Material:

ZrMnN2

ID:

MMD-2994

Explore database:

Compounds with the same formula: ZrMnN2 (2 entries found)
Compounds with the same elements: Zr-Mn-N (3 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

ZrMnN2

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)

6.3831

b (Å)

4.4415

c (Å)

7.3905

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

209.523

Density (g/cm3)

5.522

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-915.1 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: ZrMnN2

2 entries found

Compounds with the same elements: Zr-Mn-N

3 entries found

Binary compounds in Zr-Mn system

7 entries found

Binary compounds in Zr-N system

17 entries found

Binary compounds in Mn-N system

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

15.96 μB/cell

Averaged magnetic moment

1.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.89 T (= 708.2 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 0.594869 0.629698 0.00 . .
2 Zr 4c 0.250000 0.405131 0.370302 0.00 . .
3 Zr 4c 0.250000 0.905131 0.129698 0.00 . .
4 Zr 4c 0.750000 0.094869 0.870302 0.00 . .
5 Mn 4c 0.750000 0.578225 0.126968 3.30 . .
6 Mn 4c 0.250000 0.421775 0.873032 3.30 . .
7 Mn 4c 0.250000 0.921775 0.626968 3.30 . .
8 Mn 4c 0.750000 0.078225 0.373032 3.30 . .
9 N 4c 0.250000 0.582457 0.621749 0.06 . .
10 N 4c 0.750000 0.417543 0.378251 0.06 . .
11 N 4c 0.750000 0.917543 0.121749 0.06 . .
12 N 4c 0.250000 0.082457 0.878251 0.06 . .
13 N 4c 0.250000 0.571818 0.121147 0.05 . .
14 N 4c 0.750000 0.428182 0.878853 0.05 . .
15 N 4c 0.750000 0.928182 0.621147 0.05 . .
16 N 4c 0.250000 0.071818 0.378853 0.05 . .
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 3.82 .
1 Zr 4c 3 Zr 4c 5.07 .
1 Zr 4c 4 Zr 4c 2.84 .
1 Zr 4c 5 Mn 4c 3.68 .
1 Zr 4c 6 Mn 4c 3.74 .
1 Zr 4c 7 Mn 4c 3.51 .
1 Zr 4c 8 Mn 4c 2.86 .
1 Zr 4c 9 N 4c 3.19 .
1 Zr 4c 10 N 4c 2.02 .
1 Zr 4c 11 N 4c 3.91 .
1 Zr 4c 12 N 4c 4.27 .
1 Zr 4c 13 N 4c 4.84 .
1 Zr 4c 14 N 4c 1.98 .
1 Zr 4c 15 N 4c 1.48 .
1 Zr 4c 16 N 4c 4.26 .
2 Zr 4c 3 Zr 4c 2.84 .
2 Zr 4c 4 Zr 4c 5.07 .
2 Zr 4c 5 Mn 4c 3.74 .
2 Zr 4c 6 Mn 4c 3.68 .
2 Zr 4c 7 Mn 4c 2.86 .
2 Zr 4c 8 Mn 4c 3.51 .
2 Zr 4c 9 N 4c 2.02 .
2 Zr 4c 10 N 4c 3.19 .
2 Zr 4c 11 N 4c 4.27 .
2 Zr 4c 12 N 4c 3.91 .
2 Zr 4c 13 N 4c 1.98 .
2 Zr 4c 14 N 4c 4.84 .
2 Zr 4c 15 N 4c 4.26 .
2 Zr 4c 16 N 4c 1.48 .
3 Zr 4c 4 Zr 4c 3.82 .
3 Zr 4c 5 Mn 4c 3.51 .
3 Zr 4c 6 Mn 4c 2.86 .
3 Zr 4c 7 Mn 4c 3.68 .
3 Zr 4c 8 Mn 4c 3.74 .
3 Zr 4c 9 N 4c 3.91 .
3 Zr 4c 10 N 4c 4.27 .
3 Zr 4c 11 N 4c 3.19 .
3 Zr 4c 12 N 4c 2.02 .
3 Zr 4c 13 N 4c 1.48 .
3 Zr 4c 14 N 4c 4.26 .
3 Zr 4c 15 N 4c 4.84 .
3 Zr 4c 16 N 4c 1.98 .
4 Zr 4c 5 Mn 4c 2.86 .
4 Zr 4c 6 Mn 4c 3.51 .
4 Zr 4c 7 Mn 4c 3.74 .
4 Zr 4c 8 Mn 4c 3.68 .
4 Zr 4c 9 N 4c 4.27 .
4 Zr 4c 10 N 4c 3.91 .
4 Zr 4c 11 N 4c 2.02 .
4 Zr 4c 12 N 4c 3.19 .
4 Zr 4c 13 N 4c 4.26 .
4 Zr 4c 14 N 4c 1.48 .
4 Zr 4c 15 N 4c 1.98 .
4 Zr 4c 16 N 4c 4.84 .
5 Mn 4c 6 Mn 4c 3.77 .
5 Mn 4c 7 Mn 4c 5.12 .
5 Mn 4c 8 Mn 4c 2.87 .
5 Mn 4c 9 N 4c 4.85 .
5 Mn 4c 10 N 4c 1.99 .
5 Mn 4c 11 N 4c 1.51 .
5 Mn 4c 12 N 4c 4.29 .
5 Mn 4c 13 N 4c 3.19 .
5 Mn 4c 14 N 4c 1.95 .
5 Mn 4c 15 N 4c 3.97 .
5 Mn 4c 16 N 4c 4.30 .
6 Mn 4c 7 Mn 4c 2.87 .
6 Mn 4c 8 Mn 4c 5.12 .
6 Mn 4c 9 N 4c 1.99 .
6 Mn 4c 10 N 4c 4.85 .
6 Mn 4c 11 N 4c 4.29 .
6 Mn 4c 12 N 4c 1.51 .
6 Mn 4c 13 N 4c 1.95 .
6 Mn 4c 14 N 4c 3.19 .
6 Mn 4c 15 N 4c 4.30 .
6 Mn 4c 16 N 4c 3.97 .
7 Mn 4c 8 Mn 4c 3.77 .
7 Mn 4c 9 N 4c 1.51 .
7 Mn 4c 10 N 4c 4.29 .
7 Mn 4c 11 N 4c 4.85 .
7 Mn 4c 12 N 4c 1.99 .
7 Mn 4c 13 N 4c 3.97 .
7 Mn 4c 14 N 4c 4.30 .
7 Mn 4c 15 N 4c 3.19 .
7 Mn 4c 16 N 4c 1.95 .
8 Mn 4c 9 N 4c 4.29 .
8 Mn 4c 10 N 4c 1.51 .
8 Mn 4c 11 N 4c 1.99 .
8 Mn 4c 12 N 4c 4.85 .
8 Mn 4c 13 N 4c 4.30 .
8 Mn 4c 14 N 4c 3.97 .
8 Mn 4c 15 N 4c 1.95 .
8 Mn 4c 16 N 4c 3.19 .
9 N 4c 10 N 4c 3.74 .
9 N 4c 11 N 4c 5.10 .
9 N 4c 12 N 4c 2.92 .
9 N 4c 13 N 4c 3.69 .
9 N 4c 14 N 4c 3.78 .
9 N 4c 15 N 4c 3.54 .
9 N 4c 16 N 4c 2.82 .
10 N 4c 11 N 4c 2.92 .
10 N 4c 12 N 4c 5.10 .
10 N 4c 13 N 4c 3.78 .
10 N 4c 14 N 4c 3.69 .
10 N 4c 15 N 4c 2.82 .
10 N 4c 16 N 4c 3.54 .
11 N 4c 12 N 4c 3.74 .
11 N 4c 13 N 4c 3.54 .
11 N 4c 14 N 4c 2.82 .
11 N 4c 15 N 4c 3.69 .
11 N 4c 16 N 4c 3.78 .
12 N 4c 13 N 4c 2.82 .
12 N 4c 14 N 4c 3.54 .
12 N 4c 15 N 4c 3.78 .
12 N 4c 16 N 4c 3.69 .
13 N 4c 14 N 4c 3.71 .
13 N 4c 15 N 4c 5.13 .
13 N 4c 16 N 4c 2.93 .
14 N 4c 15 N 4c 2.93 .
14 N 4c 16 N 4c 5.13 .
15 N 4c 16 N 4c 3.71 .
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-1247538
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