Material:

Mn8Nb3Si

ID:

MMD-2903

Explore database:

Compounds with the same formula: Mn8Nb3Si (1 entry found)
Compounds with the same elements: Mn-Nb-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

trigonal

Space group number

156

Hermann-Mauguin

P3m1

Hall

P 3 -2"

Point group

3m

Structure data:

Normalized formula

Mn8Nb3Si

The number of formula units per unit cell

1

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

4.7637

b (Å)

4.7637

c (Å)

7.8187

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

153.658

Density (g/cm3)

8.065

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-161.4 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: Mn8Nb3Si

1 entry found

Compounds with the same elements: Mn-Nb-Si

3 entries found

Binary compounds in Mn-Nb system

1 entry found

Binary compounds in Mn-Si system

11 entries found

Binary compounds in Nb-Si system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.65 μB/cell

Averaged magnetic moment

0.14 μB/atom

Magnetic polarization, Js = μ0Ms

0.13 T (= 103.5 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 1b 0.333333 0.666667 0.502536 0.45 . .
2 Mn 1b 0.333333 0.666667 0.009595 0.90 . .
3 Mn 3d 0.504330 0.008660 0.746736 0.19 . .
4 Mn 3d 0.504330 0.495670 0.746736 0.19 . .
5 Mn 3d 0.991340 0.495670 0.746736 0.19 . .
6 Mn 3d 0.159747 0.319495 0.252579 -0.06 . .
7 Mn 3d 0.159747 0.840253 0.252579 -0.06 . .
8 Mn 3d 0.680505 0.840253 0.252579 -0.06 . .
9 Nb 1c 0.666667 0.333333 0.443309 -0.04 . .
10 Nb 1c 0.666667 0.333333 0.065884 -0.03 . .
11 Nb 1a 0.000000 0.000000 0.918794 -0.03 . .
12 Si 1a 0.000000 0.000000 0.561850 -0.01 . .
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 1b 2 Mn 1b 3.85 .
1 Mn 1b 3 Mn 3d 2.37 .
1 Mn 1b 4 Mn 3d 2.37 .
1 Mn 1b 5 Mn 3d 2.37 .
1 Mn 1b 6 Mn 3d 2.42 .
1 Mn 1b 7 Mn 3d 2.42 .
1 Mn 1b 8 Mn 3d 2.42 .
1 Mn 1b 9 Nb 1c 2.79 .
1 Mn 1b 10 Nb 1c 4.38 .
1 Mn 1b 11 Nb 1a 4.26 .
1 Mn 1b 12 Si 1a 2.79 .
2 Mn 1b 3 Mn 3d 2.49 .
2 Mn 1b 4 Mn 3d 2.49 .
2 Mn 1b 5 Mn 3d 2.49 .
2 Mn 1b 6 Mn 3d 2.38 .
2 Mn 1b 7 Mn 3d 2.38 .
2 Mn 1b 8 Mn 3d 2.38 .
2 Mn 1b 9 Nb 1c 4.37 .
2 Mn 1b 10 Nb 1c 2.79 .
2 Mn 1b 11 Nb 1a 2.84 .
2 Mn 1b 12 Si 1a 4.45 .
3 Mn 3d 4 Mn 3d 2.32 .
3 Mn 3d 5 Mn 3d 2.32 .
3 Mn 3d 6 Mn 3d 4.72 .
3 Mn 3d 7 Mn 3d 4.12 .
3 Mn 3d 8 Mn 3d 4.12 .
3 Mn 3d 9 Nb 1c 2.72 .
3 Mn 3d 10 Nb 1c 2.83 .
3 Mn 3d 11 Nb 1a 2.74 .
3 Mn 3d 12 Si 1a 2.79 .
4 Mn 3d 5 Mn 3d 2.32 .
4 Mn 3d 6 Mn 3d 4.12 .
4 Mn 3d 7 Mn 3d 4.72 .
4 Mn 3d 8 Mn 3d 4.12 .
4 Mn 3d 9 Nb 1c 2.72 .
4 Mn 3d 10 Nb 1c 2.83 .
4 Mn 3d 11 Nb 1a 2.74 .
4 Mn 3d 12 Si 1a 2.79 .
5 Mn 3d 6 Mn 3d 4.12 .
5 Mn 3d 7 Mn 3d 4.12 .
5 Mn 3d 8 Mn 3d 4.72 .
5 Mn 3d 9 Nb 1c 2.72 .
5 Mn 3d 10 Nb 1c 2.83 .
5 Mn 3d 11 Nb 1a 2.74 .
5 Mn 3d 12 Si 1a 2.79 .
6 Mn 3d 7 Mn 3d 2.28 .
6 Mn 3d 8 Mn 3d 2.28 .
6 Mn 3d 9 Nb 1c 2.81 .
6 Mn 3d 10 Nb 1c 2.79 .
6 Mn 3d 11 Nb 1a 2.92 .
6 Mn 3d 12 Si 1a 2.75 .
7 Mn 3d 8 Mn 3d 2.28 .
7 Mn 3d 9 Nb 1c 2.81 .
7 Mn 3d 10 Nb 1c 2.79 .
7 Mn 3d 11 Nb 1a 2.92 .
7 Mn 3d 12 Si 1a 2.75 .
8 Mn 3d 9 Nb 1c 2.81 .
8 Mn 3d 10 Nb 1c 2.79 .
8 Mn 3d 11 Nb 1a 2.92 .
8 Mn 3d 12 Si 1a 2.75 .
9 Nb 1c 10 Nb 1c 2.95 .
9 Nb 1c 11 Nb 1a 4.62 .
9 Nb 1c 12 Si 1a 2.90 .
10 Nb 1c 11 Nb 1a 2.98 .
10 Nb 1c 12 Si 1a 4.75 .
11 Nb 1a 12 Si 1a 2.79 .
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-1221787
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