Material:

Y3Ni13B2

ID:

MMD-3448

Explore database:

Compounds with the same formula: Y3Ni13B2 (1 entry found)
Compounds with the same elements: Y-Ni-B (6 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

hexagonal

Space group number

191

Hermann-Mauguin

P6/mmm

Hall

-P 6 2

Point group

6/mmm

Structure data:

Normalized formula

Y3Ni13B2

The number of formula units per unit cell

1

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

4.9397

b (Å)

4.9397

c (Å)

10.8952

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

230.228

Density (g/cm3)

7.583

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-429.3 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: Y3Ni13B2

1 entry found

Compounds with the same elements: Y-Ni-B

6 entries found

Binary compounds in Y-Ni system

11 entries found

Binary compounds in Y-B system

No entries found

Binary compounds in Ni-B system

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.27 μB/cell

Averaged magnetic moment

0.07 μB/atom

Magnetic polarization, Js = μ0Ms

0.06 T (= 47.7 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 Y 2e 0.000000 0.000000 0.328109 -0.02 . .
2 Y 2e 0.000000 0.000000 0.671891 -0.02 . .
3 Y 1a 0.000000 0.000000 0.000000 -0.01 . .
4 Ni 4h 0.333333 0.666667 0.318627 0.15 . .
5 Ni 4h 0.500000 0.500000 0.866596 0.02 . .
6 Ni 4h 0.000000 0.500000 0.866596 0.02 . .
7 Ni 4h 0.000000 0.500000 0.500000 0.27 . .
8 Ni 6i 0.333333 0.666667 0.681373 0.15 . .
9 Ni 6i 0.000000 0.500000 0.133404 0.02 . .
10 Ni 6i 0.500000 0.000000 0.133404 0.02 . .
11 Ni 6i 0.666667 0.333333 0.318627 0.15 . .
12 Ni 6i 0.500000 0.500000 0.133404 0.02 . .
13 Ni 6i 0.666667 0.333333 0.681373 0.15 . .
14 Ni 3g 0.500000 0.500000 0.500000 0.27 . .
15 Ni 3g 0.500000 0.000000 0.866596 0.02 . .
16 Ni 3g 0.500000 0.000000 0.500000 0.27 . .
17 B 2c 0.333333 0.666667 0.000000 -0.00 . .
18 B 2c 0.666667 0.333333 0.000000 -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 Y 2e 2 Y 2e 3.75 .
1 Y 2e 3 Y 1a 3.57 .
1 Y 2e 4 Ni 4h 2.85 .
1 Y 2e 5 Ni 4h 5.60 .
1 Y 2e 6 Ni 4h 5.60 .
1 Y 2e 7 Ni 4h 3.10 .
1 Y 2e 8 Ni 6i 4.79 .
1 Y 2e 9 Ni 6i 3.26 .
1 Y 2e 10 Ni 6i 3.26 .
1 Y 2e 11 Ni 6i 2.85 .
1 Y 2e 12 Ni 6i 3.26 .
1 Y 2e 13 Ni 6i 4.79 .
1 Y 2e 14 Ni 3g 3.10 .
1 Y 2e 15 Ni 3g 5.60 .
1 Y 2e 16 Ni 3g 3.10 .
1 Y 2e 17 B 2c 4.57 .
1 Y 2e 18 B 2c 4.57 .
2 Y 2e 3 Y 1a 3.57 .
2 Y 2e 4 Ni 4h 4.79 .
2 Y 2e 5 Ni 4h 3.26 .
2 Y 2e 6 Ni 4h 3.26 .
2 Y 2e 7 Ni 4h 3.10 .
2 Y 2e 8 Ni 6i 2.85 .
2 Y 2e 9 Ni 6i 5.60 .
2 Y 2e 10 Ni 6i 5.60 .
2 Y 2e 11 Ni 6i 4.79 .
2 Y 2e 12 Ni 6i 5.60 .
2 Y 2e 13 Ni 6i 2.85 .
2 Y 2e 14 Ni 3g 3.10 .
2 Y 2e 15 Ni 3g 3.26 .
2 Y 2e 16 Ni 3g 3.10 .
2 Y 2e 17 B 2c 4.57 .
2 Y 2e 18 B 2c 4.57 .
3 Y 1a 4 Ni 4h 4.49 .
3 Y 1a 5 Ni 4h 2.87 .
3 Y 1a 6 Ni 4h 2.87 .
3 Y 1a 7 Ni 4h 5.98 .
3 Y 1a 8 Ni 6i 4.49 .
3 Y 1a 9 Ni 6i 2.87 .
3 Y 1a 10 Ni 6i 2.87 .
3 Y 1a 11 Ni 6i 4.49 .
3 Y 1a 12 Ni 6i 2.87 .
3 Y 1a 13 Ni 6i 4.49 .
3 Y 1a 14 Ni 3g 5.98 .
3 Y 1a 15 Ni 3g 2.87 .
3 Y 1a 16 Ni 3g 5.98 .
3 Y 1a 17 B 2c 2.85 .
3 Y 1a 18 B 2c 2.85 .
4 Ni 4h 5 Ni 4h 5.13 .
4 Ni 4h 6 Ni 4h 5.13 .
4 Ni 4h 7 Ni 4h 2.44 .
4 Ni 4h 8 Ni 6i 3.95 .
4 Ni 4h 9 Ni 6i 2.47 .
4 Ni 4h 10 Ni 6i 2.47 .
4 Ni 4h 11 Ni 6i 2.85 .
4 Ni 4h 12 Ni 6i 2.47 .
4 Ni 4h 13 Ni 6i 4.87 .
4 Ni 4h 14 Ni 3g 2.44 .
4 Ni 4h 15 Ni 3g 5.13 .
4 Ni 4h 16 Ni 3g 2.44 .
4 Ni 4h 17 B 2c 3.47 .
4 Ni 4h 18 B 2c 4.49 .
5 Ni 4h 6 Ni 4h 2.47 .
5 Ni 4h 7 Ni 4h 4.70 .
5 Ni 4h 8 Ni 6i 2.47 .
5 Ni 4h 9 Ni 6i 3.81 .
5 Ni 4h 10 Ni 6i 3.81 .
5 Ni 4h 11 Ni 6i 5.13 .
5 Ni 4h 12 Ni 6i 2.91 .
5 Ni 4h 13 Ni 6i 2.47 .
5 Ni 4h 14 Ni 3g 3.99 .
5 Ni 4h 15 Ni 3g 2.47 .
5 Ni 4h 16 Ni 3g 4.70 .
5 Ni 4h 17 B 2c 2.04 .
5 Ni 4h 18 B 2c 2.04 .
6 Ni 4h 7 Ni 4h 3.99 .
6 Ni 4h 8 Ni 6i 2.47 .
6 Ni 4h 9 Ni 6i 2.91 .
6 Ni 4h 10 Ni 6i 3.81 .
6 Ni 4h 11 Ni 6i 5.13 .
6 Ni 4h 12 Ni 6i 3.81 .
6 Ni 4h 13 Ni 6i 2.47 .
6 Ni 4h 14 Ni 3g 4.70 .
6 Ni 4h 15 Ni 3g 2.47 .
6 Ni 4h 16 Ni 3g 4.70 .
6 Ni 4h 17 B 2c 2.04 .
6 Ni 4h 18 B 2c 2.04 .
7 Ni 4h 8 Ni 6i 2.44 .
7 Ni 4h 9 Ni 6i 3.99 .
7 Ni 4h 10 Ni 6i 4.70 .
7 Ni 4h 11 Ni 6i 2.44 .
7 Ni 4h 12 Ni 6i 4.70 .
7 Ni 4h 13 Ni 6i 2.44 .
7 Ni 4h 14 Ni 3g 2.47 .
7 Ni 4h 15 Ni 3g 4.70 .
7 Ni 4h 16 Ni 3g 2.47 .
7 Ni 4h 17 B 2c 5.63 .
7 Ni 4h 18 B 2c 5.63 .
8 Ni 6i 9 Ni 6i 5.13 .
8 Ni 6i 10 Ni 6i 5.13 .
8 Ni 6i 11 Ni 6i 4.87 .
8 Ni 6i 12 Ni 6i 5.13 .
8 Ni 6i 13 Ni 6i 2.85 .
8 Ni 6i 14 Ni 3g 2.44 .
8 Ni 6i 15 Ni 3g 2.47 .
8 Ni 6i 16 Ni 3g 2.44 .
8 Ni 6i 17 B 2c 3.47 .
8 Ni 6i 18 B 2c 4.49 .
9 Ni 6i 10 Ni 6i 2.47 .
9 Ni 6i 11 Ni 6i 2.47 .
9 Ni 6i 12 Ni 6i 2.47 .
9 Ni 6i 13 Ni 6i 5.13 .
9 Ni 6i 14 Ni 3g 4.70 .
9 Ni 6i 15 Ni 3g 3.81 .
9 Ni 6i 16 Ni 3g 4.70 .
9 Ni 6i 17 B 2c 2.04 .
9 Ni 6i 18 B 2c 2.04 .
10 Ni 6i 11 Ni 6i 2.47 .
10 Ni 6i 12 Ni 6i 2.47 .
10 Ni 6i 13 Ni 6i 5.13 .
10 Ni 6i 14 Ni 3g 4.70 .
10 Ni 6i 15 Ni 3g 2.91 .
10 Ni 6i 16 Ni 3g 3.99 .
10 Ni 6i 17 B 2c 2.04 .
10 Ni 6i 18 B 2c 2.04 .
11 Ni 6i 12 Ni 6i 2.47 .
11 Ni 6i 13 Ni 6i 3.95 .
11 Ni 6i 14 Ni 3g 2.44 .
11 Ni 6i 15 Ni 3g 5.13 .
11 Ni 6i 16 Ni 3g 2.44 .
11 Ni 6i 17 B 2c 4.49 .
11 Ni 6i 18 B 2c 3.47 .
12 Ni 6i 13 Ni 6i 5.13 .
12 Ni 6i 14 Ni 3g 3.99 .
12 Ni 6i 15 Ni 3g 3.81 .
12 Ni 6i 16 Ni 3g 4.70 .
12 Ni 6i 17 B 2c 2.04 .
12 Ni 6i 18 B 2c 2.04 .
13 Ni 6i 14 Ni 3g 2.44 .
13 Ni 6i 15 Ni 3g 2.47 .
13 Ni 6i 16 Ni 3g 2.44 .
13 Ni 6i 17 B 2c 4.49 .
13 Ni 6i 18 B 2c 3.47 .
14 Ni 3g 15 Ni 3g 4.70 .
14 Ni 3g 16 Ni 3g 2.47 .
14 Ni 3g 17 B 2c 5.63 .
14 Ni 3g 18 B 2c 5.63 .
15 Ni 3g 16 Ni 3g 3.99 .
15 Ni 3g 17 B 2c 2.04 .
15 Ni 3g 18 B 2c 2.04 .
16 Ni 3g 17 B 2c 5.63 .
16 Ni 3g 18 B 2c 5.63 .
17 B 2c 18 B 2c 2.85 .
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-567863
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