Material:

MnZnSe4

ID:

MMD-2877

Explore database:

Compounds with the same formula: MnZnSe4 (1 entry 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

monoclinic

Space group number

14

Hermann-Mauguin

P2_1/c

Hall

-P 2ybc

Point group

2/m

Structure data:

Normalized formula

MnZnSe4

The number of formula units per unit cell

2

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)

6.3912

b (Å)

6.3874

c (Å)

6.3911

α (deg.)

90.000

β (deg.)

90.166

γ (deg.)

90.000

Volume (Å3)

260.908

Density (g/cm3)

5.552

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-134.2 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: MnZnSe4

1 entry 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

2.28 μB/cell

Averaged magnetic moment

0.19 μB/atom

Magnetic polarization, Js = μ0Ms

0.10 T (= 79.6 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 2d 0.000000 0.500000 0.500000 0.88 . .
2 Mn 2d 0.500000 0.000000 0.500000 0.88 . .
3 Zn 2a 0.500000 0.500000 0.000000 -0.00 . .
4 Zn 2a 0.000000 0.000000 0.000000 -0.00 . .
5 Se 4e 0.608633 0.891300 0.109257 -0.02 . .
6 Se 4e 0.891367 0.391300 0.890743 -0.02 . .
7 Se 4e 0.109461 0.109582 0.390872 -0.04 . .
8 Se 4e 0.390539 0.609582 0.609128 -0.04 . .
9 Se 4e 0.391367 0.108700 0.890743 -0.02 . .
10 Se 4e 0.108633 0.608700 0.109257 -0.02 . .
11 Se 4e 0.890539 0.890418 0.609128 -0.04 . .
12 Se 4e 0.609461 0.390418 0.390872 -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 2d 2 Mn 2d 4.52 .
1 Mn 2d 3 Zn 2a 4.51 .
1 Mn 2d 4 Zn 2a 4.52 .
1 Mn 2d 5 Se 4e 4.32 .
1 Mn 2d 6 Se 4e 2.69 .
1 Mn 2d 7 Se 4e 2.68 .
1 Mn 2d 8 Se 4e 2.68 .
1 Mn 2d 9 Se 4e 4.32 .
1 Mn 2d 10 Se 4e 2.69 .
1 Mn 2d 11 Se 4e 2.68 .
1 Mn 2d 12 Se 4e 2.68 .
2 Mn 2d 3 Zn 2a 4.52 .
2 Mn 2d 4 Zn 2a 4.51 .
2 Mn 2d 5 Se 4e 2.69 .
2 Mn 2d 6 Se 4e 4.32 .
2 Mn 2d 7 Se 4e 2.68 .
2 Mn 2d 8 Se 4e 2.68 .
2 Mn 2d 9 Se 4e 2.69 .
2 Mn 2d 10 Se 4e 4.32 .
2 Mn 2d 11 Se 4e 2.68 .
2 Mn 2d 12 Se 4e 2.68 .
3 Zn 2a 4 Zn 2a 4.52 .
3 Zn 2a 5 Se 4e 2.69 .
3 Zn 2a 6 Se 4e 2.69 .
3 Zn 2a 7 Se 4e 4.33 .
3 Zn 2a 8 Se 4e 2.69 .
3 Zn 2a 9 Se 4e 2.69 .
3 Zn 2a 10 Se 4e 2.69 .
3 Zn 2a 11 Se 4e 4.33 .
3 Zn 2a 12 Se 4e 2.69 .
4 Zn 2a 5 Se 4e 2.69 .
4 Zn 2a 6 Se 4e 2.69 .
4 Zn 2a 7 Se 4e 2.69 .
4 Zn 2a 8 Se 4e 4.33 .
4 Zn 2a 9 Se 4e 2.69 .
4 Zn 2a 10 Se 4e 2.69 .
4 Zn 2a 11 Se 4e 2.69 .
4 Zn 2a 12 Se 4e 4.33 .
5 Se 4e 6 Se 4e 3.93 .
5 Se 4e 7 Se 4e 3.92 .
5 Se 4e 8 Se 4e 3.92 .
5 Se 4e 9 Se 4e 2.41 .
5 Se 4e 10 Se 4e 3.67 .
5 Se 4e 11 Se 4e 3.66 .
5 Se 4e 12 Se 4e 3.66 .
6 Se 4e 7 Se 4e 3.92 .
6 Se 4e 8 Se 4e 3.92 .
6 Se 4e 9 Se 4e 3.67 .
6 Se 4e 10 Se 4e 2.41 .
6 Se 4e 11 Se 4e 3.66 .
6 Se 4e 12 Se 4e 3.66 .
7 Se 4e 8 Se 4e 3.92 .
7 Se 4e 9 Se 4e 3.66 .
7 Se 4e 10 Se 4e 3.66 .
7 Se 4e 11 Se 4e 2.42 .
7 Se 4e 12 Se 4e 3.66 .
8 Se 4e 9 Se 4e 3.66 .
8 Se 4e 10 Se 4e 3.66 .
8 Se 4e 11 Se 4e 3.66 .
8 Se 4e 12 Se 4e 2.42 .
9 Se 4e 10 Se 4e 3.93 .
9 Se 4e 11 Se 4e 3.92 .
9 Se 4e 12 Se 4e 3.92 .
10 Se 4e 11 Se 4e 3.92 .
10 Se 4e 12 Se 4e 3.92 .
11 Se 4e 12 Se 4e 3.92 .
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-1221523
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