Material:

Mn(CrSe2)2

ID:

MMD-2802

Explore database:

Compounds with the same formula: Mn(CrSe2)2 (1 entry found)
Compounds with the same elements: Mn-Cr-Se (2 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(CrSe2)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

13.6127

b (Å)

3.7237

c (Å)

6.4537

α (deg.)

90.000

β (deg.)

118.031

γ (deg.)

90.000

Volume (Å3)

288.761

Density (g/cm3)

5.460

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-502.4 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: Mn(CrSe2)2

1 entry found

Compounds with the same elements: Mn-Cr-Se

2 entries found

Binary compounds in Mn-Cr system

1 entry found

Binary compounds in Mn-Se system

6 entries found

Binary compounds in Cr-Se system

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

21.66 μB/cell

Averaged magnetic moment

1.55 μB/atom

Magnetic polarization, Js = μ0Ms

0.87 T (= 692.3 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 2a 0.000000 0.000000 0.000000 4.07 . .
2 Mn 2a 0.500000 0.500000 -0.000000 4.07 . .
3 Cr 4i 0.740841 0.000000 0.726390 2.95 . .
4 Cr 4i 0.759159 0.500000 0.273610 2.95 . .
5 Cr 4i 0.240841 0.500000 0.726390 2.95 . .
6 Cr 4i 0.259159 0.000000 0.273610 2.95 . .
7 Se 4i 0.871645 0.000000 0.543004 -0.07 . .
8 Se 4i 0.628355 0.500000 0.456996 -0.07 . .
9 Se 4i 0.637178 0.000000 0.977700 -0.02 . .
10 Se 4i 0.862822 0.500000 0.022300 -0.02 . .
11 Se 4i 0.371645 0.500000 0.543004 -0.07 . .
12 Se 4i 0.128355 0.000000 0.456996 -0.07 . .
13 Se 4i 0.137178 0.500000 0.977700 -0.02 . .
14 Se 4i 0.362822 0.000000 0.022300 -0.02 . .
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 2a 2 Mn 2a 7.06 .
1 Mn 2a 3 Cr 4i 3.12 .
1 Mn 2a 4 Cr 4i 4.66 .
1 Mn 2a 5 Cr 4i 4.66 .
1 Mn 2a 6 Cr 4i 3.12 .
1 Mn 2a 7 Se 4i 2.63 .
1 Mn 2a 8 Se 4i 4.97 .
1 Mn 2a 9 Se 4i 4.87 .
1 Mn 2a 10 Se 4i 2.69 .
1 Mn 2a 11 Se 4i 4.97 .
1 Mn 2a 12 Se 4i 2.63 .
1 Mn 2a 13 Se 4i 2.69 .
1 Mn 2a 14 Se 4i 4.87 .
2 Mn 2a 3 Cr 4i 4.66 .
2 Mn 2a 4 Cr 4i 3.12 .
2 Mn 2a 5 Cr 4i 3.12 .
2 Mn 2a 6 Cr 4i 4.66 .
2 Mn 2a 7 Se 4i 4.97 .
2 Mn 2a 8 Se 4i 2.63 .
2 Mn 2a 9 Se 4i 2.69 .
2 Mn 2a 10 Se 4i 4.87 .
2 Mn 2a 11 Se 4i 2.63 .
2 Mn 2a 12 Se 4i 4.97 .
2 Mn 2a 13 Se 4i 4.87 .
2 Mn 2a 14 Se 4i 2.69 .
3 Cr 4i 4 Cr 4i 3.57 .
3 Cr 4i 5 Cr 4i 7.06 .
3 Cr 4i 6 Cr 4i 5.79 .
3 Cr 4i 7 Se 4i 2.56 .
3 Cr 4i 8 Se 4i 2.52 .
3 Cr 4i 9 Se 4i 2.60 .
3 Cr 4i 10 Se 4i 2.62 .
3 Cr 4i 11 Se 4i 4.95 .
3 Cr 4i 12 Se 4i 5.17 .
3 Cr 4i 13 Se 4i 5.19 .
3 Cr 4i 14 Se 4i 5.01 .
4 Cr 4i 5 Cr 4i 5.79 .
4 Cr 4i 6 Cr 4i 7.06 .
4 Cr 4i 7 Se 4i 2.52 .
4 Cr 4i 8 Se 4i 2.56 .
4 Cr 4i 9 Se 4i 2.62 .
4 Cr 4i 10 Se 4i 2.60 .
4 Cr 4i 11 Se 4i 5.17 .
4 Cr 4i 12 Se 4i 4.95 .
4 Cr 4i 13 Se 4i 5.01 .
4 Cr 4i 14 Se 4i 5.19 .
5 Cr 4i 6 Cr 4i 3.57 .
5 Cr 4i 7 Se 4i 4.95 .
5 Cr 4i 8 Se 4i 5.17 .
5 Cr 4i 9 Se 4i 5.19 .
5 Cr 4i 10 Se 4i 5.01 .
5 Cr 4i 11 Se 4i 2.56 .
5 Cr 4i 12 Se 4i 2.52 .
5 Cr 4i 13 Se 4i 2.60 .
5 Cr 4i 14 Se 4i 2.62 .
6 Cr 4i 7 Se 4i 5.17 .
6 Cr 4i 8 Se 4i 4.95 .
6 Cr 4i 9 Se 4i 5.01 .
6 Cr 4i 10 Se 4i 5.19 .
6 Cr 4i 11 Se 4i 2.52 .
6 Cr 4i 12 Se 4i 2.56 .
6 Cr 4i 13 Se 4i 2.62 .
6 Cr 4i 14 Se 4i 2.60 .
7 Se 4i 8 Se 4i 3.61 .
7 Se 4i 9 Se 4i 3.54 .
7 Se 4i 10 Se 4i 3.66 .
7 Se 4i 11 Se 4i 7.06 .
7 Se 4i 12 Se 4i 3.79 .
7 Se 4i 13 Se 4i 3.86 .
7 Se 4i 14 Se 4i 5.90 .
8 Se 4i 9 Se 4i 3.66 .
8 Se 4i 10 Se 4i 3.54 .
8 Se 4i 11 Se 4i 3.79 .
8 Se 4i 12 Se 4i 7.06 .
8 Se 4i 13 Se 4i 5.90 .
8 Se 4i 14 Se 4i 3.86 .
9 Se 4i 10 Se 4i 3.49 .
9 Se 4i 11 Se 4i 3.86 .
9 Se 4i 12 Se 4i 5.90 .
9 Se 4i 13 Se 4i 7.06 .
9 Se 4i 14 Se 4i 3.88 .
10 Se 4i 11 Se 4i 5.90 .
10 Se 4i 12 Se 4i 3.86 .
10 Se 4i 13 Se 4i 3.88 .
10 Se 4i 14 Se 4i 7.06 .
11 Se 4i 12 Se 4i 3.61 .
11 Se 4i 13 Se 4i 3.54 .
11 Se 4i 14 Se 4i 3.66 .
12 Se 4i 13 Se 4i 3.66 .
12 Se 4i 14 Se 4i 3.54 .
13 Se 4i 14 Se 4i 3.49 .
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-1025180
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