Material:

ZrMnN2

ID:

MMD-2946

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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

ZrMnN2

The number of formula units per unit cell

3

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

3.1610

b (Å)

3.1610

c (Å)

13.8483

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

119.832

Density (g/cm3)

7.241

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-882.4 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

3.17 μB/cell

Averaged magnetic moment

0.26 μB/atom

Magnetic polarization, Js = μ0Ms

0.31 T (= 246.7 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 3b 0.000000 0.000000 0.500000 -0.06 . .
2 Zr 3b 0.666667 0.333333 0.833333 -0.06 . .
3 Zr 3b 0.333333 0.666667 0.166667 -0.06 . .
4 Mn 3a 0.333333 0.666667 0.666667 1.11 . .
5 Mn 3a 0.000000 0.000000 0.000000 1.11 . .
6 Mn 3a 0.666667 0.333333 0.333333 1.11 . .
7 N 6c 0.666667 0.333333 0.592762 -0.01 . .
8 N 6c 0.333333 0.666667 0.407238 -0.01 . .
9 N 6c 0.333333 0.666667 0.926096 -0.01 . .
10 N 6c 0.000000 0.000000 0.740571 -0.01 . .
11 N 6c 0.000000 0.000000 0.259429 -0.01 . .
12 N 6c 0.666667 0.333333 0.073904 -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 3b 2 Zr 3b 4.96 .
1 Zr 3b 3 Zr 3b 4.96 .
1 Zr 3b 4 Mn 3a 2.94 .
1 Zr 3b 5 Mn 3a 6.92 .
1 Zr 3b 6 Mn 3a 2.94 .
1 Zr 3b 7 N 6c 2.23 .
1 Zr 3b 8 N 6c 2.23 .
1 Zr 3b 9 N 6c 6.18 .
1 Zr 3b 10 N 6c 3.33 .
1 Zr 3b 11 N 6c 3.33 .
1 Zr 3b 12 N 6c 6.18 .
2 Zr 3b 3 Zr 3b 4.96 .
2 Zr 3b 4 Mn 3a 2.94 .
2 Zr 3b 5 Mn 3a 2.94 .
2 Zr 3b 6 Mn 3a 6.92 .
2 Zr 3b 7 N 6c 3.33 .
2 Zr 3b 8 N 6c 6.18 .
2 Zr 3b 9 N 6c 2.23 .
2 Zr 3b 10 N 6c 2.23 .
2 Zr 3b 11 N 6c 6.18 .
2 Zr 3b 12 N 6c 3.33 .
3 Zr 3b 4 Mn 3a 6.92 .
3 Zr 3b 5 Mn 3a 2.94 .
3 Zr 3b 6 Mn 3a 2.94 .
3 Zr 3b 7 N 6c 6.18 .
3 Zr 3b 8 N 6c 3.33 .
3 Zr 3b 9 N 6c 3.33 .
3 Zr 3b 10 N 6c 6.18 .
3 Zr 3b 11 N 6c 2.23 .
3 Zr 3b 12 N 6c 2.23 .
4 Mn 3a 5 Mn 3a 4.96 .
4 Mn 3a 6 Mn 3a 4.96 .
4 Mn 3a 7 N 6c 2.09 .
4 Mn 3a 8 N 6c 3.59 .
4 Mn 3a 9 N 6c 3.59 .
4 Mn 3a 10 N 6c 2.09 .
4 Mn 3a 11 N 6c 5.93 .
4 Mn 3a 12 N 6c 5.93 .
5 Mn 3a 6 Mn 3a 4.96 .
5 Mn 3a 7 N 6c 5.93 .
5 Mn 3a 8 N 6c 5.93 .
5 Mn 3a 9 N 6c 2.09 .
5 Mn 3a 10 N 6c 3.59 .
5 Mn 3a 11 N 6c 3.59 .
5 Mn 3a 12 N 6c 2.09 .
6 Mn 3a 7 N 6c 3.59 .
6 Mn 3a 8 N 6c 2.09 .
6 Mn 3a 9 N 6c 5.93 .
6 Mn 3a 10 N 6c 5.93 .
6 Mn 3a 11 N 6c 2.09 .
6 Mn 3a 12 N 6c 3.59 .
7 N 6c 8 N 6c 3.15 .
7 N 6c 9 N 6c 4.96 .
7 N 6c 10 N 6c 2.74 .
7 N 6c 11 N 6c 4.96 .
7 N 6c 12 N 6c 6.66 .
8 N 6c 9 N 6c 6.66 .
8 N 6c 10 N 6c 4.96 .
8 N 6c 11 N 6c 2.74 .
8 N 6c 12 N 6c 4.96 .
9 N 6c 10 N 6c 3.15 .
9 N 6c 11 N 6c 4.96 .
9 N 6c 12 N 6c 2.74 .
10 N 6c 11 N 6c 6.66 .
10 N 6c 12 N 6c 4.96 .
11 N 6c 12 N 6c 3.15 .
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-1245560
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