Material:

MnCrSi2

ID:

MMD-2891

Explore database:

Compounds with the same formula: MnCrSi2 (1 entry found)
Compounds with the same elements: Mn-Cr-Si (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

4

Hermann-Mauguin

P2_1

Hall

P 2yb

Point group

2

Structure data:

Normalized formula

MnCrSi2

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)

4.5435

b (Å)

4.5607

c (Å)

4.5545

α (deg.)

90.000

β (deg.)

90.774

γ (deg.)

90.000

Volume (Å3)

94.367

Density (g/cm3)

5.740

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-367.7 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: MnCrSi2

1 entry found

Compounds with the same elements: Mn-Cr-Si

2 entries found

Binary compounds in Mn-Cr system

1 entry found

Binary compounds in Mn-Si system

11 entries found

Binary compounds in Cr-Si system

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.73 μB/cell

Averaged magnetic moment

0.47 μB/atom

Magnetic polarization, Js = μ0Ms

0.46 T (= 366.1 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 0.859434 0.362161 0.615268 1.08 . .
2 Mn 2a 0.140566 0.862161 0.384732 1.08 . .
3 Cr 2a 0.634954 0.637222 0.109849 0.74 . .
4 Cr 2a 0.365046 0.137222 0.890151 0.74 . .
5 Si 2a 0.340737 0.347581 0.404319 -0.03 . .
6 Si 2a 0.659263 0.847581 0.595681 -0.03 . .
7 Si 2a 0.149257 0.653037 0.899725 -0.03 . .
8 Si 2a 0.850743 0.153037 0.100275 -0.03 . .
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 2.82 .
1 Mn 2a 3 Cr 2a 2.78 .
1 Mn 2a 4 Cr 2a 2.78 .
1 Mn 2a 5 Si 2a 2.40 .
1 Mn 2a 6 Si 2a 2.39 .
1 Mn 2a 7 Si 2a 2.26 .
1 Mn 2a 8 Si 2a 2.41 .
2 Mn 2a 3 Cr 2a 2.78 .
2 Mn 2a 4 Cr 2a 2.78 .
2 Mn 2a 5 Si 2a 2.39 .
2 Mn 2a 6 Si 2a 2.40 .
2 Mn 2a 7 Si 2a 2.41 .
2 Mn 2a 8 Si 2a 2.26 .
3 Cr 2a 4 Cr 2a 2.77 .
3 Cr 2a 5 Si 2a 2.32 .
3 Cr 2a 6 Si 2a 2.41 .
3 Cr 2a 7 Si 2a 2.39 .
3 Cr 2a 8 Si 2a 2.42 .
4 Cr 2a 5 Si 2a 2.41 .
4 Cr 2a 6 Si 2a 2.32 .
4 Cr 2a 7 Si 2a 2.42 .
4 Cr 2a 8 Si 2a 2.39 .
5 Si 2a 6 Si 2a 2.83 .
5 Si 2a 7 Si 2a 2.80 .
5 Si 2a 8 Si 2a 2.75 .
6 Si 2a 7 Si 2a 2.75 .
6 Si 2a 8 Si 2a 2.80 .
7 Si 2a 8 Si 2a 2.81 .
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-1221675
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