Material:

V11FeB8

ID:

MMD-2210

Explore database:

Compounds with the same formula: V11FeB8 (1 entry found)
Compounds with the same elements: V-Fe-B (1 entry 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

monoclinic

Space group number

10

Hermann-Mauguin

P2/m

Hall

-P 2y

Point group

2/m

Structure data:

Normalized formula

V11FeB8

The number of formula units per unit cell

1

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

11

Structure search

MP

Lattice parameters:

a (Å)

5.6974

b (Å)

3.0294

c (Å)

11.3734

α (deg.)

90.000

β (deg.)

90.049

γ (deg.)

90.000

Volume (Å3)

196.304

Density (g/cm3)

5.944

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-705.3 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: V11FeB8

1 entry found

Compounds with the same elements: V-Fe-B

1 entry found

Binary compounds in V-Fe system

7 entries found

Binary compounds in V-B system

No entries found

Binary compounds in Fe-B system

14 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.50 μB/cell

Averaged magnetic moment

0.07 μB/atom

Magnetic polarization, Js = μ0Ms

0.09 T (= 71.6 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 V 2n 0.823113 0.500000 0.588148 0.04 . .
2 V 2n 0.821780 0.500000 0.089533 -0.01 . .
3 V 2n 0.176887 0.500000 0.411852 0.04 . .
4 V 2n 0.178220 0.500000 0.910467 -0.01 . .
5 V 2n 0.677557 0.500000 0.340745 0.01 . .
6 V 2n 0.677826 0.500000 0.837721 0.00 . .
7 V 2n 0.322443 0.500000 0.659255 0.01 . .
8 V 2n 0.322174 0.500000 0.162279 0.00 . .
9 V 1d 0.500000 0.000000 -0.000000 -0.00 . .
10 V 2m 0.000138 0.000000 0.251454 0.01 . .
11 V 2m 0.999862 0.000000 0.748546 0.01 . .
12 Fe 1g 0.500000 0.000000 0.500000 1.44 . .
13 B 2m 0.390171 0.000000 0.309104 -0.01 . .
14 B 2m 0.388697 0.000000 0.803551 0.00 . .
15 B 2m 0.609829 0.000000 0.690896 -0.01 . .
16 B 2m 0.611303 0.000000 0.196449 0.00 . .
17 B 2m 0.113767 0.000000 0.554876 -0.01 . .
18 B 2m 0.111040 0.000000 0.055618 0.00 . .
19 B 2m 0.886233 0.000000 0.445124 -0.01 . .
20 B 2m 0.888960 0.000000 0.944382 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 2n 2 V 2n 5.67 .
1 V 2n 3 V 2n 2.84 .
1 V 2n 4 V 2n 4.19 .
1 V 2n 5 V 2n 2.93 .
1 V 2n 6 V 2n 2.96 .
1 V 2n 7 V 2n 2.96 .
1 V 2n 8 V 2n 5.62 .
1 V 2n 9 V 1d 5.26 .
1 V 2n 10 V 2m 4.24 .
1 V 2n 11 V 2m 2.58 .
1 V 2n 12 Fe 1g 2.59 .
1 V 2n 13 B 2m 4.29 .
1 V 2n 14 B 2m 3.80 .
1 V 2n 15 B 2m 2.27 .
1 V 2n 16 B 2m 4.86 .
1 V 2n 17 B 2m 2.28 .
1 V 2n 18 B 2m 5.77 .
1 V 2n 19 B 2m 2.25 .
1 V 2n 20 B 2m 4.34 .
2 V 2n 3 V 2n 4.19 .
2 V 2n 4 V 2n 2.88 .
2 V 2n 5 V 2n 2.97 .
2 V 2n 6 V 2n 2.98 .
2 V 2n 7 V 2n 5.66 .
2 V 2n 8 V 2n 2.96 .
2 V 2n 9 V 1d 2.59 .
2 V 2n 10 V 2m 2.59 .
2 V 2n 11 V 2m 4.29 .
2 V 2n 12 Fe 1g 5.24 .
2 V 2n 13 B 2m 3.82 .
2 V 2n 14 B 2m 4.35 .
2 V 2n 15 B 2m 4.93 .
2 V 2n 16 B 2m 2.28 .
2 V 2n 17 B 2m 5.75 .
2 V 2n 18 B 2m 2.27 .
2 V 2n 19 B 2m 4.33 .
2 V 2n 20 B 2m 2.27 .
3 V 2n 4 V 2n 5.67 .
3 V 2n 5 V 2n 2.96 .
3 V 2n 6 V 2n 5.62 .
3 V 2n 7 V 2n 2.93 .
3 V 2n 8 V 2n 2.96 .
3 V 2n 9 V 1d 5.26 .
3 V 2n 10 V 2m 2.58 .
3 V 2n 11 V 2m 4.24 .
3 V 2n 12 Fe 1g 2.59 .
3 V 2n 13 B 2m 2.27 .
3 V 2n 14 B 2m 4.86 .
3 V 2n 15 B 2m 4.29 .
3 V 2n 16 B 2m 3.80 .
3 V 2n 17 B 2m 2.25 .
3 V 2n 18 B 2m 4.34 .
3 V 2n 19 B 2m 2.28 .
3 V 2n 20 B 2m 5.77 .
4 V 2n 5 V 2n 5.66 .
4 V 2n 6 V 2n 2.96 .
4 V 2n 7 V 2n 2.97 .
4 V 2n 8 V 2n 2.98 .
4 V 2n 9 V 1d 2.59 .
4 V 2n 10 V 2m 4.29 .
4 V 2n 11 V 2m 2.59 .
4 V 2n 12 Fe 1g 5.24 .
4 V 2n 13 B 2m 4.93 .
4 V 2n 14 B 2m 2.28 .
4 V 2n 15 B 2m 3.82 .
4 V 2n 16 B 2m 4.35 .
4 V 2n 17 B 2m 4.33 .
4 V 2n 18 B 2m 2.27 .
4 V 2n 19 B 2m 5.75 .
4 V 2n 20 B 2m 2.27 .
5 V 2n 6 V 2n 5.65 .
5 V 2n 7 V 2n 4.15 .
5 V 2n 8 V 2n 2.87 .
5 V 2n 9 V 1d 4.28 .
5 V 2n 10 V 2m 2.59 .
5 V 2n 11 V 2m 5.21 .
5 V 2n 12 Fe 1g 2.57 .
5 V 2n 13 B 2m 2.26 .
5 V 2n 14 B 2m 5.72 .
5 V 2n 15 B 2m 4.28 .
5 V 2n 16 B 2m 2.26 .
5 V 2n 17 B 2m 3.79 .
5 V 2n 18 B 2m 4.35 .
5 V 2n 19 B 2m 2.26 .
5 V 2n 20 B 2m 4.91 .
6 V 2n 7 V 2n 2.87 .
6 V 2n 8 V 2n 4.21 .
6 V 2n 9 V 1d 2.59 .
6 V 2n 10 V 2m 5.27 .
6 V 2n 11 V 2m 2.59 .
6 V 2n 12 Fe 1g 4.25 .
6 V 2n 13 B 2m 5.81 .
6 V 2n 14 B 2m 2.27 .
6 V 2n 15 B 2m 2.29 .
6 V 2n 16 B 2m 4.37 .
6 V 2n 17 B 2m 4.34 .
6 V 2n 18 B 2m 3.81 .
6 V 2n 19 B 2m 4.86 .
6 V 2n 20 B 2m 2.28 .
7 V 2n 8 V 2n 5.65 .
7 V 2n 9 V 1d 4.28 .
7 V 2n 10 V 2m 5.21 .
7 V 2n 11 V 2m 2.59 .
7 V 2n 12 Fe 1g 2.57 .
7 V 2n 13 B 2m 4.28 .
7 V 2n 14 B 2m 2.26 .
7 V 2n 15 B 2m 2.26 .
7 V 2n 16 B 2m 5.72 .
7 V 2n 17 B 2m 2.26 .
7 V 2n 18 B 2m 4.91 .
7 V 2n 19 B 2m 3.79 .
7 V 2n 20 B 2m 4.35 .
8 V 2n 9 V 1d 2.59 .
8 V 2n 10 V 2m 2.59 .
8 V 2n 11 V 2m 5.27 .
8 V 2n 12 Fe 1g 4.25 .
8 V 2n 13 B 2m 2.29 .
8 V 2n 14 B 2m 4.37 .
8 V 2n 15 B 2m 5.81 .
8 V 2n 16 B 2m 2.27 .
8 V 2n 17 B 2m 4.86 .
8 V 2n 18 B 2m 2.28 .
8 V 2n 19 B 2m 4.34 .
8 V 2n 20 B 2m 3.81 .
9 V 1d 10 V 2m 4.04 .
9 V 1d 11 V 2m 4.04 .
9 V 1d 12 Fe 1g 5.69 .
9 V 1d 13 B 2m 3.57 .
9 V 1d 14 B 2m 2.32 .
9 V 1d 15 B 2m 3.57 .
9 V 1d 16 B 2m 2.32 .
9 V 1d 17 B 2m 5.52 .
9 V 1d 18 B 2m 2.31 .
9 V 1d 19 B 2m 5.52 .
9 V 1d 20 B 2m 2.31 .
10 V 2m 11 V 2m 5.65 .
10 V 2m 12 Fe 1g 4.01 .
10 V 2m 13 B 2m 2.32 .
10 V 2m 14 B 2m 5.56 .
10 V 2m 15 B 2m 5.47 .
10 V 2m 16 B 2m 2.30 .
10 V 2m 17 B 2m 3.51 .
10 V 2m 18 B 2m 2.32 .
10 V 2m 19 B 2m 2.30 .
10 V 2m 20 B 2m 3.55 .
11 V 2m 12 Fe 1g 4.01 .
11 V 2m 13 B 2m 5.47 .
11 V 2m 14 B 2m 2.30 .
11 V 2m 15 B 2m 2.32 .
11 V 2m 16 B 2m 5.56 .
11 V 2m 17 B 2m 2.30 .
11 V 2m 18 B 2m 3.55 .
11 V 2m 19 B 2m 3.51 .
11 V 2m 20 B 2m 2.32 .
12 Fe 1g 13 B 2m 2.26 .
12 Fe 1g 14 B 2m 3.51 .
12 Fe 1g 15 B 2m 2.26 .
12 Fe 1g 16 B 2m 3.51 .
12 Fe 1g 17 B 2m 2.29 .
12 Fe 1g 18 B 2m 5.52 .
12 Fe 1g 19 B 2m 2.29 .
12 Fe 1g 20 B 2m 5.52 .
13 B 2m 14 B 2m 5.62 .
13 B 2m 15 B 2m 4.52 .
13 B 2m 16 B 2m 1.80 .
13 B 2m 17 B 2m 3.21 .
13 B 2m 18 B 2m 3.29 .
13 B 2m 19 B 2m 3.22 .
13 B 2m 20 B 2m 5.03 .
14 B 2m 15 B 2m 1.80 .
14 B 2m 16 B 2m 4.64 .
14 B 2m 17 B 2m 3.23 .
14 B 2m 18 B 2m 3.28 .
14 B 2m 19 B 2m 4.97 .
14 B 2m 20 B 2m 3.27 .
15 B 2m 16 B 2m 5.62 .
15 B 2m 17 B 2m 3.22 .
15 B 2m 18 B 2m 5.03 .
15 B 2m 19 B 2m 3.21 .
15 B 2m 20 B 2m 3.29 .
16 B 2m 17 B 2m 4.97 .
16 B 2m 18 B 2m 3.27 .
16 B 2m 19 B 2m 3.23 .
16 B 2m 20 B 2m 3.28 .
17 B 2m 18 B 2m 5.68 .
17 B 2m 19 B 2m 1.80 .
17 B 2m 20 B 2m 4.61 .
18 B 2m 19 B 2m 4.61 .
18 B 2m 20 B 2m 1.79 .
19 B 2m 20 B 2m 5.68 .
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-1216907
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