Material:

Zr(MnN)4

ID:

MMD-2978

Explore database:

Compounds with the same formula: Zr(MnN)4 (1 entry 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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Zr(MnN)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)

5.1619

b (Å)

5.5742

c (Å)

7.3517

α (deg.)

80.481

β (deg.)

87.159

γ (deg.)

67.839

Volume (Å3)

193.192

Density (g/cm3)

6.309

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-447.2 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(MnN)4

1 entry 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

14.68 μB/cell

Averaged magnetic moment

0.82 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 2i 0.748242 0.441364 0.171864 -0.04 . .
2 Zr 2i 0.251758 0.558636 0.828136 -0.04 . .
3 Mn 2i 0.715552 0.082057 0.755810 1.01 . .
4 Mn 2i 0.284448 0.917943 0.244190 1.01 . .
5 Mn 2i 0.766830 0.918696 0.059830 1.05 . .
6 Mn 2i 0.233170 0.081304 0.940170 1.05 . .
7 Mn 2i 0.750644 0.945468 0.415640 1.85 . .
8 Mn 2i 0.249356 0.054532 0.584360 1.85 . .
9 Mn 2i 0.251817 0.493134 0.401470 2.53 . .
10 Mn 2i 0.748183 0.506866 0.598530 2.53 . .
11 N 2i 0.005355 0.724087 0.413703 0.01 . .
12 N 2i 0.994645 0.275913 0.586297 0.01 . .
13 N 2i 0.961700 0.235670 0.975598 -0.02 . .
14 N 2i 0.038300 0.764330 0.024402 -0.02 . .
15 N 2i 0.496633 0.695921 0.205820 -0.03 . .
16 N 2i 0.503367 0.304079 0.794180 -0.03 . .
17 N 2i 0.534600 0.745841 0.613193 -0.04 . .
18 N 2i 0.465400 0.254159 0.386807 -0.04 . .
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 3.49 .
1 Zr 2i 3 Mn 2i 3.97 .
1 Zr 2i 4 Mn 2i 2.94 .
1 Zr 2i 5 Mn 2i 2.69 .
1 Zr 2i 6 Mn 2i 3.18 .
1 Zr 2i 7 Mn 2i 3.03 .
1 Zr 2i 8 Mn 2i 3.87 .
1 Zr 2i 9 Mn 2i 2.95 .
1 Zr 2i 10 Mn 2i 3.22 .
1 Zr 2i 11 N 2i 3.19 .
1 Zr 2i 12 N 2i 3.21 .
1 Zr 2i 13 N 2i 2.01 .
1 Zr 2i 14 N 2i 2.81 .
1 Zr 2i 15 N 2i 1.57 .
1 Zr 2i 16 N 2i 3.42 .
1 Zr 2i 17 N 2i 3.83 .
1 Zr 2i 18 N 2i 2.47 .
2 Zr 2i 3 Mn 2i 2.94 .
2 Zr 2i 4 Mn 2i 3.97 .
2 Zr 2i 5 Mn 2i 3.18 .
2 Zr 2i 6 Mn 2i 2.69 .
2 Zr 2i 7 Mn 2i 3.87 .
2 Zr 2i 8 Mn 2i 3.03 .
2 Zr 2i 9 Mn 2i 3.22 .
2 Zr 2i 10 Mn 2i 2.95 .
2 Zr 2i 11 N 2i 3.21 .
2 Zr 2i 12 N 2i 3.19 .
2 Zr 2i 13 N 2i 2.81 .
2 Zr 2i 14 N 2i 2.01 .
2 Zr 2i 15 N 2i 3.42 .
2 Zr 2i 16 N 2i 1.57 .
2 Zr 2i 17 N 2i 2.47 .
2 Zr 2i 18 N 2i 3.83 .
3 Mn 2i 4 Mn 2i 4.28 .
3 Mn 2i 5 Mn 2i 2.26 .
3 Mn 2i 6 Mn 2i 2.78 .
3 Mn 2i 7 Mn 2i 2.71 .
3 Mn 2i 8 Mn 2i 2.84 .
3 Mn 2i 9 Mn 2i 3.50 .
3 Mn 2i 10 Mn 2i 2.52 .
3 Mn 2i 11 N 2i 3.40 .
3 Mn 2i 12 N 2i 2.31 .
3 Mn 2i 13 N 2i 2.54 .
3 Mn 2i 14 N 2i 2.60 .
3 Mn 2i 15 N 2i 4.00 .
3 Mn 2i 16 N 2i 1.37 .
3 Mn 2i 17 N 2i 2.75 .
3 Mn 2i 18 N 2i 2.92 .
4 Mn 2i 5 Mn 2i 2.78 .
4 Mn 2i 6 Mn 2i 2.26 .
4 Mn 2i 7 Mn 2i 2.84 .
4 Mn 2i 8 Mn 2i 2.71 .
4 Mn 2i 9 Mn 2i 2.52 .
4 Mn 2i 10 Mn 2i 3.50 .
4 Mn 2i 11 N 2i 2.31 .
4 Mn 2i 12 N 2i 3.40 .
4 Mn 2i 13 N 2i 2.60 .
4 Mn 2i 14 N 2i 2.54 .
4 Mn 2i 15 N 2i 1.37 .
4 Mn 2i 16 N 2i 4.00 .
4 Mn 2i 17 N 2i 2.92 .
4 Mn 2i 18 N 2i 2.75 .
5 Mn 2i 6 Mn 2i 2.70 .
5 Mn 2i 7 Mn 2i 2.64 .
5 Mn 2i 8 Mn 2i 4.30 .
5 Mn 2i 9 Mn 2i 3.52 .
5 Mn 2i 10 Mn 2i 4.25 .
5 Mn 2i 11 N 2i 2.80 .
5 Mn 2i 12 N 2i 4.07 .
5 Mn 2i 13 N 2i 2.33 .
5 Mn 2i 14 N 2i 1.38 .
5 Mn 2i 15 N 2i 2.31 .
5 Mn 2i 16 N 2i 2.64 .
5 Mn 2i 17 N 2i 3.93 .
5 Mn 2i 18 N 2i 3.26 .
6 Mn 2i 7 Mn 2i 4.30 .
6 Mn 2i 8 Mn 2i 2.64 .
6 Mn 2i 9 Mn 2i 4.25 .
6 Mn 2i 10 Mn 2i 3.52 .
6 Mn 2i 11 N 2i 4.07 .
6 Mn 2i 12 N 2i 2.80 .
6 Mn 2i 13 N 2i 1.38 .
6 Mn 2i 14 N 2i 2.33 .
6 Mn 2i 15 N 2i 2.64 .
6 Mn 2i 16 N 2i 2.31 .
6 Mn 2i 17 N 2i 3.26 .
6 Mn 2i 18 N 2i 3.93 .
7 Mn 2i 8 Mn 2i 2.71 .
7 Mn 2i 9 Mn 2i 2.86 .
7 Mn 2i 10 Mn 2i 2.59 .
7 Mn 2i 11 N 2i 1.43 .
7 Mn 2i 12 N 2i 3.04 .
7 Mn 2i 13 N 2i 3.68 .
7 Mn 2i 14 N 2i 3.30 .
7 Mn 2i 15 N 2i 2.88 .
7 Mn 2i 16 N 2i 3.60 .
7 Mn 2i 17 N 2i 2.20 .
7 Mn 2i 18 N 2i 1.78 .
8 Mn 2i 9 Mn 2i 2.59 .
8 Mn 2i 10 Mn 2i 2.86 .
8 Mn 2i 11 N 2i 3.04 .
8 Mn 2i 12 N 2i 1.43 .
8 Mn 2i 13 N 2i 3.30 .
8 Mn 2i 14 N 2i 3.68 .
8 Mn 2i 15 N 2i 3.60 .
8 Mn 2i 16 N 2i 2.88 .
8 Mn 2i 17 N 2i 1.78 .
8 Mn 2i 18 N 2i 2.20 .
9 Mn 2i 10 Mn 2i 2.89 .
9 Mn 2i 11 N 2i 1.44 .
9 Mn 2i 12 N 2i 2.36 .
9 Mn 2i 13 N 2i 4.20 .
9 Mn 2i 14 N 2i 2.97 .
9 Mn 2i 15 N 2i 2.30 .
9 Mn 2i 16 N 2i 3.08 .
9 Mn 2i 17 N 2i 3.01 .
9 Mn 2i 18 N 2i 1.39 .
10 Mn 2i 11 N 2i 2.36 .
10 Mn 2i 12 N 2i 1.44 .
10 Mn 2i 13 N 2i 2.97 .
10 Mn 2i 14 N 2i 4.20 .
10 Mn 2i 15 N 2i 3.08 .
10 Mn 2i 16 N 2i 2.30 .
10 Mn 2i 17 N 2i 1.39 .
10 Mn 2i 18 N 2i 3.01 .
11 N 2i 12 N 2i 2.63 .
11 N 2i 13 N 2i 3.89 .
11 N 2i 14 N 2i 2.84 .
11 N 2i 15 N 2i 2.86 .
11 N 2i 16 N 2i 3.73 .
11 N 2i 17 N 2i 2.75 .
11 N 2i 18 N 2i 2.82 .
12 N 2i 13 N 2i 2.84 .
12 N 2i 14 N 2i 3.89 .
12 N 2i 15 N 2i 3.73 .
12 N 2i 16 N 2i 2.86 .
12 N 2i 17 N 2i 2.82 .
12 N 2i 18 N 2i 2.75 .
13 N 2i 14 N 2i 2.47 .
13 N 2i 15 N 2i 3.41 .
13 N 2i 16 N 2i 2.64 .
13 N 2i 17 N 2i 3.66 .
13 N 2i 18 N 2i 3.85 .
14 N 2i 15 N 2i 2.64 .
14 N 2i 16 N 2i 3.41 .
14 N 2i 17 N 2i 3.85 .
14 N 2i 18 N 2i 3.66 .
15 N 2i 16 N 2i 4.01 .
15 N 2i 17 N 2i 3.08 .
15 N 2i 18 N 2i 2.66 .
16 N 2i 17 N 2i 2.66 .
16 N 2i 18 N 2i 3.08 .
17 N 2i 18 N 2i 2.94 .
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-1246691
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