Material:

MnZnN2

ID:

MMD-2944

Explore database:

Compounds with the same formula: MnZnN2 (3 entries found)
Compounds with the same elements: Mn-Zn-N (11 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

33

Hermann-Mauguin

Pna2_1

Hall

P 2c -2n

Point group

mm2

Structure data:

Normalized formula

MnZnN2

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)

5.4403

b (Å)

6.2687

c (Å)

5.2234

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

178.137

Density (g/cm3)

5.532

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-47.3 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: MnZnN2

3 entries found

Compounds with the same elements: Mn-Zn-N

11 entries found

Binary compounds in Mn-Zn system

10 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Zn-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.92 μB/cell

Averaged magnetic moment

0.24 μB/atom

Magnetic polarization, Js = μ0Ms

0.26 T (= 206.9 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 Mn 4a 0.005582 0.572143 0.874314 0.79 . .
2 Mn 4a 0.505582 0.427857 0.125686 0.79 . .
3 Mn 4a 0.505582 0.927857 0.374314 0.79 . .
4 Mn 4a 0.005582 0.072143 0.625686 0.79 . .
5 Zn 4a 0.010193 0.587458 0.380215 0.01 . .
6 Zn 4a 0.510193 0.412542 0.619785 0.01 . .
7 Zn 4a 0.510193 0.912542 0.880215 0.01 . .
8 Zn 4a 0.010193 0.087458 0.119785 0.01 . .
9 N 4a 0.401404 0.608325 0.355387 -0.01 . .
10 N 4a 0.901404 0.391675 0.644613 -0.01 . .
11 N 4a 0.901404 0.891675 0.855387 -0.01 . .
12 N 4a 0.401404 0.108325 0.144613 -0.01 . .
13 N 4a 0.352821 0.563276 0.892102 -0.00 . .
14 N 4a 0.852821 0.436724 0.107898 -0.00 . .
15 N 4a 0.852821 0.936724 0.392102 -0.00 . .
16 N 4a 0.352821 0.063276 0.607898 -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 Mn 4a 2 Mn 4a 3.15 .
1 Mn 4a 3 Mn 4a 4.38 .
1 Mn 4a 4 Mn 4a 3.39 .
1 Mn 4a 5 Zn 4a 2.58 .
1 Mn 4a 6 Zn 4a 3.17 .
1 Mn 4a 7 Zn 4a 3.44 .
1 Mn 4a 8 Zn 4a 3.30 .
1 Mn 4a 9 N 4a 3.32 .
1 Mn 4a 10 N 4a 1.74 .
1 Mn 4a 11 N 4a 2.08 .
1 Mn 4a 12 N 4a 3.88 .
1 Mn 4a 13 N 4a 1.89 .
1 Mn 4a 14 N 4a 1.70 .
1 Mn 4a 15 N 4a 3.50 .
1 Mn 4a 16 N 4a 3.87 .
2 Mn 4a 3 Mn 4a 3.39 .
2 Mn 4a 4 Mn 4a 4.38 .
2 Mn 4a 5 Zn 4a 3.17 .
2 Mn 4a 6 Zn 4a 2.58 .
2 Mn 4a 7 Zn 4a 3.30 .
2 Mn 4a 8 Zn 4a 3.44 .
2 Mn 4a 9 N 4a 1.74 .
2 Mn 4a 10 N 4a 3.32 .
2 Mn 4a 11 N 4a 3.88 .
2 Mn 4a 12 N 4a 2.08 .
2 Mn 4a 13 N 4a 1.70 .
2 Mn 4a 14 N 4a 1.89 .
2 Mn 4a 15 N 4a 3.87 .
2 Mn 4a 16 N 4a 3.50 .
3 Mn 4a 4 Mn 4a 3.15 .
3 Mn 4a 5 Zn 4a 3.44 .
3 Mn 4a 6 Zn 4a 3.30 .
3 Mn 4a 7 Zn 4a 2.58 .
3 Mn 4a 8 Zn 4a 3.17 .
3 Mn 4a 9 N 4a 2.08 .
3 Mn 4a 10 N 4a 3.88 .
3 Mn 4a 11 N 4a 3.32 .
3 Mn 4a 12 N 4a 1.74 .
3 Mn 4a 13 N 4a 3.50 .
3 Mn 4a 14 N 4a 3.87 .
3 Mn 4a 15 N 4a 1.89 .
3 Mn 4a 16 N 4a 1.70 .
4 Mn 4a 5 Zn 4a 3.30 .
4 Mn 4a 6 Zn 4a 3.44 .
4 Mn 4a 7 Zn 4a 3.17 .
4 Mn 4a 8 Zn 4a 2.58 .
4 Mn 4a 9 N 4a 3.88 .
4 Mn 4a 10 N 4a 2.08 .
4 Mn 4a 11 N 4a 1.74 .
4 Mn 4a 12 N 4a 3.32 .
4 Mn 4a 13 N 4a 3.87 .
4 Mn 4a 14 N 4a 3.50 .
4 Mn 4a 15 N 4a 1.70 .
4 Mn 4a 16 N 4a 1.89 .
5 Zn 4a 6 Zn 4a 3.19 .
5 Zn 4a 7 Zn 4a 4.29 .
5 Zn 4a 8 Zn 4a 3.42 .
5 Zn 4a 9 N 4a 2.14 .
5 Zn 4a 10 N 4a 1.94 .
5 Zn 4a 11 N 4a 3.19 .
5 Zn 4a 12 N 4a 3.88 .
5 Zn 4a 13 N 4a 3.16 .
5 Zn 4a 14 N 4a 1.91 .
5 Zn 4a 15 N 4a 2.35 .
5 Zn 4a 16 N 4a 3.71 .
6 Zn 4a 7 Zn 4a 3.42 .
6 Zn 4a 8 Zn 4a 4.29 .
6 Zn 4a 9 N 4a 1.94 .
6 Zn 4a 10 N 4a 2.14 .
6 Zn 4a 11 N 4a 3.88 .
6 Zn 4a 12 N 4a 3.19 .
6 Zn 4a 13 N 4a 1.91 .
6 Zn 4a 14 N 4a 3.16 .
6 Zn 4a 15 N 4a 3.71 .
6 Zn 4a 16 N 4a 2.35 .
7 Zn 4a 8 Zn 4a 3.19 .
7 Zn 4a 9 N 4a 3.19 .
7 Zn 4a 10 N 4a 3.88 .
7 Zn 4a 11 N 4a 2.14 .
7 Zn 4a 12 N 4a 1.94 .
7 Zn 4a 13 N 4a 2.35 .
7 Zn 4a 14 N 4a 3.71 .
7 Zn 4a 15 N 4a 3.16 .
7 Zn 4a 16 N 4a 1.91 .
8 Zn 4a 9 N 4a 3.88 .
8 Zn 4a 10 N 4a 3.19 .
8 Zn 4a 11 N 4a 1.94 .
8 Zn 4a 12 N 4a 2.14 .
8 Zn 4a 13 N 4a 3.71 .
8 Zn 4a 14 N 4a 2.35 .
8 Zn 4a 15 N 4a 1.91 .
8 Zn 4a 16 N 4a 3.16 .
9 N 4a 10 N 4a 3.39 .
9 N 4a 11 N 4a 4.17 .
9 N 4a 12 N 4a 3.32 .
9 N 4a 13 N 4a 2.45 .
9 N 4a 14 N 4a 2.98 .
9 N 4a 15 N 4a 3.21 .
9 N 4a 16 N 4a 3.15 .
10 N 4a 11 N 4a 3.32 .
10 N 4a 12 N 4a 4.17 .
10 N 4a 13 N 4a 2.98 .
10 N 4a 14 N 4a 2.45 .
10 N 4a 15 N 4a 3.15 .
10 N 4a 16 N 4a 3.21 .
11 N 4a 12 N 4a 3.39 .
11 N 4a 13 N 4a 3.21 .
11 N 4a 14 N 4a 3.15 .
11 N 4a 15 N 4a 2.45 .
11 N 4a 16 N 4a 2.98 .
12 N 4a 13 N 4a 3.15 .
12 N 4a 14 N 4a 3.21 .
12 N 4a 15 N 4a 2.98 .
12 N 4a 16 N 4a 2.45 .
13 N 4a 14 N 4a 3.05 .
13 N 4a 15 N 4a 4.44 .
13 N 4a 16 N 4a 3.47 .
14 N 4a 15 N 4a 3.47 .
14 N 4a 16 N 4a 4.44 .
15 N 4a 16 N 4a 3.05 .
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-1245537
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