Material:

Zn5FeN4

ID:

MMD-2330

Explore database:

Compounds with the same formula: Zn5FeN4 (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

orthorhombic

Space group number

59

Hermann-Mauguin

Pmmn

Hall

P 2 2ab -1ab

Point group

mmm

Structure data:

Normalized formula

Zn5FeN4

The number of formula units per unit cell

2

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

6.0352

b (Å)

8.9337

c (Å)

4.7688

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

257.122

Density (g/cm3)

5.669

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

268.3 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: Zn5FeN4

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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zn 8g 0.698485 0.271566 0.348071 -0.00 . .
2 Zn 8g 0.698485 0.271566 0.651929 -0.00 . .
3 Zn 8g 0.698485 0.728434 0.348071 -0.00 . .
4 Zn 8g 0.698485 0.728434 0.651929 -0.00 . .
5 Zn 8g 0.301515 0.228434 0.151929 -0.00 . .
6 Zn 8g 0.301515 0.228434 0.848071 -0.00 . .
7 Zn 8g 0.301515 0.771566 0.151929 -0.00 . .
8 Zn 8g 0.301515 0.771566 0.848071 -0.00 . .
9 Zn 2a 0.263554 0.500000 0.500000 0.00 . .
10 Zn 2a 0.736446 0.000000 0.000000 0.00 . .
11 Fe 2b 0.217462 0.000000 0.500000 -0.00 . .
12 Fe 2b 0.782538 0.500000 0.000000 -0.00 . .
13 N 4e 0.002644 0.759569 0.500000 0.00 . .
14 N 4e 0.002644 0.240431 0.500000 0.00 . .
15 N 4e 0.997356 0.740431 0.000000 0.00 . .
16 N 4e 0.997356 0.259569 0.000000 0.00 . .
17 N 4f 0.582334 0.500000 0.175859 -0.00 . .
18 N 4f 0.582334 0.500000 0.824141 -0.00 . .
19 N 4f 0.417666 0.000000 0.324141 -0.00 . .
20 N 4f 0.417666 0.000000 0.675859 -0.00 . .
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 8g 2 Zn 8g 1.45 .
1 Zn 8g 3 Zn 8g 4.08 .
1 Zn 8g 4 Zn 8g 4.33 .
1 Zn 8g 5 Zn 8g 2.60 .
1 Zn 8g 6 Zn 8g 3.40 .
1 Zn 8g 7 Zn 8g 5.15 .
1 Zn 8g 8 Zn 8g 5.60 .
1 Zn 8g 9 Zn 2a 3.40 .
1 Zn 8g 10 Zn 2a 2.95 .
1 Zn 8g 11 Fe 2b 3.85 .
1 Zn 8g 12 Fe 2b 2.68 .
1 Zn 8g 13 N 4e 4.79 .
1 Zn 8g 14 N 4e 1.99 .
1 Zn 8g 15 N 4e 4.85 .
1 Zn 8g 16 N 4e 2.45 .
1 Zn 8g 17 N 4f 2.31 .
1 Zn 8g 18 N 4f 3.13 .
1 Zn 8g 19 N 4f 2.96 .
1 Zn 8g 20 N 4f 3.35 .
2 Zn 8g 3 Zn 8g 4.33 .
2 Zn 8g 4 Zn 8g 4.08 .
2 Zn 8g 5 Zn 8g 3.40 .
2 Zn 8g 6 Zn 8g 2.60 .
2 Zn 8g 7 Zn 8g 5.60 .
2 Zn 8g 8 Zn 8g 5.15 .
2 Zn 8g 9 Zn 2a 3.40 .
2 Zn 8g 10 Zn 2a 2.95 .
2 Zn 8g 11 Fe 2b 3.85 .
2 Zn 8g 12 Fe 2b 2.68 .
2 Zn 8g 13 N 4e 4.79 .
2 Zn 8g 14 N 4e 1.99 .
2 Zn 8g 15 N 4e 4.85 .
2 Zn 8g 16 N 4e 2.45 .
2 Zn 8g 17 N 4f 3.13 .
2 Zn 8g 18 N 4f 2.31 .
2 Zn 8g 19 N 4f 3.35 .
2 Zn 8g 20 N 4f 2.96 .
3 Zn 8g 4 Zn 8g 1.45 .
3 Zn 8g 5 Zn 8g 5.15 .
3 Zn 8g 6 Zn 8g 5.60 .
3 Zn 8g 7 Zn 8g 2.60 .
3 Zn 8g 8 Zn 8g 3.40 .
3 Zn 8g 9 Zn 2a 3.40 .
3 Zn 8g 10 Zn 2a 2.95 .
3 Zn 8g 11 Fe 2b 3.85 .
3 Zn 8g 12 Fe 2b 2.68 .
3 Zn 8g 13 N 4e 1.99 .
3 Zn 8g 14 N 4e 4.79 .
3 Zn 8g 15 N 4e 2.45 .
3 Zn 8g 16 N 4e 4.85 .
3 Zn 8g 17 N 4f 2.31 .
3 Zn 8g 18 N 4f 3.13 .
3 Zn 8g 19 N 4f 2.96 .
3 Zn 8g 20 N 4f 3.35 .
4 Zn 8g 5 Zn 8g 5.60 .
4 Zn 8g 6 Zn 8g 5.15 .
4 Zn 8g 7 Zn 8g 3.40 .
4 Zn 8g 8 Zn 8g 2.60 .
4 Zn 8g 9 Zn 2a 3.40 .
4 Zn 8g 10 Zn 2a 2.95 .
4 Zn 8g 11 Fe 2b 3.85 .
4 Zn 8g 12 Fe 2b 2.68 .
4 Zn 8g 13 N 4e 1.99 .
4 Zn 8g 14 N 4e 4.79 .
4 Zn 8g 15 N 4e 2.45 .
4 Zn 8g 16 N 4e 4.85 .
4 Zn 8g 17 N 4f 3.13 .
4 Zn 8g 18 N 4f 2.31 .
4 Zn 8g 19 N 4f 3.35 .
4 Zn 8g 20 N 4f 2.96 .
5 Zn 8g 6 Zn 8g 1.45 .
5 Zn 8g 7 Zn 8g 4.08 .
5 Zn 8g 8 Zn 8g 4.33 .
5 Zn 8g 9 Zn 2a 2.95 .
5 Zn 8g 10 Zn 2a 3.40 .
5 Zn 8g 11 Fe 2b 2.68 .
5 Zn 8g 12 Fe 2b 3.85 .
5 Zn 8g 13 N 4e 4.85 .
5 Zn 8g 14 N 4e 2.45 .
5 Zn 8g 15 N 4e 4.79 .
5 Zn 8g 16 N 4e 1.99 .
5 Zn 8g 17 N 4f 2.96 .
5 Zn 8g 18 N 4f 3.35 .
5 Zn 8g 19 N 4f 2.31 .
5 Zn 8g 20 N 4f 3.13 .
6 Zn 8g 7 Zn 8g 4.33 .
6 Zn 8g 8 Zn 8g 4.08 .
6 Zn 8g 9 Zn 2a 2.95 .
6 Zn 8g 10 Zn 2a 3.40 .
6 Zn 8g 11 Fe 2b 2.68 .
6 Zn 8g 12 Fe 2b 3.85 .
6 Zn 8g 13 N 4e 4.85 .
6 Zn 8g 14 N 4e 2.45 .
6 Zn 8g 15 N 4e 4.79 .
6 Zn 8g 16 N 4e 1.99 .
6 Zn 8g 17 N 4f 3.35 .
6 Zn 8g 18 N 4f 2.96 .
6 Zn 8g 19 N 4f 3.13 .
6 Zn 8g 20 N 4f 2.31 .
7 Zn 8g 8 Zn 8g 1.45 .
7 Zn 8g 9 Zn 2a 2.95 .
7 Zn 8g 10 Zn 2a 3.40 .
7 Zn 8g 11 Fe 2b 2.68 .
7 Zn 8g 12 Fe 2b 3.85 .
7 Zn 8g 13 N 4e 2.45 .
7 Zn 8g 14 N 4e 4.85 .
7 Zn 8g 15 N 4e 1.99 .
7 Zn 8g 16 N 4e 4.79 .
7 Zn 8g 17 N 4f 2.96 .
7 Zn 8g 18 N 4f 3.35 .
7 Zn 8g 19 N 4f 2.31 .
7 Zn 8g 20 N 4f 3.13 .
8 Zn 8g 9 Zn 2a 2.95 .
8 Zn 8g 10 Zn 2a 3.40 .
8 Zn 8g 11 Fe 2b 2.68 .
8 Zn 8g 12 Fe 2b 3.85 .
8 Zn 8g 13 N 4e 2.45 .
8 Zn 8g 14 N 4e 4.85 .
8 Zn 8g 15 N 4e 1.99 .
8 Zn 8g 16 N 4e 4.79 .
8 Zn 8g 17 N 4f 3.35 .
8 Zn 8g 18 N 4f 2.96 .
8 Zn 8g 19 N 4f 3.13 .
8 Zn 8g 20 N 4f 2.31 .
9 Zn 2a 10 Zn 2a 5.81 .
9 Zn 2a 11 Fe 2b 4.48 .
9 Zn 2a 12 Fe 2b 3.76 .
9 Zn 2a 13 N 4e 2.80 .
9 Zn 2a 14 N 4e 2.80 .
9 Zn 2a 15 N 4e 3.59 .
9 Zn 2a 16 N 4e 3.59 .
9 Zn 2a 17 N 4f 2.47 .
9 Zn 2a 18 N 4f 2.47 .
9 Zn 2a 19 N 4f 4.64 .
9 Zn 2a 20 N 4f 4.64 .
10 Zn 2a 11 Fe 2b 3.76 .
10 Zn 2a 12 Fe 2b 4.48 .
10 Zn 2a 13 N 4e 3.59 .
10 Zn 2a 14 N 4e 3.59 .
10 Zn 2a 15 N 4e 2.80 .
10 Zn 2a 16 N 4e 2.80 .
10 Zn 2a 17 N 4f 4.64 .
10 Zn 2a 18 N 4f 4.64 .
10 Zn 2a 19 N 4f 2.47 .
10 Zn 2a 20 N 4f 2.47 .
11 Fe 2b 12 Fe 2b 5.70 .
11 Fe 2b 13 N 4e 2.51 .
11 Fe 2b 14 N 4e 2.51 .
11 Fe 2b 15 N 4e 3.58 .
11 Fe 2b 16 N 4e 3.58 .
11 Fe 2b 17 N 4f 5.21 .
11 Fe 2b 18 N 4f 5.21 .
11 Fe 2b 19 N 4f 1.47 .
11 Fe 2b 20 N 4f 1.47 .
12 Fe 2b 13 N 4e 3.58 .
12 Fe 2b 14 N 4e 3.58 .
12 Fe 2b 15 N 4e 2.51 .
12 Fe 2b 16 N 4e 2.51 .
12 Fe 2b 17 N 4f 1.47 .
12 Fe 2b 18 N 4f 1.47 .
12 Fe 2b 19 N 4f 5.21 .
12 Fe 2b 20 N 4f 5.21 .
13 N 4e 14 N 4e 4.30 .
13 N 4e 15 N 4e 2.39 .
13 N 4e 16 N 4e 5.06 .
13 N 4e 17 N 4f 3.77 .
13 N 4e 18 N 4f 3.77 .
13 N 4e 19 N 4f 3.40 .
13 N 4e 20 N 4f 3.40 .
14 N 4e 15 N 4e 5.06 .
14 N 4e 16 N 4e 2.39 .
14 N 4e 17 N 4f 3.77 .
14 N 4e 18 N 4f 3.77 .
14 N 4e 19 N 4f 3.40 .
14 N 4e 20 N 4f 3.40 .
15 N 4e 16 N 4e 4.30 .
15 N 4e 17 N 4f 3.40 .
15 N 4e 18 N 4f 3.40 .
15 N 4e 19 N 4f 3.77 .
15 N 4e 20 N 4f 3.77 .
16 N 4e 17 N 4f 3.40 .
16 N 4e 18 N 4f 3.40 .
16 N 4e 19 N 4f 3.77 .
16 N 4e 20 N 4f 3.77 .
17 N 4f 18 N 4f 1.68 .
17 N 4f 19 N 4f 4.63 .
17 N 4f 20 N 4f 5.16 .
18 N 4f 19 N 4f 5.16 .
18 N 4f 20 N 4f 4.63 .
19 N 4f 20 N 4f 1.68 .
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:


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-1247479
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