Material:

YMnSi

ID:

MMD-3024

Explore database:

Compounds with the same formula: YMnSi (1 entry found)
Compounds with the same elements: Y-Mn-Si (3 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

tetragonal

Space group number

129

Hermann-Mauguin

P4/nmm

Hall

P 4ab 2ab -1ab

Point group

4/mmm

Structure data:

Normalized formula

YMnSi

The number of formula units per unit cell

2

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

3.9159

b (Å)

3.9159

c (Å)

7.1988

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

110.389

Density (g/cm3)

5.173

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-586.4 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: YMnSi

1 entry found

Compounds with the same elements: Y-Mn-Si

3 entries found

Binary compounds in Y-Mn system

3 entries found

Binary compounds in Y-Si system

No entries found

Binary compounds in Mn-Si system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.73 μB/cell

Averaged magnetic moment

0.62 μB/atom

Magnetic polarization, Js = μ0Ms

0.39 T (= 310.4 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 Y 2c 0.500000 0.000000 0.669369 -0.06 . .
2 Y 2c 0.000000 0.500000 0.330631 -0.06 . .
3 Mn 2a 0.000000 0.000000 0.000000 1.99 . .
4 Mn 2a 0.500000 0.500000 0.000000 1.99 . .
5 Si 2c 0.000000 0.500000 0.799824 -0.06 . .
6 Si 2c 0.500000 0.000000 0.200176 -0.06 . .
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 Y 2c 2 Y 2c 3.69 .
1 Y 2c 3 Mn 2a 3.08 .
1 Y 2c 4 Mn 2a 3.08 .
1 Y 2c 5 Si 2c 2.92 .
1 Y 2c 6 Si 2c 3.38 .
2 Y 2c 3 Mn 2a 3.08 .
2 Y 2c 4 Mn 2a 3.08 .
2 Y 2c 5 Si 2c 3.38 .
2 Y 2c 6 Si 2c 2.92 .
3 Mn 2a 4 Mn 2a 2.77 .
3 Mn 2a 5 Si 2c 2.43 .
3 Mn 2a 6 Si 2c 2.43 .
4 Mn 2a 5 Si 2c 2.43 .
4 Mn 2a 6 Si 2c 2.43 .
5 Si 2c 6 Si 2c 4.00 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-21249
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: