Material:

MnCoSi

ID:

MMD-2733

Explore database:

Compounds with the same formula: MnCoSi (3 entries 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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

MnCoSi

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.7282

b (Å)

3.6595

c (Å)

6.8641

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

143.887

Density (g/cm3)

6.553

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-443.3 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: MnCoSi

3 entries 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

13.91 μB/cell

Averaged magnetic moment

1.16 μB/atom

Magnetic polarization, Js = μ0Ms

1.13 T (= 899.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.28 MJ/m3 (= -0.25 meV/cell)

Magnetic anisotropy constant, Kb-c

0.15 MJ/m3 (= 0.14 meV/cell)

Magnetic anisotropy constant, Kb-a

0.43 MJ/m3 (= 0.38 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.53

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 4c 0.750000 0.972920 0.184035 2.88 . .
2 Mn 4c 0.250000 0.027080 0.815965 2.88 . .
3 Mn 4c 0.750000 0.472920 0.315965 2.88 . .
4 Mn 4c 0.250000 0.527080 0.684035 2.88 . .
5 Co 4c 0.250000 0.657863 0.059816 0.70 . .
6 Co 4c 0.750000 0.342137 0.940184 0.70 . .
7 Co 4c 0.250000 0.157863 0.440184 0.70 . .
8 Co 4c 0.750000 0.842137 0.559816 0.70 . .
9 Si 4c 0.250000 0.266642 0.123100 -0.08 . .
10 Si 4c 0.750000 0.733358 0.876900 -0.08 . .
11 Si 4c 0.250000 0.766642 0.376900 -0.08 . .
12 Si 4c 0.750000 0.233358 0.623100 -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 4c 2 Mn 4c 3.82 .
1 Mn 4c 3 Mn 4c 2.04 .
1 Mn 4c 4 Mn 4c 4.76 .
1 Mn 4c 5 Co 4c 3.20 .
1 Mn 4c 6 Co 4c 2.15 .
1 Mn 4c 7 Co 4c 3.43 .
1 Mn 4c 8 Co 4c 2.62 .
1 Mn 4c 9 Si 4c 3.09 .
1 Mn 4c 10 Si 4c 2.28 .
1 Mn 4c 11 Si 4c 3.24 .
1 Mn 4c 12 Si 4c 3.16 .
2 Mn 4c 3 Mn 4c 4.76 .
2 Mn 4c 4 Mn 4c 2.04 .
2 Mn 4c 5 Co 4c 2.15 .
2 Mn 4c 6 Co 4c 3.20 .
2 Mn 4c 7 Co 4c 2.62 .
2 Mn 4c 8 Co 4c 3.43 .
2 Mn 4c 9 Si 4c 2.28 .
2 Mn 4c 10 Si 4c 3.09 .
2 Mn 4c 11 Si 4c 3.16 .
2 Mn 4c 12 Si 4c 3.24 .
3 Mn 4c 4 Mn 4c 3.82 .
3 Mn 4c 5 Co 4c 3.43 .
3 Mn 4c 6 Co 4c 2.62 .
3 Mn 4c 7 Co 4c 3.20 .
3 Mn 4c 8 Co 4c 2.15 .
3 Mn 4c 9 Si 4c 3.24 .
3 Mn 4c 10 Si 4c 3.16 .
3 Mn 4c 11 Si 4c 3.09 .
3 Mn 4c 12 Si 4c 2.28 .
4 Mn 4c 5 Co 4c 2.62 .
4 Mn 4c 6 Co 4c 3.43 .
4 Mn 4c 7 Co 4c 2.15 .
4 Mn 4c 8 Co 4c 3.20 .
4 Mn 4c 9 Si 4c 3.16 .
4 Mn 4c 10 Si 4c 3.24 .
4 Mn 4c 11 Si 4c 2.28 .
4 Mn 4c 12 Si 4c 3.09 .
5 Co 4c 6 Co 4c 3.20 .
5 Co 4c 7 Co 4c 3.19 .
5 Co 4c 8 Co 4c 4.52 .
5 Co 4c 9 Si 4c 1.50 .
5 Co 4c 10 Si 4c 3.14 .
5 Co 4c 11 Si 4c 2.21 .
5 Co 4c 12 Si 4c 4.43 .
6 Co 4c 7 Co 4c 4.52 .
6 Co 4c 8 Co 4c 3.19 .
6 Co 4c 9 Si 4c 3.14 .
6 Co 4c 10 Si 4c 1.50 .
6 Co 4c 11 Si 4c 4.43 .
6 Co 4c 12 Si 4c 2.21 .
7 Co 4c 8 Co 4c 3.20 .
7 Co 4c 9 Si 4c 2.21 .
7 Co 4c 10 Si 4c 4.43 .
7 Co 4c 11 Si 4c 1.50 .
7 Co 4c 12 Si 4c 3.14 .
8 Co 4c 9 Si 4c 4.43 .
8 Co 4c 10 Si 4c 2.21 .
8 Co 4c 11 Si 4c 3.14 .
8 Co 4c 12 Si 4c 1.50 .
9 Si 4c 10 Si 4c 3.74 .
9 Si 4c 11 Si 4c 2.53 .
9 Si 4c 12 Si 4c 4.47 .
10 Si 4c 11 Si 4c 4.47 .
10 Si 4c 12 Si 4c 2.53 .
11 Si 4c 12 Si 4c 3.74 .
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) = (18, 10, 10) 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-19809
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