Material:

VFe3Si4

ID:

MMD-2196

Explore database:

Compounds with the same formula: VFe3Si4 (1 entry found)
Compounds with the same elements: V-Fe-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

trigonal

Space group number

146

Hermann-Mauguin

R3

Hall

R 3

Point group

3

Structure data:

Normalized formula

VFe3Si4

The number of formula units per unit cell

3

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.3788

b (Å)

6.3788

c (Å)

7.9173

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

278.988

Density (g/cm3)

5.907

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-451.2 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: VFe3Si4

1 entry found

Compounds with the same elements: V-Fe-Si

4 entries found

Binary compounds in V-Fe system

7 entries found

Binary compounds in V-Si system

No entries found

Binary compounds in Fe-Si system

47 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 V 3a 0.333333 0.666667 0.302780 0.00 . .
2 V 3a 0.000000 0.000000 0.636114 -0.00 . .
3 V 3a 0.666667 0.333333 0.969447 0.00 . .
4 Fe 9b 0.249871 0.267338 0.120574 -0.00 . .
5 Fe 9b 0.399329 0.315867 0.453908 -0.00 . .
6 Fe 9b 0.684133 0.083462 0.453908 -0.00 . .
7 Fe 9b 0.916538 0.600671 0.453908 -0.00 . .
8 Fe 9b 0.065996 0.649200 0.787241 -0.00 . .
9 Fe 9b 0.350800 0.416795 0.787241 -0.00 . .
10 Fe 9b 0.583205 0.934004 0.787241 -0.00 . .
11 Fe 9b 0.732662 0.982534 0.120574 -0.00 . .
12 Fe 9b 0.017466 0.750129 0.120574 -0.00 . .
13 Si 3a 0.000000 0.000000 0.333955 0.00 . .
14 Si 3a 0.104670 0.405315 0.556070 0.00 . .
15 Si 3a 0.928018 0.366021 0.222736 0.00 . .
16 Si 9b 0.633979 0.561997 0.222736 0.00 . .
17 Si 9b 0.666667 0.333333 0.667288 0.00 . .
18 Si 9b 0.771337 0.738649 0.889403 0.00 . .
19 Si 9b 0.594685 0.699355 0.556070 0.00 . .
20 Si 9b 0.300645 0.895330 0.556070 0.00 . .
21 Si 9b 0.333333 0.666667 0.000622 0.00 . .
22 Si 9b 0.438003 0.071982 0.222736 0.00 . .
23 Si 9b 0.261351 0.032688 0.889403 0.00 . .
24 Si 9b 0.967312 0.228663 0.889403 0.00 . .
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 V 3a 2 V 3a 4.53 .
1 V 3a 3 V 3a 4.53 .
1 V 3a 4 Fe 9b 2.74 .
1 V 3a 5 Fe 9b 2.75 .
1 V 3a 6 Fe 9b 2.75 .
1 V 3a 7 Fe 9b 2.75 .
1 V 3a 8 Fe 9b 4.18 .
1 V 3a 9 Fe 9b 4.18 .
1 V 3a 10 Fe 9b 4.18 .
1 V 3a 11 Fe 9b 2.74 .
1 V 3a 12 Fe 9b 2.74 .
1 V 3a 13 Si 3a 3.69 .
1 V 3a 14 Si 3a 2.55 .
1 V 3a 15 Si 3a 2.41 .
1 V 3a 16 Si 9b 2.41 .
1 V 3a 17 Si 9b 4.68 .
1 V 3a 18 Si 9b 4.18 .
1 V 3a 19 Si 9b 2.55 .
1 V 3a 20 Si 9b 2.55 .
1 V 3a 21 Si 9b 2.39 .
1 V 3a 22 Si 9b 2.41 .
1 V 3a 23 Si 9b 4.18 .
1 V 3a 24 Si 9b 4.18 .
2 V 3a 3 V 3a 4.53 .
2 V 3a 4 Fe 9b 4.18 .
2 V 3a 5 Fe 9b 2.74 .
2 V 3a 6 Fe 9b 2.74 .
2 V 3a 7 Fe 9b 2.74 .
2 V 3a 8 Fe 9b 2.75 .
2 V 3a 9 Fe 9b 2.75 .
2 V 3a 10 Fe 9b 2.75 .
2 V 3a 11 Fe 9b 4.18 .
2 V 3a 12 Fe 9b 4.18 .
2 V 3a 13 Si 3a 2.39 .
2 V 3a 14 Si 3a 2.41 .
2 V 3a 15 Si 3a 4.18 .
2 V 3a 16 Si 9b 4.18 .
2 V 3a 17 Si 9b 3.69 .
2 V 3a 18 Si 9b 2.55 .
2 V 3a 19 Si 9b 2.41 .
2 V 3a 20 Si 9b 2.41 .
2 V 3a 21 Si 9b 4.68 .
2 V 3a 22 Si 9b 4.18 .
2 V 3a 23 Si 9b 2.55 .
2 V 3a 24 Si 9b 2.55 .
3 V 3a 4 Fe 9b 2.75 .
3 V 3a 5 Fe 9b 4.18 .
3 V 3a 6 Fe 9b 4.18 .
3 V 3a 7 Fe 9b 4.18 .
3 V 3a 8 Fe 9b 2.74 .
3 V 3a 9 Fe 9b 2.74 .
3 V 3a 10 Fe 9b 2.74 .
3 V 3a 11 Fe 9b 2.75 .
3 V 3a 12 Fe 9b 2.75 .
3 V 3a 13 Si 3a 4.68 .
3 V 3a 14 Si 3a 4.18 .
3 V 3a 15 Si 3a 2.55 .
3 V 3a 16 Si 9b 2.55 .
3 V 3a 17 Si 9b 2.39 .
3 V 3a 18 Si 9b 2.41 .
3 V 3a 19 Si 9b 4.18 .
3 V 3a 20 Si 9b 4.18 .
3 V 3a 21 Si 9b 3.69 .
3 V 3a 22 Si 9b 2.55 .
3 V 3a 23 Si 9b 2.41 .
3 V 3a 24 Si 9b 2.41 .
4 Fe 9b 5 Fe 9b 2.77 .
4 Fe 9b 6 Fe 9b 4.14 .
4 Fe 9b 7 Fe 9b 4.53 .
4 Fe 9b 8 Fe 9b 4.14 .
4 Fe 9b 9 Fe 9b 2.77 .
4 Fe 9b 10 Fe 9b 4.53 .
4 Fe 9b 11 Fe 9b 2.86 .
4 Fe 9b 12 Fe 9b 2.86 .
4 Fe 9b 13 Si 3a 2.36 .
4 Fe 9b 14 Si 3a 3.79 .
4 Fe 9b 15 Si 3a 2.56 .
4 Fe 9b 16 Si 9b 2.36 .
4 Fe 9b 17 Si 9b 4.36 .
4 Fe 9b 18 Si 9b 3.67 .
4 Fe 9b 19 Si 9b 4.27 .
4 Fe 9b 20 Si 9b 4.29 .
4 Fe 9b 21 Si 9b 2.51 .
4 Fe 9b 22 Si 9b 2.27 .
4 Fe 9b 23 Si 9b 2.39 .
4 Fe 9b 24 Si 9b 2.49 .
5 Fe 9b 6 Fe 9b 2.86 .
5 Fe 9b 7 Fe 9b 2.86 .
5 Fe 9b 8 Fe 9b 4.53 .
5 Fe 9b 9 Fe 9b 2.77 .
5 Fe 9b 10 Fe 9b 4.14 .
5 Fe 9b 11 Fe 9b 4.53 .
5 Fe 9b 12 Fe 9b 4.14 .
5 Fe 9b 13 Si 3a 2.51 .
5 Fe 9b 14 Si 3a 2.36 .
5 Fe 9b 15 Si 3a 3.67 .
5 Fe 9b 16 Si 9b 2.39 .
5 Fe 9b 17 Si 9b 2.36 .
5 Fe 9b 18 Si 9b 4.29 .
5 Fe 9b 19 Si 9b 2.27 .
5 Fe 9b 20 Si 9b 2.56 .
5 Fe 9b 21 Si 9b 4.36 .
5 Fe 9b 22 Si 9b 2.49 .
5 Fe 9b 23 Si 9b 3.79 .
5 Fe 9b 24 Si 9b 4.27 .
6 Fe 9b 7 Fe 9b 2.86 .
6 Fe 9b 8 Fe 9b 4.14 .
6 Fe 9b 9 Fe 9b 4.53 .
6 Fe 9b 10 Fe 9b 2.77 .
6 Fe 9b 11 Fe 9b 2.77 .
6 Fe 9b 12 Fe 9b 4.53 .
6 Fe 9b 13 Si 3a 2.51 .
6 Fe 9b 14 Si 3a 2.56 .
6 Fe 9b 15 Si 3a 2.49 .
6 Fe 9b 16 Si 9b 3.67 .
6 Fe 9b 17 Si 9b 2.36 .
6 Fe 9b 18 Si 9b 4.27 .
6 Fe 9b 19 Si 9b 2.36 .
6 Fe 9b 20 Si 9b 2.27 .
6 Fe 9b 21 Si 9b 4.36 .
6 Fe 9b 22 Si 9b 2.39 .
6 Fe 9b 23 Si 9b 4.29 .
6 Fe 9b 24 Si 9b 3.79 .
7 Fe 9b 8 Fe 9b 2.77 .
7 Fe 9b 9 Fe 9b 4.14 .
7 Fe 9b 10 Fe 9b 4.53 .
7 Fe 9b 11 Fe 9b 4.14 .
7 Fe 9b 12 Fe 9b 2.77 .
7 Fe 9b 13 Si 3a 2.51 .
7 Fe 9b 14 Si 3a 2.27 .
7 Fe 9b 15 Si 3a 2.39 .
7 Fe 9b 16 Si 9b 2.49 .
7 Fe 9b 17 Si 9b 2.36 .
7 Fe 9b 18 Si 9b 3.79 .
7 Fe 9b 19 Si 9b 2.56 .
7 Fe 9b 20 Si 9b 2.36 .
7 Fe 9b 21 Si 9b 4.36 .
7 Fe 9b 22 Si 9b 3.67 .
7 Fe 9b 23 Si 9b 4.27 .
7 Fe 9b 24 Si 9b 4.29 .
8 Fe 9b 9 Fe 9b 2.86 .
8 Fe 9b 10 Fe 9b 2.86 .
8 Fe 9b 11 Fe 9b 4.53 .
8 Fe 9b 12 Fe 9b 2.77 .
8 Fe 9b 13 Si 3a 4.36 .
8 Fe 9b 14 Si 3a 2.49 .
8 Fe 9b 15 Si 3a 3.79 .
8 Fe 9b 16 Si 9b 4.27 .
8 Fe 9b 17 Si 9b 2.51 .
8 Fe 9b 18 Si 9b 2.36 .
8 Fe 9b 19 Si 9b 3.67 .
8 Fe 9b 20 Si 9b 2.39 .
8 Fe 9b 21 Si 9b 2.36 .
8 Fe 9b 22 Si 9b 4.29 .
8 Fe 9b 23 Si 9b 2.27 .
8 Fe 9b 24 Si 9b 2.56 .
9 Fe 9b 10 Fe 9b 2.86 .
9 Fe 9b 11 Fe 9b 4.14 .
9 Fe 9b 12 Fe 9b 4.53 .
9 Fe 9b 13 Si 3a 4.36 .
9 Fe 9b 14 Si 3a 2.39 .
9 Fe 9b 15 Si 3a 4.29 .
9 Fe 9b 16 Si 9b 3.79 .
9 Fe 9b 17 Si 9b 2.51 .
9 Fe 9b 18 Si 9b 2.56 .
9 Fe 9b 19 Si 9b 2.49 .
9 Fe 9b 20 Si 9b 3.67 .
9 Fe 9b 21 Si 9b 2.36 .
9 Fe 9b 22 Si 9b 4.27 .
9 Fe 9b 23 Si 9b 2.36 .
9 Fe 9b 24 Si 9b 2.27 .
10 Fe 9b 11 Fe 9b 2.77 .
10 Fe 9b 12 Fe 9b 4.14 .
10 Fe 9b 13 Si 3a 4.36 .
10 Fe 9b 14 Si 3a 3.67 .
10 Fe 9b 15 Si 3a 4.27 .
10 Fe 9b 16 Si 9b 4.29 .
10 Fe 9b 17 Si 9b 2.51 .
10 Fe 9b 18 Si 9b 2.27 .
10 Fe 9b 19 Si 9b 2.39 .
10 Fe 9b 20 Si 9b 2.49 .
10 Fe 9b 21 Si 9b 2.36 .
10 Fe 9b 22 Si 9b 3.79 .
10 Fe 9b 23 Si 9b 2.56 .
10 Fe 9b 24 Si 9b 2.36 .
11 Fe 9b 12 Fe 9b 2.86 .
11 Fe 9b 13 Si 3a 2.36 .
11 Fe 9b 14 Si 3a 4.29 .
11 Fe 9b 15 Si 3a 2.27 .
11 Fe 9b 16 Si 9b 2.56 .
11 Fe 9b 17 Si 9b 4.36 .
11 Fe 9b 18 Si 9b 2.49 .
11 Fe 9b 19 Si 9b 3.79 .
11 Fe 9b 20 Si 9b 4.27 .
11 Fe 9b 21 Si 9b 2.51 .
11 Fe 9b 22 Si 9b 2.36 .
11 Fe 9b 23 Si 9b 3.67 .
11 Fe 9b 24 Si 9b 2.39 .
12 Fe 9b 13 Si 3a 2.36 .
12 Fe 9b 14 Si 3a 4.27 .
12 Fe 9b 15 Si 3a 2.36 .
12 Fe 9b 16 Si 9b 2.27 .
12 Fe 9b 17 Si 9b 4.36 .
12 Fe 9b 18 Si 9b 2.39 .
12 Fe 9b 19 Si 9b 4.29 .
12 Fe 9b 20 Si 9b 3.79 .
12 Fe 9b 21 Si 9b 2.51 .
12 Fe 9b 22 Si 9b 2.56 .
12 Fe 9b 23 Si 9b 2.49 .
12 Fe 9b 24 Si 9b 3.67 .
13 Si 3a 14 Si 3a 2.91 .
13 Si 3a 15 Si 3a 2.74 .
13 Si 3a 16 Si 9b 2.74 .
13 Si 3a 17 Si 9b 4.53 .
13 Si 3a 18 Si 9b 3.86 .
13 Si 3a 19 Si 9b 2.91 .
13 Si 3a 20 Si 9b 2.91 .
13 Si 3a 21 Si 9b 4.53 .
13 Si 3a 22 Si 9b 2.74 .
13 Si 3a 23 Si 9b 3.86 .
13 Si 3a 24 Si 9b 3.86 .
14 Si 3a 15 Si 3a 2.83 .
14 Si 3a 16 Si 9b 4.00 .
14 Si 3a 17 Si 9b 2.74 .
14 Si 3a 18 Si 9b 4.53 .
14 Si 3a 19 Si 9b 2.72 .
14 Si 3a 20 Si 9b 2.72 .
14 Si 3a 21 Si 9b 3.86 .
14 Si 3a 22 Si 9b 4.53 .
14 Si 3a 23 Si 9b 4.00 .
14 Si 3a 24 Si 9b 2.83 .
15 Si 3a 16 Si 9b 2.72 .
15 Si 3a 17 Si 9b 3.86 .
15 Si 3a 18 Si 9b 4.00 .
15 Si 3a 19 Si 9b 4.53 .
15 Si 3a 20 Si 9b 4.00 .
15 Si 3a 21 Si 9b 2.91 .
15 Si 3a 22 Si 9b 2.72 .
15 Si 3a 23 Si 9b 4.53 .
15 Si 3a 24 Si 9b 2.83 .
16 Si 9b 17 Si 9b 3.86 .
16 Si 9b 18 Si 9b 2.83 .
16 Si 9b 19 Si 9b 2.83 .
16 Si 9b 20 Si 9b 4.53 .
16 Si 9b 21 Si 9b 2.91 .
16 Si 9b 22 Si 9b 2.72 .
16 Si 9b 23 Si 9b 4.00 .
16 Si 9b 24 Si 9b 4.53 .
17 Si 9b 18 Si 9b 2.91 .
17 Si 9b 19 Si 9b 2.74 .
17 Si 9b 20 Si 9b 2.74 .
17 Si 9b 21 Si 9b 4.53 .
17 Si 9b 22 Si 9b 3.86 .
17 Si 9b 23 Si 9b 2.91 .
17 Si 9b 24 Si 9b 2.91 .
18 Si 9b 19 Si 9b 2.83 .
18 Si 9b 20 Si 9b 4.00 .
18 Si 9b 21 Si 9b 2.74 .
18 Si 9b 22 Si 9b 4.53 .
18 Si 9b 23 Si 9b 2.72 .
18 Si 9b 24 Si 9b 2.72 .
19 Si 9b 20 Si 9b 2.72 .
19 Si 9b 21 Si 9b 3.86 .
19 Si 9b 22 Si 9b 4.00 .
19 Si 9b 23 Si 9b 4.53 .
19 Si 9b 24 Si 9b 4.00 .
20 Si 9b 21 Si 9b 3.86 .
20 Si 9b 22 Si 9b 2.83 .
20 Si 9b 23 Si 9b 2.83 .
20 Si 9b 24 Si 9b 4.53 .
21 Si 9b 22 Si 9b 2.91 .
21 Si 9b 23 Si 9b 2.74 .
21 Si 9b 24 Si 9b 2.74 .
22 Si 9b 23 Si 9b 2.83 .
22 Si 9b 24 Si 9b 4.00 .
23 Si 9b 24 Si 9b 2.72 .
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:


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-1216327
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