Material:

Mn(ZnN)2

ID:

MMD-3084

Explore database:

Compounds with the same formula: Mn(ZnN)2 (1 entry 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Mn(ZnN)2

The number of formula units per unit cell

4

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)

11.5717

b (Å)

3.6579

c (Å)

7.4428

α (deg.)

90.000

β (deg.)

125.052

γ (deg.)

90.000

Volume (Å3)

257.901

Density (g/cm3)

5.506

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

106.4 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: Mn(ZnN)2

1 entry 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

11.56 μB/cell

Averaged magnetic moment

0.58 μB/atom

Magnetic polarization, Js = μ0Ms

0.52 T (= 413.8 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 4i 0.134508 0.500000 0.126275 2.31 . .
2 Mn 4i 0.865492 0.500000 0.873725 2.31 . .
3 Mn 4i 0.634508 0.000000 0.126275 2.31 . .
4 Mn 4i 0.365492 0.000000 0.873725 2.31 . .
5 Zn 4i 0.326919 0.000000 0.212707 0.01 . .
6 Zn 4i 0.673081 0.000000 0.787293 0.01 . .
7 Zn 4i 0.444901 0.500000 0.654000 0.02 . .
8 Zn 4i 0.555099 0.500000 0.346000 0.02 . .
9 Zn 4i 0.826919 0.500000 0.212707 0.01 . .
10 Zn 4i 0.173081 0.500000 0.787293 0.01 . .
11 Zn 4i 0.944901 0.000000 0.654000 0.02 . .
12 Zn 4i 0.055099 0.000000 0.346000 0.02 . .
13 N 4i 0.330969 0.500000 0.330347 0.03 . .
14 N 4i 0.669031 0.500000 0.669653 0.03 . .
15 N 4i 0.501374 0.000000 0.194303 -0.03 . .
16 N 4i 0.498626 0.000000 0.805697 -0.03 . .
17 N 4i 0.830969 0.000000 0.330347 0.03 . .
18 N 4i 0.169031 0.000000 0.669653 0.03 . .
19 N 4i 0.001374 0.500000 0.194303 -0.03 . .
20 N 4i 0.998626 0.500000 0.805697 -0.03 . .
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 4i 2 Mn 4i 2.55 .
1 Mn 4i 3 Mn 4i 6.07 .
1 Mn 4i 4 Mn 4i 4.45 .
1 Mn 4i 5 Zn 4i 2.66 .
1 Mn 4i 6 Zn 4i 4.77 .
1 Mn 4i 7 Zn 4i 3.48 .
1 Mn 4i 8 Zn 4i 4.15 .
1 Mn 4i 9 Zn 4i 3.96 .
1 Mn 4i 10 Zn 4i 2.80 .
1 Mn 4i 11 Zn 4i 3.41 .
1 Mn 4i 12 Zn 4i 2.93 .
1 Mn 4i 13 N 4i 1.87 .
1 Mn 4i 14 N 4i 4.42 .
1 Mn 4i 15 N 4i 4.38 .
1 Mn 4i 16 N 4i 4.71 .
1 Mn 4i 17 N 4i 4.91 .
1 Mn 4i 18 N 4i 4.08 .
1 Mn 4i 19 N 4i 1.88 .
1 Mn 4i 20 N 4i 1.96 .
2 Mn 4i 3 Mn 4i 4.45 .
2 Mn 4i 4 Mn 4i 6.07 .
2 Mn 4i 5 Zn 4i 4.77 .
2 Mn 4i 6 Zn 4i 2.66 .
2 Mn 4i 7 Zn 4i 4.15 .
2 Mn 4i 8 Zn 4i 3.48 .
2 Mn 4i 9 Zn 4i 2.80 .
2 Mn 4i 10 Zn 4i 3.96 .
2 Mn 4i 11 Zn 4i 2.93 .
2 Mn 4i 12 Zn 4i 3.41 .
2 Mn 4i 13 N 4i 4.42 .
2 Mn 4i 14 N 4i 1.87 .
2 Mn 4i 15 N 4i 4.71 .
2 Mn 4i 16 N 4i 4.38 .
2 Mn 4i 17 N 4i 4.08 .
2 Mn 4i 18 N 4i 4.91 .
2 Mn 4i 19 N 4i 1.96 .
2 Mn 4i 20 N 4i 1.88 .
3 Mn 4i 4 Mn 4i 2.55 .
3 Mn 4i 5 Zn 4i 3.96 .
3 Mn 4i 6 Zn 4i 2.80 .
3 Mn 4i 7 Zn 4i 3.41 .
3 Mn 4i 8 Zn 4i 2.93 .
3 Mn 4i 9 Zn 4i 2.66 .
3 Mn 4i 10 Zn 4i 4.77 .
3 Mn 4i 11 Zn 4i 3.48 .
3 Mn 4i 12 Zn 4i 4.15 .
3 Mn 4i 13 N 4i 4.91 .
3 Mn 4i 14 N 4i 4.08 .
3 Mn 4i 15 N 4i 1.88 .
3 Mn 4i 16 N 4i 1.96 .
3 Mn 4i 17 N 4i 1.87 .
3 Mn 4i 18 N 4i 4.42 .
3 Mn 4i 19 N 4i 4.38 .
3 Mn 4i 20 N 4i 4.71 .
4 Mn 4i 5 Zn 4i 2.80 .
4 Mn 4i 6 Zn 4i 3.96 .
4 Mn 4i 7 Zn 4i 2.93 .
4 Mn 4i 8 Zn 4i 3.41 .
4 Mn 4i 9 Zn 4i 4.77 .
4 Mn 4i 10 Zn 4i 2.66 .
4 Mn 4i 11 Zn 4i 4.15 .
4 Mn 4i 12 Zn 4i 3.48 .
4 Mn 4i 13 N 4i 4.08 .
4 Mn 4i 14 N 4i 4.91 .
4 Mn 4i 15 N 4i 1.96 .
4 Mn 4i 16 N 4i 1.88 .
4 Mn 4i 17 N 4i 4.42 .
4 Mn 4i 18 N 4i 1.87 .
4 Mn 4i 19 N 4i 4.71 .
4 Mn 4i 20 N 4i 4.38 .
5 Zn 4i 6 Zn 4i 3.83 .
5 Zn 4i 7 Zn 4i 3.29 .
5 Zn 4i 8 Zn 4i 2.88 .
5 Zn 4i 9 Zn 4i 6.07 .
5 Zn 4i 10 Zn 4i 3.17 .
5 Zn 4i 11 Zn 4i 3.96 .
5 Zn 4i 12 Zn 4i 3.80 .
5 Zn 4i 13 N 4i 2.02 .
5 Zn 4i 14 N 4i 3.89 .
5 Zn 4i 15 N 4i 2.10 .
5 Zn 4i 16 N 4i 3.65 .
5 Zn 4i 17 N 4i 5.38 .
5 Zn 4i 18 N 4i 3.35 .
5 Zn 4i 19 N 4i 4.12 .
5 Zn 4i 20 N 4i 3.71 .
6 Zn 4i 7 Zn 4i 2.88 .
6 Zn 4i 8 Zn 4i 3.29 .
6 Zn 4i 9 Zn 4i 3.17 .
6 Zn 4i 10 Zn 4i 6.07 .
6 Zn 4i 11 Zn 4i 3.80 .
6 Zn 4i 12 Zn 4i 3.96 .
6 Zn 4i 13 N 4i 3.89 .
6 Zn 4i 14 N 4i 2.02 .
6 Zn 4i 15 N 4i 3.65 .
6 Zn 4i 16 N 4i 2.10 .
6 Zn 4i 17 N 4i 3.35 .
6 Zn 4i 18 N 4i 5.38 .
6 Zn 4i 19 N 4i 3.71 .
6 Zn 4i 20 N 4i 4.12 .
7 Zn 4i 8 Zn 4i 3.20 .
7 Zn 4i 9 Zn 4i 3.96 .
7 Zn 4i 10 Zn 4i 3.80 .
7 Zn 4i 11 Zn 4i 6.07 .
7 Zn 4i 12 Zn 4i 4.13 .
7 Zn 4i 13 N 4i 1.97 .
7 Zn 4i 14 N 4i 2.53 .
7 Zn 4i 15 N 4i 4.11 .
7 Zn 4i 16 N 4i 2.05 .
7 Zn 4i 17 N 4i 4.78 .
7 Zn 4i 18 N 4i 3.74 .
7 Zn 4i 19 N 4i 4.23 .
7 Zn 4i 20 N 4i 5.39 .
8 Zn 4i 9 Zn 4i 3.80 .
8 Zn 4i 10 Zn 4i 3.96 .
8 Zn 4i 11 Zn 4i 4.13 .
8 Zn 4i 12 Zn 4i 6.07 .
8 Zn 4i 13 N 4i 2.53 .
8 Zn 4i 14 N 4i 1.97 .
8 Zn 4i 15 N 4i 2.05 .
8 Zn 4i 16 N 4i 4.11 .
8 Zn 4i 17 N 4i 3.74 .
8 Zn 4i 18 N 4i 4.78 .
8 Zn 4i 19 N 4i 5.39 .
8 Zn 4i 20 N 4i 4.23 .
9 Zn 4i 10 Zn 4i 3.83 .
9 Zn 4i 11 Zn 4i 3.29 .
9 Zn 4i 12 Zn 4i 2.88 .
9 Zn 4i 13 N 4i 5.38 .
9 Zn 4i 14 N 4i 3.35 .
9 Zn 4i 15 N 4i 4.12 .
9 Zn 4i 16 N 4i 3.71 .
9 Zn 4i 17 N 4i 2.02 .
9 Zn 4i 18 N 4i 3.89 .
9 Zn 4i 19 N 4i 2.10 .
9 Zn 4i 20 N 4i 3.65 .
10 Zn 4i 11 Zn 4i 2.88 .
10 Zn 4i 12 Zn 4i 3.29 .
10 Zn 4i 13 N 4i 3.35 .
10 Zn 4i 14 N 4i 5.38 .
10 Zn 4i 15 N 4i 3.71 .
10 Zn 4i 16 N 4i 4.12 .
10 Zn 4i 17 N 4i 3.89 .
10 Zn 4i 18 N 4i 2.02 .
10 Zn 4i 19 N 4i 3.65 .
10 Zn 4i 20 N 4i 2.10 .
11 Zn 4i 12 Zn 4i 3.20 .
11 Zn 4i 13 N 4i 4.78 .
11 Zn 4i 14 N 4i 3.74 .
11 Zn 4i 15 N 4i 4.23 .
11 Zn 4i 16 N 4i 5.39 .
11 Zn 4i 17 N 4i 1.97 .
11 Zn 4i 18 N 4i 2.53 .
11 Zn 4i 19 N 4i 4.11 .
11 Zn 4i 20 N 4i 2.05 .
12 Zn 4i 13 N 4i 3.74 .
12 Zn 4i 14 N 4i 4.78 .
12 Zn 4i 15 N 4i 5.39 .
12 Zn 4i 16 N 4i 4.23 .
12 Zn 4i 17 N 4i 2.53 .
12 Zn 4i 18 N 4i 1.97 .
12 Zn 4i 19 N 4i 2.05 .
12 Zn 4i 20 N 4i 4.11 .
13 N 4i 14 N 4i 3.21 .
13 N 4i 15 N 4i 3.25 .
13 N 4i 16 N 4i 3.43 .
13 N 4i 17 N 4i 6.07 .
13 N 4i 18 N 4i 4.32 .
13 N 4i 19 N 4i 3.34 .
13 N 4i 20 N 4i 3.58 .
14 N 4i 15 N 4i 3.43 .
14 N 4i 16 N 4i 3.25 .
14 N 4i 17 N 4i 4.32 .
14 N 4i 18 N 4i 6.07 .
14 N 4i 19 N 4i 3.58 .
14 N 4i 20 N 4i 3.34 .
15 N 4i 16 N 4i 2.87 .
15 N 4i 17 N 4i 3.34 .
15 N 4i 18 N 4i 3.58 .
15 N 4i 19 N 4i 6.07 .
15 N 4i 20 N 4i 5.12 .
16 N 4i 17 N 4i 3.58 .
16 N 4i 18 N 4i 3.34 .
16 N 4i 19 N 4i 5.12 .
16 N 4i 20 N 4i 6.07 .
17 N 4i 18 N 4i 3.21 .
17 N 4i 19 N 4i 3.25 .
17 N 4i 20 N 4i 3.43 .
18 N 4i 19 N 4i 3.43 .
18 N 4i 20 N 4i 3.25 .
19 N 4i 20 N 4i 2.87 .
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: mvc-13664
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