Material:

Mn(VSi3)2

ID:

MMD-2913

Explore database:

Compounds with the same formula: Mn(VSi3)2 (1 entry found)
Compounds with the same elements: Mn-V-Si (4 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

orthorhombic

Space group number

21

Hermann-Mauguin

C222

Hall

C 2 2

Point group

222

Structure data:

Normalized formula

Mn(VSi3)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

4.4599

b (Å)

7.8119

c (Å)

6.3555

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

221.427

Density (g/cm3)

4.880

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-425.5 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: Mn(VSi3)2

1 entry found

Compounds with the same elements: Mn-V-Si

4 entries found

Binary compounds in Mn-V system

3 entries found

Binary compounds in Mn-Si system

11 entries found

Binary compounds in V-Si system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.45 μB/cell

Averaged magnetic moment

0.08 μB/atom

Magnetic polarization, Js = μ0Ms

0.08 T (= 63.7 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 2b 0.500000 0.000000 0.000000 0.55 . .
2 Mn 2b 0.000000 0.500000 0.000000 0.55 . .
3 V 4k 0.750000 0.250000 0.669944 0.10 . .
4 V 4k 0.250000 0.250000 0.330056 0.10 . .
5 V 4k 0.250000 0.750000 0.669944 0.10 . .
6 V 4k 0.750000 0.750000 0.330056 0.10 . .
7 Si 4g 0.500000 0.335012 0.000000 -0.01 . .
8 Si 4g 0.247228 0.081748 0.667611 -0.01 . .
9 Si 4g 0.752772 0.081748 0.332389 -0.01 . .
10 Si 4g 0.000000 0.164988 0.000000 -0.01 . .
11 Si 8l 0.252772 0.418252 0.667611 -0.01 . .
12 Si 8l 0.747228 0.418252 0.332389 -0.01 . .
13 Si 8l 0.000000 0.835012 0.000000 -0.01 . .
14 Si 8l 0.747228 0.581748 0.667611 -0.01 . .
15 Si 8l 0.252772 0.581748 0.332389 -0.01 . .
16 Si 8l 0.500000 0.664988 0.000000 -0.01 . .
17 Si 8l 0.752772 0.918252 0.667611 -0.01 . .
18 Si 8l 0.247228 0.918252 0.332389 -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 2b 2 Mn 2b 4.50 .
1 Mn 2b 3 V 4k 3.08 .
1 Mn 2b 4 V 4k 3.08 .
1 Mn 2b 5 V 4k 3.08 .
1 Mn 2b 6 V 4k 3.08 .
1 Mn 2b 7 Si 4g 2.62 .
1 Mn 2b 8 Si 4g 2.48 .
1 Mn 2b 9 Si 4g 2.48 .
1 Mn 2b 10 Si 4g 2.58 .
1 Mn 2b 11 Si 8l 4.04 .
1 Mn 2b 12 Si 8l 4.04 .
1 Mn 2b 13 Si 8l 2.58 .
1 Mn 2b 14 Si 8l 4.04 .
1 Mn 2b 15 Si 8l 4.04 .
1 Mn 2b 16 Si 8l 2.62 .
1 Mn 2b 17 Si 8l 2.48 .
1 Mn 2b 18 Si 8l 2.48 .
2 Mn 2b 3 V 4k 3.08 .
2 Mn 2b 4 V 4k 3.08 .
2 Mn 2b 5 V 4k 3.08 .
2 Mn 2b 6 V 4k 3.08 .
2 Mn 2b 7 Si 4g 2.58 .
2 Mn 2b 8 Si 4g 4.04 .
2 Mn 2b 9 Si 4g 4.04 .
2 Mn 2b 10 Si 4g 2.62 .
2 Mn 2b 11 Si 8l 2.48 .
2 Mn 2b 12 Si 8l 2.48 .
2 Mn 2b 13 Si 8l 2.62 .
2 Mn 2b 14 Si 8l 2.48 .
2 Mn 2b 15 Si 8l 2.48 .
2 Mn 2b 16 Si 8l 2.58 .
2 Mn 2b 17 Si 8l 4.04 .
2 Mn 2b 18 Si 8l 4.04 .
3 V 4k 4 V 4k 3.10 .
3 V 4k 5 V 4k 4.50 .
3 V 4k 6 V 4k 4.46 .
3 V 4k 7 Si 4g 2.47 .
3 V 4k 8 Si 4g 2.58 .
3 V 4k 9 Si 4g 2.52 .
3 V 4k 10 Si 4g 2.47 .
3 V 4k 11 Si 8l 2.58 .
3 V 4k 12 Si 8l 2.52 .
3 V 4k 13 Si 8l 4.02 .
3 V 4k 14 Si 8l 2.59 .
3 V 4k 15 Si 8l 4.03 .
3 V 4k 16 Si 8l 4.02 .
3 V 4k 17 Si 8l 2.59 .
3 V 4k 18 Si 8l 4.03 .
4 V 4k 5 V 4k 4.46 .
4 V 4k 6 V 4k 4.50 .
4 V 4k 7 Si 4g 2.47 .
4 V 4k 8 Si 4g 2.52 .
4 V 4k 9 Si 4g 2.58 .
4 V 4k 10 Si 4g 2.47 .
4 V 4k 11 Si 8l 2.52 .
4 V 4k 12 Si 8l 2.58 .
4 V 4k 13 Si 8l 4.02 .
4 V 4k 14 Si 8l 4.03 .
4 V 4k 15 Si 8l 2.59 .
4 V 4k 16 Si 8l 4.02 .
4 V 4k 17 Si 8l 4.03 .
4 V 4k 18 Si 8l 2.59 .
5 V 4k 6 V 4k 3.10 .
5 V 4k 7 Si 4g 4.02 .
5 V 4k 8 Si 4g 2.59 .
5 V 4k 9 Si 4g 4.03 .
5 V 4k 10 Si 4g 4.02 .
5 V 4k 11 Si 8l 2.59 .
5 V 4k 12 Si 8l 4.03 .
5 V 4k 13 Si 8l 2.47 .
5 V 4k 14 Si 8l 2.58 .
5 V 4k 15 Si 8l 2.52 .
5 V 4k 16 Si 8l 2.47 .
5 V 4k 17 Si 8l 2.58 .
5 V 4k 18 Si 8l 2.52 .
6 V 4k 7 Si 4g 4.02 .
6 V 4k 8 Si 4g 4.03 .
6 V 4k 9 Si 4g 2.59 .
6 V 4k 10 Si 4g 4.02 .
6 V 4k 11 Si 8l 4.03 .
6 V 4k 12 Si 8l 2.59 .
6 V 4k 13 Si 8l 2.47 .
6 V 4k 14 Si 8l 2.52 .
6 V 4k 15 Si 8l 2.58 .
6 V 4k 16 Si 8l 2.47 .
6 V 4k 17 Si 8l 2.52 .
6 V 4k 18 Si 8l 2.58 .
7 Si 4g 8 Si 4g 3.11 .
7 Si 4g 9 Si 4g 3.11 .
7 Si 4g 10 Si 4g 2.60 .
7 Si 4g 11 Si 8l 2.47 .
7 Si 4g 12 Si 8l 2.47 .
7 Si 4g 13 Si 8l 4.50 .
7 Si 4g 14 Si 8l 3.06 .
7 Si 4g 15 Si 8l 3.06 .
7 Si 4g 16 Si 8l 2.58 .
7 Si 4g 17 Si 8l 4.04 .
7 Si 4g 18 Si 8l 4.04 .
8 Si 4g 9 Si 4g 3.07 .
8 Si 4g 10 Si 4g 2.47 .
8 Si 4g 11 Si 8l 2.63 .
8 Si 4g 12 Si 8l 4.05 .
8 Si 4g 13 Si 8l 3.06 .
8 Si 4g 14 Si 8l 4.50 .
8 Si 4g 15 Si 8l 4.45 .
8 Si 4g 16 Si 8l 4.04 .
8 Si 4g 17 Si 8l 2.55 .
8 Si 4g 18 Si 8l 2.48 .
9 Si 4g 10 Si 4g 2.47 .
9 Si 4g 11 Si 8l 4.05 .
9 Si 4g 12 Si 8l 2.63 .
9 Si 4g 13 Si 8l 3.06 .
9 Si 4g 14 Si 8l 4.45 .
9 Si 4g 15 Si 8l 4.50 .
9 Si 4g 16 Si 8l 4.04 .
9 Si 4g 17 Si 8l 2.48 .
9 Si 4g 18 Si 8l 2.55 .
10 Si 4g 11 Si 8l 3.11 .
10 Si 4g 12 Si 8l 3.11 .
10 Si 4g 13 Si 8l 2.58 .
10 Si 4g 14 Si 8l 4.04 .
10 Si 4g 15 Si 8l 4.04 .
10 Si 4g 16 Si 8l 4.50 .
10 Si 4g 17 Si 8l 3.06 .
10 Si 4g 18 Si 8l 3.06 .
11 Si 8l 12 Si 8l 3.07 .
11 Si 8l 13 Si 8l 4.04 .
11 Si 8l 14 Si 8l 2.55 .
11 Si 8l 15 Si 8l 2.48 .
11 Si 8l 16 Si 8l 3.06 .
11 Si 8l 17 Si 8l 4.50 .
11 Si 8l 18 Si 8l 4.45 .
12 Si 8l 13 Si 8l 4.04 .
12 Si 8l 14 Si 8l 2.48 .
12 Si 8l 15 Si 8l 2.55 .
12 Si 8l 16 Si 8l 3.06 .
12 Si 8l 17 Si 8l 4.45 .
12 Si 8l 18 Si 8l 4.50 .
13 Si 8l 14 Si 8l 3.11 .
13 Si 8l 15 Si 8l 3.11 .
13 Si 8l 16 Si 8l 2.60 .
13 Si 8l 17 Si 8l 2.47 .
13 Si 8l 18 Si 8l 2.47 .
14 Si 8l 15 Si 8l 3.07 .
14 Si 8l 16 Si 8l 2.47 .
14 Si 8l 17 Si 8l 2.63 .
14 Si 8l 18 Si 8l 4.05 .
15 Si 8l 16 Si 8l 2.47 .
15 Si 8l 17 Si 8l 4.05 .
15 Si 8l 18 Si 8l 2.63 .
16 Si 8l 17 Si 8l 3.11 .
16 Si 8l 18 Si 8l 3.11 .
17 Si 8l 18 Si 8l 3.07 .
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-1221935
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