Material:

MnZnSe2

ID:

MMD-2872

Explore database:

Compounds with the same formula: MnZnSe2 (2 entries found)
Compounds with the same elements: Mn-Zn-Se (6 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

160

Hermann-Mauguin

R3m

Hall

R 3 -2"

Point group

3m

Structure data:

Normalized formula

MnZnSe2

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

4

Structure search

MP

Lattice parameters:

a (Å)

4.1265

b (Å)

4.1265

c (Å)

20.1565

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

297.248

Density (g/cm3)

4.664

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-531.2 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: MnZnSe2

2 entries found

Compounds with the same elements: Mn-Zn-Se

6 entries found

Binary compounds in Mn-Zn system

10 entries found

Binary compounds in Mn-Se system

6 entries found

Binary compounds in Zn-Se system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

15.00 μB/cell

Averaged magnetic moment

1.25 μB/atom

Magnetic polarization, Js = μ0Ms

0.59 T (= 469.5 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 3a 0.666667 0.333333 0.333662 4.23 . .
2 Mn 3a 0.333333 0.666667 0.666995 4.23 . .
3 Mn 3a 0.000000 0.000000 0.000329 4.23 . .
4 Zn 3a 0.000000 0.000000 0.500099 0.03 . .
5 Zn 3a 0.666667 0.333333 0.833432 0.03 . .
6 Zn 3a 0.333333 0.666667 0.166766 0.03 . .
7 Se 3a 0.666667 0.333333 0.459691 0.03 . .
8 Se 3a 0.000000 0.000000 0.623215 0.08 . .
9 Se 3a 0.333333 0.666667 0.793024 0.03 . .
10 Se 3a 0.666667 0.333333 0.956548 0.08 . .
11 Se 3a 0.000000 0.000000 0.126358 0.03 . .
12 Se 3a 0.333333 0.666667 0.289881 0.08 . .
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 3a 2 Mn 3a 7.13 .
1 Mn 3a 3 Mn 3a 7.13 .
1 Mn 3a 4 Zn 3a 4.11 .
1 Mn 3a 5 Zn 3a 10.07 .
1 Mn 3a 6 Zn 3a 4.12 .
1 Mn 3a 7 Se 3a 2.54 .
1 Mn 3a 8 Se 3a 6.30 .
1 Mn 3a 9 Se 3a 9.56 .
1 Mn 3a 10 Se 3a 7.60 .
1 Mn 3a 11 Se 3a 4.81 .
1 Mn 3a 12 Se 3a 2.54 .
2 Mn 3a 3 Mn 3a 7.13 .
2 Mn 3a 4 Zn 3a 4.12 .
2 Mn 3a 5 Zn 3a 4.11 .
2 Mn 3a 6 Zn 3a 10.07 .
2 Mn 3a 7 Se 3a 4.81 .
2 Mn 3a 8 Se 3a 2.54 .
2 Mn 3a 9 Se 3a 2.54 .
2 Mn 3a 10 Se 3a 6.30 .
2 Mn 3a 11 Se 3a 9.56 .
2 Mn 3a 12 Se 3a 7.60 .
3 Mn 3a 4 Zn 3a 10.07 .
3 Mn 3a 5 Zn 3a 4.12 .
3 Mn 3a 6 Zn 3a 4.11 .
3 Mn 3a 7 Se 3a 9.56 .
3 Mn 3a 8 Se 3a 7.60 .
3 Mn 3a 9 Se 3a 4.81 .
3 Mn 3a 10 Se 3a 2.54 .
3 Mn 3a 11 Se 3a 2.54 .
3 Mn 3a 12 Se 3a 6.30 .
4 Zn 3a 5 Zn 3a 7.13 .
4 Zn 3a 6 Zn 3a 7.13 .
4 Zn 3a 7 Se 3a 2.52 .
4 Zn 3a 8 Se 3a 2.48 .
4 Zn 3a 9 Se 3a 6.37 .
4 Zn 3a 10 Se 3a 9.50 .
4 Zn 3a 11 Se 3a 7.53 .
4 Zn 3a 12 Se 3a 4.86 .
5 Zn 3a 6 Zn 3a 7.13 .
5 Zn 3a 7 Se 3a 7.53 .
5 Zn 3a 8 Se 3a 4.86 .
5 Zn 3a 9 Se 3a 2.52 .
5 Zn 3a 10 Se 3a 2.48 .
5 Zn 3a 11 Se 3a 6.37 .
5 Zn 3a 12 Se 3a 9.50 .
6 Zn 3a 7 Se 3a 6.37 .
6 Zn 3a 8 Se 3a 9.50 .
6 Zn 3a 9 Se 3a 7.53 .
6 Zn 3a 10 Se 3a 4.86 .
6 Zn 3a 11 Se 3a 2.52 .
6 Zn 3a 12 Se 3a 2.48 .
7 Se 3a 8 Se 3a 4.07 .
7 Se 3a 9 Se 3a 7.13 .
7 Se 3a 10 Se 3a 10.01 .
7 Se 3a 11 Se 3a 7.13 .
7 Se 3a 12 Se 3a 4.17 .
8 Se 3a 9 Se 3a 4.17 .
8 Se 3a 10 Se 3a 7.13 .
8 Se 3a 11 Se 3a 10.01 .
8 Se 3a 12 Se 3a 7.13 .
9 Se 3a 10 Se 3a 4.07 .
9 Se 3a 11 Se 3a 7.13 .
9 Se 3a 12 Se 3a 10.01 .
10 Se 3a 11 Se 3a 4.17 .
10 Se 3a 12 Se 3a 7.13 .
11 Se 3a 12 Se 3a 4.07 .
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-1221500
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