Material:

MnCoSi2

ID:

MMD-2565

Explore database:

Compounds with the same formula: MnCoSi2 (1 entry found)
Compounds with the same elements: Mn-Co-Si (7 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

4

Hermann-Mauguin

P2_1

Hall

P 2yb

Point group

2

Structure data:

Normalized formula

MnCoSi2

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

4.4941

b (Å)

4.4374

c (Å)

4.5051

α (deg.)

90.000

β (deg.)

90.606

γ (deg.)

90.000

Volume (Å3)

89.836

Density (g/cm3)

6.286

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-500.7 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: MnCoSi2

1 entry found

Compounds with the same elements: Mn-Co-Si

7 entries found

Binary compounds in Mn-Co system

4 entries found

Binary compounds in Mn-Si system

11 entries found

Binary compounds in Co-Si system

17 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.28 μB/cell

Averaged magnetic moment

0.04 μB/atom

Magnetic polarization, Js = μ0Ms

0.04 T (= 31.8 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 0.893339 0.637811 0.128752 0.20 . .
2 Mn 2a 0.106661 0.137811 0.871248 0.20 . .
3 Co 2a 0.389913 0.364237 0.363559 -0.04 . .
4 Co 2a 0.610087 0.864237 0.636441 -0.04 . .
5 Si 2a 0.088084 0.657459 0.649080 -0.01 . .
6 Si 2a 0.911916 0.157459 0.350920 -0.01 . .
7 Si 2a 0.588306 0.340493 0.842565 -0.00 . .
8 Si 2a 0.411694 0.840493 0.157435 -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 2a 2 Mn 2a 2.69 .
1 Mn 2a 3 Co 2a 2.74 .
1 Mn 2a 4 Co 2a 2.74 .
1 Mn 2a 5 Si 2a 2.34 .
1 Mn 2a 6 Si 2a 2.36 .
1 Mn 2a 7 Si 2a 2.29 .
1 Mn 2a 8 Si 2a 2.35 .
2 Mn 2a 3 Co 2a 2.74 .
2 Mn 2a 4 Co 2a 2.74 .
2 Mn 2a 5 Si 2a 2.36 .
2 Mn 2a 6 Si 2a 2.34 .
2 Mn 2a 7 Si 2a 2.35 .
2 Mn 2a 8 Si 2a 2.29 .
3 Co 2a 4 Co 2a 2.72 .
3 Co 2a 5 Si 2a 2.29 .
3 Co 2a 6 Si 2a 2.34 .
3 Co 2a 7 Si 2a 2.33 .
3 Co 2a 8 Si 2a 2.31 .
4 Co 2a 5 Si 2a 2.34 .
4 Co 2a 6 Si 2a 2.29 .
4 Co 2a 7 Si 2a 2.31 .
4 Co 2a 8 Si 2a 2.33 .
5 Si 2a 6 Si 2a 2.71 .
5 Si 2a 7 Si 2a 2.78 .
5 Si 2a 8 Si 2a 2.78 .
6 Si 2a 7 Si 2a 2.78 .
6 Si 2a 8 Si 2a 2.78 .
7 Si 2a 8 Si 2a 2.75 .
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-1221669
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