Material:

YNi4B

ID:

MMD-3479

Explore database:

Compounds with the same formula: YNi4B (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

YNi4B

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

4.9764

b (Å)

4.9764

c (Å)

6.9526

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

149.114

Density (g/cm3)

7.450

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-485.6 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: YNi4B

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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Y 1b 0.000000 0.000000 0.500000 0.00 . .
2 Y 1a 0.000000 0.000000 0.000000 0.00 . .
3 Ni 2c 0.333333 0.666667 0.000000 0.00 . .
4 Ni 2c 0.666667 0.333333 0.000000 0.00 . .
5 Ni 6i 0.500000 0.000000 0.292090 -0.00 . .
6 Ni 6i 0.500000 0.500000 0.292090 -0.00 . .
7 Ni 6i 0.000000 0.500000 0.292090 -0.00 . .
8 Ni 6i 0.500000 0.000000 0.707910 -0.00 . .
9 Ni 6i 0.500000 0.500000 0.707910 -0.00 . .
10 Ni 6i 0.000000 0.500000 0.707910 -0.00 . .
11 B 2d 0.666667 0.333333 0.500000 0.00 . .
12 B 2d 0.333333 0.666667 0.500000 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 1b 2 Y 1a 3.48 .
1 Y 1b 3 Ni 2c 4.51 .
1 Y 1b 4 Ni 2c 4.51 .
1 Y 1b 5 Ni 6i 2.88 .
1 Y 1b 6 Ni 6i 2.88 .
1 Y 1b 7 Ni 6i 2.88 .
1 Y 1b 8 Ni 6i 2.88 .
1 Y 1b 9 Ni 6i 2.88 .
1 Y 1b 10 Ni 6i 2.88 .
1 Y 1b 11 B 2d 2.87 .
1 Y 1b 12 B 2d 2.87 .
2 Y 1a 3 Ni 2c 2.87 .
2 Y 1a 4 Ni 2c 2.87 .
2 Y 1a 5 Ni 6i 3.21 .
2 Y 1a 6 Ni 6i 3.21 .
2 Y 1a 7 Ni 6i 3.21 .
2 Y 1a 8 Ni 6i 3.21 .
2 Y 1a 9 Ni 6i 3.21 .
2 Y 1a 10 Ni 6i 3.21 .
2 Y 1a 11 B 2d 4.51 .
2 Y 1a 12 B 2d 4.51 .
3 Ni 2c 4 Ni 2c 2.87 .
3 Ni 2c 5 Ni 6i 2.49 .
3 Ni 2c 6 Ni 6i 2.49 .
3 Ni 2c 7 Ni 6i 2.49 .
3 Ni 2c 8 Ni 6i 2.49 .
3 Ni 2c 9 Ni 6i 2.49 .
3 Ni 2c 10 Ni 6i 2.49 .
3 Ni 2c 11 B 2d 4.51 .
3 Ni 2c 12 B 2d 3.48 .
4 Ni 2c 5 Ni 6i 2.49 .
4 Ni 2c 6 Ni 6i 2.49 .
4 Ni 2c 7 Ni 6i 2.49 .
4 Ni 2c 8 Ni 6i 2.49 .
4 Ni 2c 9 Ni 6i 2.49 .
4 Ni 2c 10 Ni 6i 2.49 .
4 Ni 2c 11 B 2d 3.48 .
4 Ni 2c 12 B 2d 4.51 .
5 Ni 6i 6 Ni 6i 2.49 .
5 Ni 6i 7 Ni 6i 2.49 .
5 Ni 6i 8 Ni 6i 2.89 .
5 Ni 6i 9 Ni 6i 3.81 .
5 Ni 6i 10 Ni 6i 3.81 .
5 Ni 6i 11 B 2d 2.04 .
5 Ni 6i 12 B 2d 2.04 .
6 Ni 6i 7 Ni 6i 2.49 .
6 Ni 6i 8 Ni 6i 3.81 .
6 Ni 6i 9 Ni 6i 2.89 .
6 Ni 6i 10 Ni 6i 3.81 .
6 Ni 6i 11 B 2d 2.04 .
6 Ni 6i 12 B 2d 2.04 .
7 Ni 6i 8 Ni 6i 3.81 .
7 Ni 6i 9 Ni 6i 3.81 .
7 Ni 6i 10 Ni 6i 2.89 .
7 Ni 6i 11 B 2d 2.04 .
7 Ni 6i 12 B 2d 2.04 .
8 Ni 6i 9 Ni 6i 2.49 .
8 Ni 6i 10 Ni 6i 2.49 .
8 Ni 6i 11 B 2d 2.04 .
8 Ni 6i 12 B 2d 2.04 .
9 Ni 6i 10 Ni 6i 2.49 .
9 Ni 6i 11 B 2d 2.04 .
9 Ni 6i 12 B 2d 2.04 .
10 Ni 6i 11 B 2d 2.04 .
10 Ni 6i 12 B 2d 2.04 .
11 B 2d 12 B 2d 2.87 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-7559
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: