Material:

MnSiP2

ID:

MMD-2849

Explore database:

Compounds with the same formula: MnSiP2 (1 entry found)
Compounds with the same elements: Mn-Si-P (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

122

Hermann-Mauguin

I-42d

Hall

I -4 2bw

Point group

-42m

Structure data:

Normalized formula

MnSiP2

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.5596

b (Å)

5.5596

c (Å)

10.4045

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

321.597

Density (g/cm3)

2.994

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-100.9 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: MnSiP2

1 entry found

Compounds with the same elements: Mn-Si-P

3 entries found

Binary compounds in Mn-Si system

11 entries found

Binary compounds in Mn-P system

11 entries found

Binary compounds in Si-P system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

19.27 μB/cell

Averaged magnetic moment

1.20 μB/atom

Magnetic polarization, Js = μ0Ms

0.70 T (= 557.0 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 4b 0.500000 0.000000 0.250000 3.90 . .
2 Mn 4b 0.000000 0.000000 0.500000 3.90 . .
3 Mn 4b 0.000000 0.500000 0.750000 3.90 . .
4 Mn 4b 0.500000 0.500000 0.000000 3.90 . .
5 Si 4a 0.000000 0.500000 0.250000 0.06 . .
6 Si 4a 0.500000 0.500000 0.500000 0.06 . .
7 Si 4a 0.500000 0.000000 0.750000 0.06 . .
8 Si 4a 0.000000 0.000000 0.000000 0.06 . .
9 P 8d 0.250000 0.277011 0.375000 0.03 . .
10 P 8d 0.750000 0.722989 0.375000 0.03 . .
11 P 8d 0.277011 0.750000 0.625000 0.03 . .
12 P 8d 0.722989 0.250000 0.625000 0.03 . .
13 P 8d 0.750000 0.777011 0.875000 0.03 . .
14 P 8d 0.250000 0.222989 0.875000 0.03 . .
15 P 8d 0.777011 0.250000 0.125000 0.03 . .
16 P 8d 0.222989 0.750000 0.125000 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 4b 2 Mn 4b 3.81 .
1 Mn 4b 3 Mn 4b 6.52 .
1 Mn 4b 4 Mn 4b 3.81 .
1 Mn 4b 5 Si 4a 3.93 .
1 Mn 4b 6 Si 4a 3.81 .
1 Mn 4b 7 Si 4a 5.20 .
1 Mn 4b 8 Si 4a 3.81 .
1 Mn 4b 9 P 8d 2.45 .
1 Mn 4b 10 P 8d 2.45 .
1 Mn 4b 11 P 8d 4.32 .
1 Mn 4b 12 P 8d 4.32 .
1 Mn 4b 13 P 8d 4.32 .
1 Mn 4b 14 P 8d 4.32 .
1 Mn 4b 15 P 8d 2.45 .
1 Mn 4b 16 P 8d 2.45 .
2 Mn 4b 3 Mn 4b 3.81 .
2 Mn 4b 4 Mn 4b 6.52 .
2 Mn 4b 5 Si 4a 3.81 .
2 Mn 4b 6 Si 4a 3.93 .
2 Mn 4b 7 Si 4a 3.81 .
2 Mn 4b 8 Si 4a 5.20 .
2 Mn 4b 9 P 8d 2.45 .
2 Mn 4b 10 P 8d 2.45 .
2 Mn 4b 11 P 8d 2.45 .
2 Mn 4b 12 P 8d 2.45 .
2 Mn 4b 13 P 8d 4.32 .
2 Mn 4b 14 P 8d 4.32 .
2 Mn 4b 15 P 8d 4.32 .
2 Mn 4b 16 P 8d 4.32 .
3 Mn 4b 4 Mn 4b 3.81 .
3 Mn 4b 5 Si 4a 5.20 .
3 Mn 4b 6 Si 4a 3.81 .
3 Mn 4b 7 Si 4a 3.93 .
3 Mn 4b 8 Si 4a 3.81 .
3 Mn 4b 9 P 8d 4.32 .
3 Mn 4b 10 P 8d 4.32 .
3 Mn 4b 11 P 8d 2.45 .
3 Mn 4b 12 P 8d 2.45 .
3 Mn 4b 13 P 8d 2.45 .
3 Mn 4b 14 P 8d 2.45 .
3 Mn 4b 15 P 8d 4.32 .
3 Mn 4b 16 P 8d 4.32 .
4 Mn 4b 5 Si 4a 3.81 .
4 Mn 4b 6 Si 4a 5.20 .
4 Mn 4b 7 Si 4a 3.81 .
4 Mn 4b 8 Si 4a 3.93 .
4 Mn 4b 9 P 8d 4.32 .
4 Mn 4b 10 P 8d 4.32 .
4 Mn 4b 11 P 8d 4.32 .
4 Mn 4b 12 P 8d 4.32 .
4 Mn 4b 13 P 8d 2.45 .
4 Mn 4b 14 P 8d 2.45 .
4 Mn 4b 15 P 8d 2.45 .
4 Mn 4b 16 P 8d 2.45 .
5 Si 4a 6 Si 4a 3.81 .
5 Si 4a 7 Si 4a 6.52 .
5 Si 4a 8 Si 4a 3.81 .
5 Si 4a 9 P 8d 2.27 .
5 Si 4a 10 P 8d 2.27 .
5 Si 4a 11 P 8d 4.42 .
5 Si 4a 12 P 8d 4.42 .
5 Si 4a 13 P 8d 4.42 .
5 Si 4a 14 P 8d 4.42 .
5 Si 4a 15 P 8d 2.27 .
5 Si 4a 16 P 8d 2.27 .
6 Si 4a 7 Si 4a 3.81 .
6 Si 4a 8 Si 4a 6.52 .
6 Si 4a 9 P 8d 2.27 .
6 Si 4a 10 P 8d 2.27 .
6 Si 4a 11 P 8d 2.27 .
6 Si 4a 12 P 8d 2.27 .
6 Si 4a 13 P 8d 4.42 .
6 Si 4a 14 P 8d 4.42 .
6 Si 4a 15 P 8d 4.42 .
6 Si 4a 16 P 8d 4.42 .
7 Si 4a 8 Si 4a 3.81 .
7 Si 4a 9 P 8d 4.42 .
7 Si 4a 10 P 8d 4.42 .
7 Si 4a 11 P 8d 2.27 .
7 Si 4a 12 P 8d 2.27 .
7 Si 4a 13 P 8d 2.27 .
7 Si 4a 14 P 8d 2.27 .
7 Si 4a 15 P 8d 4.42 .
7 Si 4a 16 P 8d 4.42 .
8 Si 4a 9 P 8d 4.42 .
8 Si 4a 10 P 8d 4.42 .
8 Si 4a 11 P 8d 4.42 .
8 Si 4a 12 P 8d 4.42 .
8 Si 4a 13 P 8d 2.27 .
8 Si 4a 14 P 8d 2.27 .
8 Si 4a 15 P 8d 2.27 .
8 Si 4a 16 P 8d 2.27 .
9 P 8d 10 P 8d 3.72 .
9 P 8d 11 P 8d 3.70 .
9 P 8d 12 P 8d 3.70 .
9 P 8d 13 P 8d 6.52 .
9 P 8d 14 P 8d 5.21 .
9 P 8d 15 P 8d 3.70 .
9 P 8d 16 P 8d 3.70 .
10 P 8d 11 P 8d 3.70 .
10 P 8d 12 P 8d 3.70 .
10 P 8d 13 P 8d 5.21 .
10 P 8d 14 P 8d 6.52 .
10 P 8d 15 P 8d 3.70 .
10 P 8d 16 P 8d 3.70 .
11 P 8d 12 P 8d 3.72 .
11 P 8d 13 P 8d 3.70 .
11 P 8d 14 P 8d 3.70 .
11 P 8d 15 P 8d 6.52 .
11 P 8d 16 P 8d 5.21 .
12 P 8d 13 P 8d 3.70 .
12 P 8d 14 P 8d 3.70 .
12 P 8d 15 P 8d 5.21 .
12 P 8d 16 P 8d 6.52 .
13 P 8d 14 P 8d 3.72 .
13 P 8d 15 P 8d 3.70 .
13 P 8d 16 P 8d 3.70 .
14 P 8d 15 P 8d 3.70 .
14 P 8d 16 P 8d 3.70 .
15 P 8d 16 P 8d 3.72 .
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-1207203
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