Material:

MnZn2N3

ID:

MMD-2805

Explore database:

Compounds with the same formula: MnZn2N3 (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

orthorhombic

Space group number

36

Hermann-Mauguin

Cmc2_1

Hall

C 2c -2

Point group

mm2

Structure data:

Normalized formula

MnZn2N3

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

9.5721

b (Å)

5.5467

c (Å)

5.2409

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

278.259

Density (g/cm3)

5.437

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-25.4 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: MnZn2N3

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

7.61 μB/cell

Averaged magnetic moment

0.32 μB/atom

Magnetic polarization, Js = μ0Ms

0.32 T (= 254.6 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 0.335698 0.500000 0.461332 1.46 . .
2 Mn 4a 0.664302 0.500000 0.961332 1.46 . .
3 Mn 4a 0.835698 0.000000 0.461332 1.46 . .
4 Mn 4a 0.164302 0.000000 0.961332 1.46 . .
5 Zn 8b 0.167058 0.664661 0.973097 0.02 . .
6 Zn 8b 0.167058 0.335339 0.973097 0.02 . .
7 Zn 8b 0.832942 0.335339 0.473097 0.02 . .
8 Zn 8b 0.832942 0.664661 0.473097 0.02 . .
9 Zn 8b 0.667058 0.164661 0.973097 0.02 . .
10 Zn 8b 0.667058 0.835339 0.973097 0.02 . .
11 Zn 8b 0.332942 0.835339 0.473097 0.02 . .
12 Zn 8b 0.332942 0.164661 0.473097 0.02 . .
13 N 8b 0.182790 0.651951 0.361304 0.02 . .
14 N 8b 0.182790 0.348049 0.361304 0.02 . .
15 N 8b 0.817210 0.348049 0.861304 0.02 . .
16 N 8b 0.817210 0.651951 0.861304 0.02 . .
17 N 8b 0.361579 0.500000 0.814247 -0.04 . .
18 N 8b 0.638421 0.500000 0.314247 -0.04 . .
19 N 8b 0.682790 0.151951 0.361304 0.02 . .
20 N 8b 0.682790 0.848049 0.361304 0.02 . .
21 N 4a 0.317210 0.848049 0.861304 0.02 . .
22 N 4a 0.317210 0.151951 0.861304 0.02 . .
23 N 4a 0.861579 0.000000 0.814247 -0.04 . .
24 N 4a 0.138421 0.000000 0.314247 -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 Mn 4a 2 Mn 4a 4.09 .
1 Mn 4a 3 Mn 4a 5.53 .
1 Mn 4a 4 Mn 4a 4.15 .
1 Mn 4a 5 Zn 8b 3.16 .
1 Mn 4a 6 Zn 8b 3.16 .
1 Mn 4a 7 Zn 8b 4.85 .
1 Mn 4a 8 Zn 8b 4.85 .
1 Mn 4a 9 Zn 8b 4.48 .
1 Mn 4a 10 Zn 8b 4.48 .
1 Mn 4a 11 Zn 8b 1.86 .
1 Mn 4a 12 Zn 8b 1.86 .
1 Mn 4a 13 N 8b 1.77 .
1 Mn 4a 14 N 8b 1.77 .
1 Mn 4a 15 N 8b 5.13 .
1 Mn 4a 16 N 8b 5.13 .
1 Mn 4a 17 N 8b 1.87 .
1 Mn 4a 18 N 8b 3.00 .
1 Mn 4a 19 N 8b 3.88 .
1 Mn 4a 20 N 8b 3.88 .
1 Mn 4a 21 N 4a 2.86 .
1 Mn 4a 22 N 4a 2.86 .
1 Mn 4a 23 N 4a 5.63 .
1 Mn 4a 24 N 4a 3.44 .
2 Mn 4a 3 Mn 4a 4.15 .
2 Mn 4a 4 Mn 4a 5.53 .
2 Mn 4a 5 Zn 8b 4.85 .
2 Mn 4a 6 Zn 8b 4.85 .
2 Mn 4a 7 Zn 8b 3.16 .
2 Mn 4a 8 Zn 8b 3.16 .
2 Mn 4a 9 Zn 8b 1.86 .
2 Mn 4a 10 Zn 8b 1.86 .
2 Mn 4a 11 Zn 8b 4.48 .
2 Mn 4a 12 Zn 8b 4.48 .
2 Mn 4a 13 N 8b 5.13 .
2 Mn 4a 14 N 8b 5.13 .
2 Mn 4a 15 N 8b 1.77 .
2 Mn 4a 16 N 8b 1.77 .
2 Mn 4a 17 N 8b 3.00 .
2 Mn 4a 18 N 8b 1.87 .
2 Mn 4a 19 N 8b 2.86 .
2 Mn 4a 20 N 8b 2.86 .
2 Mn 4a 21 N 4a 3.88 .
2 Mn 4a 22 N 4a 3.88 .
2 Mn 4a 23 N 4a 3.44 .
2 Mn 4a 24 N 4a 5.63 .
3 Mn 4a 4 Mn 4a 4.09 .
3 Mn 4a 5 Zn 8b 4.48 .
3 Mn 4a 6 Zn 8b 4.48 .
3 Mn 4a 7 Zn 8b 1.86 .
3 Mn 4a 8 Zn 8b 1.86 .
3 Mn 4a 9 Zn 8b 3.16 .
3 Mn 4a 10 Zn 8b 3.16 .
3 Mn 4a 11 Zn 8b 4.85 .
3 Mn 4a 12 Zn 8b 4.85 .
3 Mn 4a 13 N 8b 3.88 .
3 Mn 4a 14 N 8b 3.88 .
3 Mn 4a 15 N 8b 2.86 .
3 Mn 4a 16 N 8b 2.86 .
3 Mn 4a 17 N 8b 5.63 .
3 Mn 4a 18 N 8b 3.44 .
3 Mn 4a 19 N 8b 1.77 .
3 Mn 4a 20 N 8b 1.77 .
3 Mn 4a 21 N 4a 5.13 .
3 Mn 4a 22 N 4a 5.13 .
3 Mn 4a 23 N 4a 1.87 .
3 Mn 4a 24 N 4a 3.00 .
4 Mn 4a 5 Zn 8b 1.86 .
4 Mn 4a 6 Zn 8b 1.86 .
4 Mn 4a 7 Zn 8b 4.48 .
4 Mn 4a 8 Zn 8b 4.48 .
4 Mn 4a 9 Zn 8b 4.85 .
4 Mn 4a 10 Zn 8b 4.85 .
4 Mn 4a 11 Zn 8b 3.16 .
4 Mn 4a 12 Zn 8b 3.16 .
4 Mn 4a 13 N 8b 2.86 .
4 Mn 4a 14 N 8b 2.86 .
4 Mn 4a 15 N 8b 3.88 .
4 Mn 4a 16 N 8b 3.88 .
4 Mn 4a 17 N 8b 3.44 .
4 Mn 4a 18 N 8b 5.63 .
4 Mn 4a 19 N 8b 5.13 .
4 Mn 4a 20 N 8b 5.13 .
4 Mn 4a 21 N 4a 1.77 .
4 Mn 4a 22 N 4a 1.77 .
4 Mn 4a 23 N 4a 3.00 .
4 Mn 4a 24 N 4a 1.87 .
5 Zn 8b 6 Zn 8b 1.83 .
5 Zn 8b 7 Zn 8b 4.52 .
5 Zn 8b 8 Zn 8b 4.13 .
5 Zn 8b 9 Zn 8b 5.53 .
5 Zn 8b 10 Zn 8b 4.88 .
5 Zn 8b 11 Zn 8b 3.21 .
5 Zn 8b 12 Zn 8b 4.13 .
5 Zn 8b 13 N 8b 2.04 .
5 Zn 8b 14 N 8b 2.69 .
5 Zn 8b 15 N 8b 3.83 .
5 Zn 8b 16 N 8b 3.40 .
5 Zn 8b 17 N 8b 2.23 .
5 Zn 8b 18 N 8b 4.94 .
5 Zn 8b 19 N 8b 5.74 .
5 Zn 8b 20 N 8b 5.16 .
5 Zn 8b 21 N 4a 1.86 .
5 Zn 8b 22 N 4a 3.12 .
5 Zn 8b 23 N 4a 3.56 .
5 Zn 8b 24 N 4a 2.59 .
6 Zn 8b 7 Zn 8b 4.13 .
6 Zn 8b 8 Zn 8b 4.52 .
6 Zn 8b 9 Zn 8b 4.88 .
6 Zn 8b 10 Zn 8b 5.53 .
6 Zn 8b 11 Zn 8b 4.13 .
6 Zn 8b 12 Zn 8b 3.21 .
6 Zn 8b 13 N 8b 2.69 .
6 Zn 8b 14 N 8b 2.04 .
6 Zn 8b 15 N 8b 3.40 .
6 Zn 8b 16 N 8b 3.83 .
6 Zn 8b 17 N 8b 2.23 .
6 Zn 8b 18 N 8b 4.94 .
6 Zn 8b 19 N 8b 5.16 .
6 Zn 8b 20 N 8b 5.74 .
6 Zn 8b 21 N 4a 3.12 .
6 Zn 8b 22 N 4a 1.86 .
6 Zn 8b 23 N 4a 3.56 .
6 Zn 8b 24 N 4a 2.59 .
7 Zn 8b 8 Zn 8b 1.83 .
7 Zn 8b 9 Zn 8b 3.21 .
7 Zn 8b 10 Zn 8b 4.13 .
7 Zn 8b 11 Zn 8b 5.53 .
7 Zn 8b 12 Zn 8b 4.88 .
7 Zn 8b 13 N 8b 3.83 .
7 Zn 8b 14 N 8b 3.40 .
7 Zn 8b 15 N 8b 2.04 .
7 Zn 8b 16 N 8b 2.69 .
7 Zn 8b 17 N 8b 4.94 .
7 Zn 8b 18 N 8b 2.23 .
7 Zn 8b 19 N 8b 1.86 .
7 Zn 8b 20 N 8b 3.12 .
7 Zn 8b 21 N 4a 5.74 .
7 Zn 8b 22 N 4a 5.16 .
7 Zn 8b 23 N 4a 2.59 .
7 Zn 8b 24 N 4a 3.56 .
8 Zn 8b 9 Zn 8b 4.13 .
8 Zn 8b 10 Zn 8b 3.21 .
8 Zn 8b 11 Zn 8b 4.88 .
8 Zn 8b 12 Zn 8b 5.53 .
8 Zn 8b 13 N 8b 3.40 .
8 Zn 8b 14 N 8b 3.83 .
8 Zn 8b 15 N 8b 2.69 .
8 Zn 8b 16 N 8b 2.04 .
8 Zn 8b 17 N 8b 4.94 .
8 Zn 8b 18 N 8b 2.23 .
8 Zn 8b 19 N 8b 3.12 .
8 Zn 8b 20 N 8b 1.86 .
8 Zn 8b 21 N 4a 5.16 .
8 Zn 8b 22 N 4a 5.74 .
8 Zn 8b 23 N 4a 2.59 .
8 Zn 8b 24 N 4a 3.56 .
9 Zn 8b 10 Zn 8b 1.83 .
9 Zn 8b 11 Zn 8b 4.52 .
9 Zn 8b 12 Zn 8b 4.13 .
9 Zn 8b 13 N 8b 5.74 .
9 Zn 8b 14 N 8b 5.16 .
9 Zn 8b 15 N 8b 1.86 .
9 Zn 8b 16 N 8b 3.12 .
9 Zn 8b 17 N 8b 3.56 .
9 Zn 8b 18 N 8b 2.59 .
9 Zn 8b 19 N 8b 2.04 .
9 Zn 8b 20 N 8b 2.69 .
9 Zn 8b 21 N 4a 3.83 .
9 Zn 8b 22 N 4a 3.40 .
9 Zn 8b 23 N 4a 2.23 .
9 Zn 8b 24 N 4a 4.94 .
10 Zn 8b 11 Zn 8b 4.13 .
10 Zn 8b 12 Zn 8b 4.52 .
10 Zn 8b 13 N 8b 5.16 .
10 Zn 8b 14 N 8b 5.74 .
10 Zn 8b 15 N 8b 3.12 .
10 Zn 8b 16 N 8b 1.86 .
10 Zn 8b 17 N 8b 3.56 .
10 Zn 8b 18 N 8b 2.59 .
10 Zn 8b 19 N 8b 2.69 .
10 Zn 8b 20 N 8b 2.04 .
10 Zn 8b 21 N 4a 3.40 .
10 Zn 8b 22 N 4a 3.83 .
10 Zn 8b 23 N 4a 2.23 .
10 Zn 8b 24 N 4a 4.94 .
11 Zn 8b 12 Zn 8b 1.83 .
11 Zn 8b 13 N 8b 1.86 .
11 Zn 8b 14 N 8b 3.12 .
11 Zn 8b 15 N 8b 5.74 .
11 Zn 8b 16 N 8b 5.16 .
11 Zn 8b 17 N 8b 2.59 .
11 Zn 8b 18 N 8b 3.56 .
11 Zn 8b 19 N 8b 3.83 .
11 Zn 8b 20 N 8b 3.40 .
11 Zn 8b 21 N 4a 2.04 .
11 Zn 8b 22 N 4a 2.69 .
11 Zn 8b 23 N 4a 4.94 .
11 Zn 8b 24 N 4a 2.23 .
12 Zn 8b 13 N 8b 3.12 .
12 Zn 8b 14 N 8b 1.86 .
12 Zn 8b 15 N 8b 5.16 .
12 Zn 8b 16 N 8b 5.74 .
12 Zn 8b 17 N 8b 2.59 .
12 Zn 8b 18 N 8b 3.56 .
12 Zn 8b 19 N 8b 3.40 .
12 Zn 8b 20 N 8b 3.83 .
12 Zn 8b 21 N 4a 2.69 .
12 Zn 8b 22 N 4a 2.04 .
12 Zn 8b 23 N 4a 4.94 .
12 Zn 8b 24 N 4a 2.23 .
13 N 8b 14 N 8b 1.69 .
13 N 8b 15 N 8b 4.69 .
13 N 8b 16 N 8b 4.37 .
13 N 8b 17 N 8b 3.05 .
13 N 8b 18 N 8b 4.45 .
13 N 8b 19 N 8b 5.53 .
13 N 8b 20 N 8b 4.91 .
13 N 8b 21 N 4a 3.12 .
13 N 8b 22 N 4a 4.03 .
13 N 8b 23 N 4a 4.34 .
13 N 8b 24 N 4a 1.99 .
14 N 8b 15 N 8b 4.37 .
14 N 8b 16 N 8b 4.69 .
14 N 8b 17 N 8b 3.05 .
14 N 8b 18 N 8b 4.45 .
14 N 8b 19 N 8b 4.91 .
14 N 8b 20 N 8b 5.53 .
14 N 8b 21 N 4a 4.03 .
14 N 8b 22 N 4a 3.12 .
14 N 8b 23 N 4a 4.34 .
14 N 8b 24 N 4a 1.99 .
15 N 8b 16 N 8b 1.69 .
15 N 8b 17 N 8b 4.45 .
15 N 8b 18 N 8b 3.05 .
15 N 8b 19 N 8b 3.12 .
15 N 8b 20 N 8b 4.03 .
15 N 8b 21 N 4a 5.53 .
15 N 8b 22 N 4a 4.91 .
15 N 8b 23 N 4a 1.99 .
15 N 8b 24 N 4a 4.34 .
16 N 8b 17 N 8b 4.45 .
16 N 8b 18 N 8b 3.05 .
16 N 8b 19 N 8b 4.03 .
16 N 8b 20 N 8b 3.12 .
16 N 8b 21 N 4a 4.91 .
16 N 8b 22 N 4a 5.53 .
16 N 8b 23 N 4a 1.99 .
16 N 8b 24 N 4a 4.34 .
17 N 8b 18 N 8b 3.73 .
17 N 8b 19 N 8b 4.34 .
17 N 8b 20 N 8b 4.34 .
17 N 8b 21 N 4a 1.99 .
17 N 8b 22 N 4a 1.99 .
17 N 8b 23 N 4a 5.53 .
17 N 8b 24 N 4a 4.37 .
18 N 8b 19 N 8b 1.99 .
18 N 8b 20 N 8b 1.99 .
18 N 8b 21 N 4a 4.34 .
18 N 8b 22 N 4a 4.34 .
18 N 8b 23 N 4a 4.37 .
18 N 8b 24 N 4a 5.53 .
19 N 8b 20 N 8b 1.69 .
19 N 8b 21 N 4a 4.69 .
19 N 8b 22 N 4a 4.37 .
19 N 8b 23 N 4a 3.05 .
19 N 8b 24 N 4a 4.45 .
20 N 8b 21 N 4a 4.37 .
20 N 8b 22 N 4a 4.69 .
20 N 8b 23 N 4a 3.05 .
20 N 8b 24 N 4a 4.45 .
21 N 4a 22 N 4a 1.69 .
21 N 4a 23 N 4a 4.45 .
21 N 4a 24 N 4a 3.05 .
22 N 4a 23 N 4a 4.45 .
22 N 4a 24 N 4a 3.05 .
23 N 4a 24 N 4a 3.73 .
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-1029354
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