Material:

Mn12SiP3

ID:

MMD-2925

Explore database:

Compounds with the same formula: Mn12SiP3 (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

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

Structure data:

Normalized formula

Mn12SiP3

The number of formula units per unit cell

1

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

16

Structure search

MP

Lattice parameters:

a (Å)

4.4826

b (Å)

6.6967

c (Å)

6.7522

α (deg.)

83.672

β (deg.)

70.904

γ (deg.)

70.654

Volume (Å3)

180.723

Density (g/cm3)

7.169

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-306.5 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: Mn12SiP3

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

5.20 μB/cell

Averaged magnetic moment

0.33 μB/atom

Magnetic polarization, Js = μ0Ms

0.34 T (= 270.6 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 1a 0.640718 0.382480 0.323172 0.39 . .
2 Mn 1a 0.333261 0.617044 0.674672 0.38 . .
3 Mn 1a 0.044075 0.321961 0.619280 0.09 . .
4 Mn 1a 0.979336 0.680605 0.388235 0.27 . .
5 Mn 1a 0.589720 0.391836 0.948623 1.16 . .
6 Mn 1a 0.923479 0.612456 0.049169 0.95 . .
7 Mn 1a 0.462624 0.952376 0.608062 1.28 . .
8 Mn 1a 0.018585 0.043873 0.395340 1.45 . .
9 Mn 1a 0.142526 0.185413 0.972501 -0.22 . .
10 Mn 1a 0.306717 0.810884 0.024435 0.16 . .
11 Mn 1a 0.879147 0.977659 0.815493 -0.30 . .
12 Mn 1a 0.676165 0.024699 0.180968 -0.53 . .
13 Si 1a 0.202716 0.335024 0.251611 -0.02 . .
14 P 1a 0.783993 0.662342 0.748118 -0.02 . .
15 P 1a 0.549896 0.252449 0.663443 -0.02 . .
16 P 1a 0.467044 0.748899 0.336878 -0.02 . .
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 1a 2 Mn 1a 2.69 .
1 Mn 1a 3 Mn 1a 2.89 .
1 Mn 1a 4 Mn 1a 2.90 .
1 Mn 1a 5 Mn 1a 2.60 .
1 Mn 1a 6 Mn 1a 2.56 .
1 Mn 1a 7 Mn 1a 3.45 .
1 Mn 1a 8 Mn 1a 2.45 .
1 Mn 1a 9 Mn 1a 2.76 .
1 Mn 1a 10 Mn 1a 3.52 .
1 Mn 1a 11 Mn 1a 4.24 .
1 Mn 1a 12 Mn 1a 2.62 .
1 Mn 1a 13 Si 1a 2.29 .
1 Mn 1a 14 P 1a 3.92 .
1 Mn 1a 15 P 1a 2.32 .
1 Mn 1a 16 P 1a 2.32 .
2 Mn 1a 3 Mn 1a 2.81 .
2 Mn 1a 4 Mn 1a 2.80 .
2 Mn 1a 5 Mn 1a 2.58 .
2 Mn 1a 6 Mn 1a 2.60 .
2 Mn 1a 7 Mn 1a 2.46 .
2 Mn 1a 8 Mn 1a 3.41 .
2 Mn 1a 9 Mn 1a 3.52 .
2 Mn 1a 10 Mn 1a 2.77 .
2 Mn 1a 11 Mn 1a 2.62 .
2 Mn 1a 12 Mn 1a 4.24 .
2 Mn 1a 13 Si 1a 3.88 .
2 Mn 1a 14 P 1a 2.27 .
2 Mn 1a 15 P 1a 2.31 .
2 Mn 1a 16 P 1a 2.31 .
3 Mn 1a 4 Mn 1a 2.70 .
3 Mn 1a 5 Mn 1a 2.44 .
3 Mn 1a 6 Mn 1a 3.47 .
3 Mn 1a 7 Mn 1a 2.55 .
3 Mn 1a 8 Mn 1a 2.58 .
3 Mn 1a 9 Mn 1a 2.58 .
3 Mn 1a 10 Mn 1a 4.24 .
3 Mn 1a 11 Mn 1a 2.73 .
3 Mn 1a 12 Mn 1a 3.58 .
3 Mn 1a 13 Si 1a 2.35 .
3 Mn 1a 14 P 1a 2.31 .
3 Mn 1a 15 P 1a 2.27 .
3 Mn 1a 16 P 1a 3.93 .
4 Mn 1a 5 Mn 1a 3.53 .
4 Mn 1a 6 Mn 1a 2.49 .
4 Mn 1a 7 Mn 1a 2.54 .
4 Mn 1a 8 Mn 1a 2.50 .
4 Mn 1a 9 Mn 1a 4.25 .
4 Mn 1a 10 Mn 1a 2.64 .
4 Mn 1a 11 Mn 1a 3.51 .
4 Mn 1a 12 Mn 1a 2.75 .
4 Mn 1a 13 Si 1a 2.35 .
4 Mn 1a 14 P 1a 2.30 .
4 Mn 1a 15 P 1a 3.91 .
4 Mn 1a 16 P 1a 2.29 .
5 Mn 1a 6 Mn 1a 2.69 .
5 Mn 1a 7 Mn 1a 4.15 .
5 Mn 1a 8 Mn 1a 4.16 .
5 Mn 1a 9 Mn 1a 2.45 .
5 Mn 1a 10 Mn 1a 2.70 .
5 Mn 1a 11 Mn 1a 2.75 .
5 Mn 1a 12 Mn 1a 2.75 .
5 Mn 1a 13 Si 1a 2.30 .
5 Mn 1a 14 P 1a 2.37 .
5 Mn 1a 15 P 1a 2.31 .
5 Mn 1a 16 P 1a 3.53 .
6 Mn 1a 7 Mn 1a 4.16 .
6 Mn 1a 8 Mn 1a 4.12 .
6 Mn 1a 9 Mn 1a 2.75 .
6 Mn 1a 10 Mn 1a 2.45 .
6 Mn 1a 11 Mn 1a 2.75 .
6 Mn 1a 12 Mn 1a 2.74 .
6 Mn 1a 13 Si 1a 2.43 .
6 Mn 1a 14 P 1a 2.28 .
6 Mn 1a 15 P 1a 3.55 .
6 Mn 1a 16 P 1a 2.31 .
7 Mn 1a 8 Mn 1a 2.67 .
7 Mn 1a 9 Mn 1a 2.76 .
7 Mn 1a 10 Mn 1a 2.80 .
7 Mn 1a 11 Mn 1a 2.49 .
7 Mn 1a 12 Mn 1a 2.77 .
7 Mn 1a 13 Si 1a 3.49 .
7 Mn 1a 14 P 1a 2.32 .
7 Mn 1a 15 P 1a 2.26 .
7 Mn 1a 16 P 1a 2.39 .
8 Mn 1a 9 Mn 1a 2.84 .
8 Mn 1a 10 Mn 1a 2.79 .
8 Mn 1a 11 Mn 1a 2.72 .
8 Mn 1a 12 Mn 1a 2.47 .
8 Mn 1a 13 Si 1a 2.36 .
8 Mn 1a 14 P 1a 3.48 .
8 Mn 1a 15 P 1a 2.40 .
8 Mn 1a 16 P 1a 2.26 .
9 Mn 1a 10 Mn 1a 2.39 .
9 Mn 1a 11 Mn 1a 2.59 .
9 Mn 1a 12 Mn 1a 2.60 .
9 Mn 1a 13 Si 1a 2.36 .
9 Mn 1a 14 P 1a 3.49 .
9 Mn 1a 15 P 1a 2.39 .
9 Mn 1a 16 P 1a 3.83 .
10 Mn 1a 11 Mn 1a 2.63 .
10 Mn 1a 12 Mn 1a 2.62 .
10 Mn 1a 13 Si 1a 3.49 .
10 Mn 1a 14 P 1a 2.33 .
10 Mn 1a 15 P 1a 3.83 .
10 Mn 1a 16 P 1a 2.40 .
11 Mn 1a 12 Mn 1a 2.35 .
11 Mn 1a 13 Si 1a 3.81 .
11 Mn 1a 14 P 1a 2.40 .
11 Mn 1a 15 P 1a 2.32 .
11 Mn 1a 16 P 1a 3.55 .
12 Mn 1a 13 Si 1a 2.38 .
12 Mn 1a 14 P 1a 3.81 .
12 Mn 1a 15 P 1a 3.55 .
12 Mn 1a 16 P 1a 2.34 .
13 Si 1a 14 P 1a 3.79 .
13 Si 1a 15 P 1a 3.47 .
13 Si 1a 16 P 1a 3.46 .
14 P 1a 15 P 1a 3.41 .
14 P 1a 16 P 1a 3.43 .
15 P 1a 16 P 1a 3.76 .
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-1222102
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