 3.86 .
6 Fe 2i 8 Fe 2i 3.42 .
6 Fe 2i 9 Fe 2i 3.60 .
6 Fe 2i 10 Fe 2i 3.68 .
6 Fe 2i 11 N 2i 3.98 .
6 Fe 2i 12 N 2i 3.43 .
6 Fe 2i 13 N 2i 2.56 .
6 Fe 2i 14 N 2i 2.02 .
6 Fe 2i 15 N 2i 2.93 .
6 Fe 2i 16 N 2i 2.21 .
6 Fe 2i 17 N 2i 4.11 .
6 Fe 2i 18 N 2i 3.32 .
7 Fe 2i 8 Fe 2i 2.86 .
7 Fe 2i 9 Fe 2i 2.71 .
7 Fe 2i 10 Fe 2i 2.08 .
7 Fe 2i 11 N 2i 1.18 .
7 Fe 2i 12 N 2i 2.92 .
7 Fe 2i 13 N 2i 3.48 .
7 Fe 2i 14 N 2i 3.11 .
7 Fe 2i 15 N 2i 3.25 .
7 Fe 2i 16 N 2i 4.09 .
7 Fe 2i 17 N 2i 1.96 .
7 Fe 2i 18 N 2i 1.64 .
8 Fe 2i 9 Fe 2i 2.08 .
8 Fe 2i 10 Fe 2i 2.71 .
8 Fe 2i 11 N 2i 2.92 .
8 Fe 2i 12 N 2i 1.18 .
8 Fe 2i 13 N 2i 3.11 .
8 Fe 2i 14 N 2i 3.48 .
8 Fe 2i 15 N 2i 4.09 .
8 Fe 2i 16 N 2i 3.25 .
8 Fe 2i 17 N 2i 1.64 .
8 Fe 2i 18 N 2i 1.96 .
9 Fe 2i 10 Fe 2i 3.04 .
9 Fe 2i 11 N 2i 1.56 .
9 Fe 2i 12 N 2i 2.25 .
9 Fe 2i 13 N 2i 4.10 .
9 Fe 2i 14 N 2i 2.76 .
9 Fe 2i 15 N 2i 2.15 .
9 Fe 2i 16 N 2i 3.30 .
9 Fe 2i 17 N 2i 3.03 .
9 Fe 2i 18 N 2i 1.18 .
10 Fe 2i 11 N 2i 2.25 .
10 Fe 2i 12 N 2i 1.56 .
10 Fe 2i 13 N 2i 2.76 .
10 Fe 2i 14 N 2i 4.10 .
10 Fe 2i 15 N 2i 3.30 .
10 Fe 2i 16 N 2i 2.15 .
10 Fe 2i 17 N 2i 1.18 .
10 Fe 2i 18 N 2i 3.03 .
11 N 2i 12 N 2i 2.40 .
11 N 2i 13 N 2i 3.57 .
11 N 2i 14 N 2i 2.65 .
11 N 2i 15 N 2i 2.95 .
11 N 2i 16 N 2i 3.53 .
11 N 2i 17 N 2i 2.67 .
11 N 2i 18 N 2i 2.74 .
12 N 2i 13 N 2i 2.65 .
12 N 2i 14 N 2i 3.57 .
12 N 2i 15 N 2i 3.53 .
12 N 2i 16 N 2i 2.95 .
12 N 2i 17 N 2i 2.74 .
12 N 2i 18 N 2i 2.67 .
13 N 2i 14 N 2i 1.69 .
13 N 2i 15 N 2i 3.45 .
13 N 2i 16 N 2i 1.93 .
13 N 2i 17 N 2i 3.44 .
13 N 2i 18 N 2i 3.89 .
14 N 2i 15 N 2i 1.93 .
14 N 2i 16 N 2i 3.45 .
14 N 2i 17 N 2i 3.89 .
14 N 2i 18 N 2i 3.44 .
15 N 2i 16 N 2i 3.45 .
15 N 2i 17 N 2i 3.59 .
15 N 2i 18 N 2i 2.32 .
16 N 2i 17 N 2i 2.32 .
16 N 2i 18 N 2i 3.59 .
17 N 2i 18 N 2i 2.22 .
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-1245884
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