Material:

MnZn5N4

ID:

MMD-2969

Explore database:

Compounds with the same formula: MnZn5N4 (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

59

Hermann-Mauguin

Pmmn

Hall

P 2 2ab -1ab

Point group

mmm

Structure data:

Normalized formula

MnZn5N4

The number of formula units per unit cell

2

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)

5.9755

b (Å)

9.2053

c (Å)

4.7952

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

263.764

Density (g/cm3)

5.515

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

176.0 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: MnZn5N4

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

5.88 μB/cell

Averaged magnetic moment

0.29 μB/atom

Magnetic polarization, Js = μ0Ms

0.26 T (= 206.9 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 2b 0.217344 0.000000 0.500000 2.29 . .
2 Mn 2b 0.782656 0.500000 0.000000 2.29 . .
3 Zn 8g 0.683992 0.271150 0.352470 0.01 . .
4 Zn 8g 0.683992 0.271150 0.647530 0.01 . .
5 Zn 8g 0.683992 0.728850 0.352470 0.01 . .
6 Zn 8g 0.683992 0.728850 0.647530 0.01 . .
7 Zn 8g 0.316008 0.228850 0.147530 0.01 . .
8 Zn 8g 0.316008 0.228850 0.852470 0.01 . .
9 Zn 8g 0.316008 0.771150 0.147530 0.01 . .
10 Zn 8g 0.316008 0.771150 0.852470 0.01 . .
11 Zn 2a 0.249706 0.500000 0.500000 -0.00 . .
12 Zn 2a 0.750294 0.000000 0.000000 -0.00 . .
13 N 4e 0.983498 0.756301 0.500000 -0.04 . .
14 N 4e 0.983498 0.243699 0.500000 -0.04 . .
15 N 4e 0.016502 0.743699 0.000000 -0.04 . .
16 N 4e 0.016502 0.256301 0.000000 -0.04 . .
17 N 4f 0.586157 0.500000 0.186848 -0.00 . .
18 N 4f 0.586157 0.500000 0.813152 -0.00 . .
19 N 4f 0.413843 0.000000 0.313152 -0.00 . .
20 N 4f 0.413843 0.000000 0.686848 -0.00 . .
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 2b 2 Mn 2b 5.80 .
1 Mn 2b 3 Zn 8g 3.81 .
1 Mn 2b 4 Zn 8g 3.81 .
1 Mn 2b 5 Zn 8g 3.81 .
1 Mn 2b 6 Zn 8g 3.81 .
1 Mn 2b 7 Zn 8g 2.76 .
1 Mn 2b 8 Zn 8g 2.76 .
1 Mn 2b 9 Zn 8g 2.76 .
1 Mn 2b 10 Zn 8g 2.76 .
1 Mn 2b 11 Zn 2a 4.61 .
1 Mn 2b 12 Zn 2a 3.68 .
1 Mn 2b 13 N 4e 2.64 .
1 Mn 2b 14 N 4e 2.64 .
1 Mn 2b 15 N 4e 3.57 .
1 Mn 2b 16 N 4e 3.57 .
1 Mn 2b 17 N 4f 5.32 .
1 Mn 2b 18 N 4f 5.32 .
1 Mn 2b 19 N 4f 1.48 .
1 Mn 2b 20 N 4f 1.48 .
2 Mn 2b 3 Zn 8g 2.76 .
2 Mn 2b 4 Zn 8g 2.76 .
2 Mn 2b 5 Zn 8g 2.76 .
2 Mn 2b 6 Zn 8g 2.76 .
2 Mn 2b 7 Zn 8g 3.81 .
2 Mn 2b 8 Zn 8g 3.81 .
2 Mn 2b 9 Zn 8g 3.81 .
2 Mn 2b 10 Zn 8g 3.81 .
2 Mn 2b 11 Zn 2a 3.68 .
2 Mn 2b 12 Zn 2a 4.61 .
2 Mn 2b 13 N 4e 3.57 .
2 Mn 2b 14 N 4e 3.57 .
2 Mn 2b 15 N 4e 2.64 .
2 Mn 2b 16 N 4e 2.64 .
2 Mn 2b 17 N 4f 1.48 .
2 Mn 2b 18 N 4f 1.48 .
2 Mn 2b 19 N 4f 5.32 .
2 Mn 2b 20 N 4f 5.32 .
3 Zn 8g 4 Zn 8g 1.41 .
3 Zn 8g 5 Zn 8g 4.21 .
3 Zn 8g 6 Zn 8g 4.44 .
3 Zn 8g 7 Zn 8g 2.44 .
3 Zn 8g 8 Zn 8g 3.28 .
3 Zn 8g 9 Zn 8g 5.19 .
3 Zn 8g 10 Zn 8g 5.64 .
3 Zn 8g 11 Zn 2a 3.42 .
3 Zn 8g 12 Zn 2a 3.04 .
3 Zn 8g 13 N 4e 4.86 .
3 Zn 8g 14 N 4e 1.94 .
3 Zn 8g 15 N 4e 5.07 .
3 Zn 8g 16 N 4e 2.61 .
3 Zn 8g 17 N 4f 2.33 .
3 Zn 8g 18 N 4f 3.11 .
3 Zn 8g 19 N 4f 2.98 .
3 Zn 8g 20 N 4f 3.38 .
4 Zn 8g 5 Zn 8g 4.44 .
4 Zn 8g 6 Zn 8g 4.21 .
4 Zn 8g 7 Zn 8g 3.28 .
4 Zn 8g 8 Zn 8g 2.44 .
4 Zn 8g 9 Zn 8g 5.64 .
4 Zn 8g 10 Zn 8g 5.19 .
4 Zn 8g 11 Zn 2a 3.42 .
4 Zn 8g 12 Zn 2a 3.04 .
4 Zn 8g 13 N 4e 4.86 .
4 Zn 8g 14 N 4e 1.94 .
4 Zn 8g 15 N 4e 5.07 .
4 Zn 8g 16 N 4e 2.61 .
4 Zn 8g 17 N 4f 3.11 .
4 Zn 8g 18 N 4f 2.33 .
4 Zn 8g 19 N 4f 3.38 .
4 Zn 8g 20 N 4f 2.98 .
5 Zn 8g 6 Zn 8g 1.41 .
5 Zn 8g 7 Zn 8g 5.19 .
5 Zn 8g 8 Zn 8g 5.64 .
5 Zn 8g 9 Zn 8g 2.44 .
5 Zn 8g 10 Zn 8g 3.28 .
5 Zn 8g 11 Zn 2a 3.42 .
5 Zn 8g 12 Zn 2a 3.04 .
5 Zn 8g 13 N 4e 1.94 .
5 Zn 8g 14 N 4e 4.86 .
5 Zn 8g 15 N 4e 2.61 .
5 Zn 8g 16 N 4e 5.07 .
5 Zn 8g 17 N 4f 2.33 .
5 Zn 8g 18 N 4f 3.11 .
5 Zn 8g 19 N 4f 2.98 .
5 Zn 8g 20 N 4f 3.38 .
6 Zn 8g 7 Zn 8g 5.64 .
6 Zn 8g 8 Zn 8g 5.19 .
6 Zn 8g 9 Zn 8g 3.28 .
6 Zn 8g 10 Zn 8g 2.44 .
6 Zn 8g 11 Zn 2a 3.42 .
6 Zn 8g 12 Zn 2a 3.04 .
6 Zn 8g 13 N 4e 1.94 .
6 Zn 8g 14 N 4e 4.86 .
6 Zn 8g 15 N 4e 2.61 .
6 Zn 8g 16 N 4e 5.07 .
6 Zn 8g 17 N 4f 3.11 .
6 Zn 8g 18 N 4f 2.33 .
6 Zn 8g 19 N 4f 3.38 .
6 Zn 8g 20 N 4f 2.98 .
7 Zn 8g 8 Zn 8g 1.41 .
7 Zn 8g 9 Zn 8g 4.21 .
7 Zn 8g 10 Zn 8g 4.44 .
7 Zn 8g 11 Zn 2a 3.04 .
7 Zn 8g 12 Zn 2a 3.42 .
7 Zn 8g 13 N 4e 5.07 .
7 Zn 8g 14 N 4e 2.61 .
7 Zn 8g 15 N 4e 4.86 .
7 Zn 8g 16 N 4e 1.94 .
7 Zn 8g 17 N 4f 2.98 .
7 Zn 8g 18 N 4f 3.38 .
7 Zn 8g 19 N 4f 2.33 .
7 Zn 8g 20 N 4f 3.11 .
8 Zn 8g 9 Zn 8g 4.44 .
8 Zn 8g 10 Zn 8g 4.21 .
8 Zn 8g 11 Zn 2a 3.04 .
8 Zn 8g 12 Zn 2a 3.42 .
8 Zn 8g 13 N 4e 5.07 .
8 Zn 8g 14 N 4e 2.61 .
8 Zn 8g 15 N 4e 4.86 .
8 Zn 8g 16 N 4e 1.94 .
8 Zn 8g 17 N 4f 3.38 .
8 Zn 8g 18 N 4f 2.98 .
8 Zn 8g 19 N 4f 3.11 .
8 Zn 8g 20 N 4f 2.33 .
9 Zn 8g 10 Zn 8g 1.41 .
9 Zn 8g 11 Zn 2a 3.04 .
9 Zn 8g 12 Zn 2a 3.42 .
9 Zn 8g 13 N 4e 2.61 .
9 Zn 8g 14 N 4e 5.07 .
9 Zn 8g 15 N 4e 1.94 .
9 Zn 8g 16 N 4e 4.86 .
9 Zn 8g 17 N 4f 2.98 .
9 Zn 8g 18 N 4f 3.38 .
9 Zn 8g 19 N 4f 2.33 .
9 Zn 8g 20 N 4f 3.11 .
10 Zn 8g 11 Zn 2a 3.04 .
10 Zn 8g 12 Zn 2a 3.42 .
10 Zn 8g 13 N 4e 2.61 .
10 Zn 8g 14 N 4e 5.07 .
10 Zn 8g 15 N 4e 1.94 .
10 Zn 8g 16 N 4e 4.86 .
10 Zn 8g 17 N 4f 3.38 .
10 Zn 8g 18 N 4f 2.98 .
10 Zn 8g 19 N 4f 3.11 .
10 Zn 8g 20 N 4f 2.33 .
11 Zn 2a 12 Zn 2a 5.99 .
11 Zn 2a 13 N 4e 2.85 .
11 Zn 2a 14 N 4e 2.85 .
11 Zn 2a 15 N 4e 3.57 .
11 Zn 2a 16 N 4e 3.57 .
11 Zn 2a 17 N 4f 2.51 .
11 Zn 2a 18 N 4f 2.51 .
11 Zn 2a 19 N 4f 4.79 .
11 Zn 2a 20 N 4f 4.79 .
12 Zn 2a 13 N 4e 3.57 .
12 Zn 2a 14 N 4e 3.57 .
12 Zn 2a 15 N 4e 2.85 .
12 Zn 2a 16 N 4e 2.85 .
12 Zn 2a 17 N 4f 4.79 .
12 Zn 2a 18 N 4f 4.79 .
12 Zn 2a 19 N 4f 2.51 .
12 Zn 2a 20 N 4f 2.51 .
13 N 4e 14 N 4e 4.49 .
13 N 4e 15 N 4e 2.41 .
13 N 4e 16 N 4e 5.19 .
13 N 4e 17 N 4f 3.67 .
13 N 4e 18 N 4f 3.67 .
13 N 4e 19 N 4f 3.53 .
13 N 4e 20 N 4f 3.53 .
14 N 4e 15 N 4e 5.19 .
14 N 4e 16 N 4e 2.41 .
14 N 4e 17 N 4f 3.67 .
14 N 4e 18 N 4f 3.67 .
14 N 4e 19 N 4f 3.53 .
14 N 4e 20 N 4f 3.53 .
15 N 4e 16 N 4e 4.49 .
15 N 4e 17 N 4f 3.53 .
15 N 4e 18 N 4f 3.53 .
15 N 4e 19 N 4f 3.67 .
15 N 4e 20 N 4f 3.67 .
16 N 4e 17 N 4f 3.53 .
16 N 4e 18 N 4f 3.53 .
16 N 4e 19 N 4f 3.67 .
16 N 4e 20 N 4f 3.67 .
17 N 4f 18 N 4f 1.79 .
17 N 4f 19 N 4f 4.76 .
17 N 4f 20 N 4f 5.29 .
18 N 4f 19 N 4f 5.29 .
18 N 4f 20 N 4f 4.76 .
19 N 4f 20 N 4f 1.79 .
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-1246273
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