Material:

Y(NiB)2

ID:

MMD-3114

Explore database:

Compounds with the same formula: Y(NiB)2 (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

monoclinic

Space group number

15

Hermann-Mauguin

C2/c

Hall

-C 2yc

Point group

2/m

Structure data:

Normalized formula

Y(NiB)2

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

8.4340

b (Å)

5.2874

c (Å)

6.8826

α (deg.)

90.000

β (deg.)

127.104

γ (deg.)

90.000

Volume (Å3)

244.783

Density (g/cm3)

6.184

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-571.4 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: Y(NiB)2

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 4e 0.500000 0.617622 0.750000 -0.00 . .
2 Y 4e 0.000000 0.882378 0.250000 -0.00 . .
3 Y 4e 0.000000 0.117622 0.750000 -0.00 . .
4 Y 4e 0.500000 0.382378 0.250000 -0.00 . .
5 Ni 8f 0.872203 0.594321 0.798668 0.00 . .
6 Ni 8f 0.627797 0.094321 0.701332 0.00 . .
7 Ni 8f 0.627797 0.905679 0.201332 0.00 . .
8 Ni 8f 0.872203 0.405679 0.298668 0.00 . .
9 Ni 8f 0.372203 0.094321 0.798668 0.00 . .
10 Ni 8f 0.127797 0.594321 0.701332 0.00 . .
11 Ni 8f 0.127797 0.405679 0.201332 0.00 . .
12 Ni 8f 0.372203 0.905679 0.298668 0.00 . .
13 B 8f 0.329619 0.825687 0.976420 -0.00 . .
14 B 8f 0.670381 0.825687 0.523580 -0.00 . .
15 B 8f 0.170381 0.674313 0.023580 -0.00 . .
16 B 8f 0.829619 0.674313 0.476420 -0.00 . .
17 B 8f 0.829619 0.325687 0.976420 -0.00 . .
18 B 8f 0.170381 0.325687 0.523580 -0.00 . .
19 B 8f 0.670381 0.174313 0.023580 -0.00 . .
20 B 8f 0.329619 0.174313 0.476420 -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 4e 2 Y 4e 3.75 .
1 Y 4e 3 Y 4e 4.98 .
1 Y 4e 4 Y 4e 3.66 .
1 Y 4e 5 Ni 8f 2.95 .
1 Y 4e 6 Ni 8f 2.84 .
1 Y 4e 7 Ni 8f 3.02 .
1 Y 4e 8 Ni 8f 3.33 .
1 Y 4e 9 Ni 8f 2.84 .
1 Y 4e 10 Ni 8f 2.95 .
1 Y 4e 11 Ni 8f 3.33 .
1 Y 4e 12 Ni 8f 3.02 .
1 Y 4e 13 B 8f 2.90 .
1 Y 4e 14 B 8f 2.90 .
1 Y 4e 15 B 8f 4.01 .
1 Y 4e 16 B 8f 4.01 .
1 Y 4e 17 B 8f 2.70 .
1 Y 4e 18 B 8f 2.70 .
1 Y 4e 19 B 8f 2.80 .
1 Y 4e 20 B 8f 2.80 .
2 Y 4e 3 Y 4e 3.66 .
2 Y 4e 4 Y 4e 4.98 .
2 Y 4e 5 Ni 8f 3.02 .
2 Y 4e 6 Ni 8f 3.33 .
2 Y 4e 7 Ni 8f 2.95 .
2 Y 4e 8 Ni 8f 2.84 .
2 Y 4e 9 Ni 8f 3.33 .
2 Y 4e 10 Ni 8f 3.02 .
2 Y 4e 11 Ni 8f 2.84 .
2 Y 4e 12 Ni 8f 2.95 .
2 Y 4e 13 B 8f 4.01 .
2 Y 4e 14 B 8f 4.01 .
2 Y 4e 15 B 8f 2.90 .
2 Y 4e 16 B 8f 2.90 .
2 Y 4e 17 B 8f 2.80 .
2 Y 4e 18 B 8f 2.80 .
2 Y 4e 19 B 8f 2.70 .
2 Y 4e 20 B 8f 2.70 .
3 Y 4e 4 Y 4e 3.75 .
3 Y 4e 5 Ni 8f 2.84 .
3 Y 4e 6 Ni 8f 2.95 .
3 Y 4e 7 Ni 8f 3.33 .
3 Y 4e 8 Ni 8f 3.02 .
3 Y 4e 9 Ni 8f 2.95 .
3 Y 4e 10 Ni 8f 2.84 .
3 Y 4e 11 Ni 8f 3.02 .
3 Y 4e 12 Ni 8f 3.33 .
3 Y 4e 13 B 8f 2.70 .
3 Y 4e 14 B 8f 2.70 .
3 Y 4e 15 B 8f 2.80 .
3 Y 4e 16 B 8f 2.80 .
3 Y 4e 17 B 8f 2.90 .
3 Y 4e 18 B 8f 2.90 .
3 Y 4e 19 B 8f 4.01 .
3 Y 4e 20 B 8f 4.01 .
4 Y 4e 5 Ni 8f 3.33 .
4 Y 4e 6 Ni 8f 3.02 .
4 Y 4e 7 Ni 8f 2.84 .
4 Y 4e 8 Ni 8f 2.95 .
4 Y 4e 9 Ni 8f 3.02 .
4 Y 4e 10 Ni 8f 3.33 .
4 Y 4e 11 Ni 8f 2.95 .
4 Y 4e 12 Ni 8f 2.84 .
4 Y 4e 13 B 8f 2.80 .
4 Y 4e 14 B 8f 2.80 .
4 Y 4e 15 B 8f 2.70 .
4 Y 4e 16 B 8f 2.70 .
4 Y 4e 17 B 8f 4.01 .
4 Y 4e 18 B 8f 4.01 .
4 Y 4e 19 B 8f 2.90 .
4 Y 4e 20 B 8f 2.90 .
5 Ni 8f 6 Ni 8f 3.17 .
5 Ni 8f 7 Ni 8f 3.69 .
5 Ni 8f 8 Ni 8f 3.58 .
5 Ni 8f 9 Ni 8f 4.98 .
5 Ni 8f 10 Ni 8f 2.61 .
5 Ni 8f 11 Ni 8f 2.47 .
5 Ni 8f 12 Ni 8f 3.85 .
5 Ni 8f 13 B 8f 3.49 .
5 Ni 8f 14 B 8f 2.02 .
5 Ni 8f 15 B 8f 2.05 .
5 Ni 8f 16 B 8f 2.07 .
5 Ni 8f 17 B 8f 2.04 .
5 Ni 8f 18 B 8f 4.20 .
5 Ni 8f 19 B 8f 3.66 .
5 Ni 8f 20 B 8f 4.31 .
6 Ni 8f 7 Ni 8f 3.58 .
6 Ni 8f 8 Ni 8f 3.69 .
6 Ni 8f 9 Ni 8f 2.61 .
6 Ni 8f 10 Ni 8f 4.98 .
6 Ni 8f 11 Ni 8f 3.85 .
6 Ni 8f 12 Ni 8f 2.47 .
6 Ni 8f 13 B 8f 4.20 .
6 Ni 8f 14 B 8f 2.04 .
6 Ni 8f 15 B 8f 4.31 .
6 Ni 8f 16 B 8f 3.66 .
6 Ni 8f 17 B 8f 2.02 .
6 Ni 8f 18 B 8f 3.49 .
6 Ni 8f 19 B 8f 2.07 .
6 Ni 8f 20 B 8f 2.05 .
7 Ni 8f 8 Ni 8f 3.17 .
7 Ni 8f 9 Ni 8f 2.47 .
7 Ni 8f 10 Ni 8f 3.85 .
7 Ni 8f 11 Ni 8f 4.98 .
7 Ni 8f 12 Ni 8f 2.61 .
7 Ni 8f 13 B 8f 2.05 .
7 Ni 8f 14 B 8f 2.07 .
7 Ni 8f 15 B 8f 3.49 .
7 Ni 8f 16 B 8f 2.02 .
7 Ni 8f 17 B 8f 3.66 .
7 Ni 8f 18 B 8f 4.31 .
7 Ni 8f 19 B 8f 2.04 .
7 Ni 8f 20 B 8f 4.20 .
8 Ni 8f 9 Ni 8f 3.85 .
8 Ni 8f 10 Ni 8f 2.47 .
8 Ni 8f 11 Ni 8f 2.61 .
8 Ni 8f 12 Ni 8f 4.98 .
8 Ni 8f 13 B 8f 4.31 .
8 Ni 8f 14 B 8f 3.66 .
8 Ni 8f 15 B 8f 4.20 .
8 Ni 8f 16 B 8f 2.04 .
8 Ni 8f 17 B 8f 2.07 .
8 Ni 8f 18 B 8f 2.05 .
8 Ni 8f 19 B 8f 2.02 .
8 Ni 8f 20 B 8f 3.49 .
9 Ni 8f 10 Ni 8f 3.17 .
9 Ni 8f 11 Ni 8f 3.69 .
9 Ni 8f 12 Ni 8f 3.58 .
9 Ni 8f 13 B 8f 2.04 .
9 Ni 8f 14 B 8f 4.20 .
9 Ni 8f 15 B 8f 3.66 .
9 Ni 8f 16 B 8f 4.31 .
9 Ni 8f 17 B 8f 3.49 .
9 Ni 8f 18 B 8f 2.02 .
9 Ni 8f 19 B 8f 2.05 .
9 Ni 8f 20 B 8f 2.07 .
10 Ni 8f 11 Ni 8f 3.58 .
10 Ni 8f 12 Ni 8f 3.69 .
10 Ni 8f 13 B 8f 2.02 .
10 Ni 8f 14 B 8f 3.49 .
10 Ni 8f 15 B 8f 2.07 .
10 Ni 8f 16 B 8f 2.05 .
10 Ni 8f 17 B 8f 4.20 .
10 Ni 8f 18 B 8f 2.04 .
10 Ni 8f 19 B 8f 4.31 .
10 Ni 8f 20 B 8f 3.66 .
11 Ni 8f 12 Ni 8f 3.17 .
11 Ni 8f 13 B 8f 3.66 .
11 Ni 8f 14 B 8f 4.31 .
11 Ni 8f 15 B 8f 2.04 .
11 Ni 8f 16 B 8f 4.20 .
11 Ni 8f 17 B 8f 2.05 .
11 Ni 8f 18 B 8f 2.07 .
11 Ni 8f 19 B 8f 3.49 .
11 Ni 8f 20 B 8f 2.02 .
12 Ni 8f 13 B 8f 2.07 .
12 Ni 8f 14 B 8f 2.05 .
12 Ni 8f 15 B 8f 2.02 .
12 Ni 8f 16 B 8f 3.49 .
12 Ni 8f 17 B 8f 4.31 .
12 Ni 8f 18 B 8f 3.66 .
12 Ni 8f 19 B 8f 4.20 .
12 Ni 8f 20 B 8f 2.04 .
13 B 8f 14 B 8f 3.06 .
13 B 8f 15 B 8f 1.75 .
13 B 8f 16 B 8f 3.57 .
13 B 8f 17 B 8f 4.98 .
13 B 8f 18 B 8f 3.67 .
13 B 8f 19 B 8f 3.26 .
13 B 8f 20 B 8f 3.90 .
14 B 8f 15 B 8f 3.57 .
14 B 8f 16 B 8f 1.75 .
14 B 8f 17 B 8f 3.67 .
14 B 8f 18 B 8f 4.98 .
14 B 8f 19 B 8f 3.90 .
14 B 8f 20 B 8f 3.26 .
15 B 8f 16 B 8f 3.06 .
15 B 8f 17 B 8f 3.26 .
15 B 8f 18 B 8f 3.90 .
15 B 8f 19 B 8f 4.98 .
15 B 8f 20 B 8f 3.67 .
16 B 8f 17 B 8f 3.90 .
16 B 8f 18 B 8f 3.26 .
16 B 8f 19 B 8f 3.67 .
16 B 8f 20 B 8f 4.98 .
17 B 8f 18 B 8f 3.06 .
17 B 8f 19 B 8f 1.75 .
17 B 8f 20 B 8f 3.57 .
18 B 8f 19 B 8f 3.57 .
18 B 8f 20 B 8f 1.75 .
19 B 8f 20 B 8f 3.06 .
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-1079994
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