Material:

YZr2Ni15

ID:

MMD-3227

Explore database:

Compounds with the same formula: YZr2Ni15 (1 entry found)
Compounds with the same elements: Y-Zr-Ni (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

trigonal

Space group number

156

Hermann-Mauguin

P3m1

Hall

P 3 -2"

Point group

3m

Structure data:

Normalized formula

YZr2Ni15

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

12

Structure search

MP

Lattice parameters:

a (Å)

4.7771

b (Å)

4.7771

c (Å)

11.6987

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

231.202

Density (g/cm3)

8.272

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-285.8 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: YZr2Ni15

1 entry found

Compounds with the same elements: Y-Zr-Ni

1 entry found

Binary compounds in Y-Zr system

No entries found

Binary compounds in Y-Ni system

11 entries found

Binary compounds in Zr-Ni system

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.40 μB/cell

Averaged magnetic moment

0.13 μB/atom

Magnetic polarization, Js = μ0Ms

0.12 T (= 95.5 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 1a 0.000000 0.000000 0.999845 -0.02 . .
2 Zr 1c 0.666667 0.333333 0.334909 -0.03 . .
3 Zr 1b 0.333333 0.666667 0.665581 -0.03 . .
4 Ni 3d 0.830596 0.169404 0.788680 0.14 . .
5 Ni 3d 0.499245 0.500755 0.128931 0.12 . .
6 Ni 3d 0.165124 0.834876 0.458710 0.12 . .
7 Ni 3d 0.830596 0.661192 0.788680 0.14 . .
8 Ni 3d 0.499245 0.998490 0.128931 0.12 . .
9 Ni 3d 0.165124 0.330248 0.458710 0.12 . .
10 Ni 3d 0.666667 0.333333 0.956410 0.15 . .
11 Ni 3d 0.333333 0.666667 0.291909 0.11 . .
12 Ni 3d 0.000000 0.000000 0.622844 0.13 . .
13 Ni 1c 0.338808 0.169404 0.788680 0.14 . .
14 Ni 1b 0.001510 0.500755 0.128931 0.12 . .
15 Ni 1a 0.669752 0.834876 0.458710 0.12 . .
16 Ni 1a 0.000000 0.000000 0.255305 0.39 . .
17 Ni 1c 0.666667 0.333333 0.583087 0.34 . .
18 Ni 1b 0.333333 0.666667 0.911147 0.43 . .
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 1a 2 Zr 1c 4.79 .
1 Y 1a 3 Zr 1b 4.79 .
1 Y 1a 4 Ni 3d 2.84 .
1 Y 1a 5 Ni 3d 2.83 .
1 Y 1a 6 Ni 3d 5.54 .
1 Y 1a 7 Ni 3d 2.84 .
1 Y 1a 8 Ni 3d 2.83 .
1 Y 1a 9 Ni 3d 5.54 .
1 Y 1a 10 Ni 3d 2.80 .
1 Y 1a 11 Ni 3d 4.39 .
1 Y 1a 12 Ni 3d 4.41 .
1 Y 1a 13 Ni 1c 2.84 .
1 Y 1a 14 Ni 1b 2.83 .
1 Y 1a 15 Ni 1a 5.54 .
1 Y 1a 16 Ni 1a 2.99 .
1 Y 1a 17 Ni 1c 5.60 .
1 Y 1a 18 Ni 1b 2.95 .
2 Zr 1c 3 Zr 1b 4.75 .
2 Zr 1c 4 Ni 3d 5.48 .
2 Zr 1c 5 Ni 3d 2.78 .
2 Zr 1c 6 Ni 3d 2.79 .
2 Zr 1c 7 Ni 3d 5.48 .
2 Zr 1c 8 Ni 3d 2.78 .
2 Zr 1c 9 Ni 3d 2.79 .
2 Zr 1c 10 Ni 3d 4.43 .
2 Zr 1c 11 Ni 3d 2.80 .
2 Zr 1c 12 Ni 3d 4.35 .
2 Zr 1c 13 Ni 1c 5.48 .
2 Zr 1c 14 Ni 1b 2.78 .
2 Zr 1c 15 Ni 1a 2.79 .
2 Zr 1c 16 Ni 1a 2.91 .
2 Zr 1c 17 Ni 1c 2.90 .
2 Zr 1c 18 Ni 1b 5.67 .
3 Zr 1b 4 Ni 3d 2.79 .
3 Zr 1b 5 Ni 3d 5.59 .
3 Zr 1b 6 Ni 3d 2.79 .
3 Zr 1b 7 Ni 3d 2.79 .
3 Zr 1b 8 Ni 3d 5.59 .
3 Zr 1b 9 Ni 3d 2.79 .
3 Zr 1b 10 Ni 3d 4.38 .
3 Zr 1b 11 Ni 3d 4.37 .
3 Zr 1b 12 Ni 3d 2.80 .
3 Zr 1b 13 Ni 1c 2.79 .
3 Zr 1b 14 Ni 1b 5.59 .
3 Zr 1b 15 Ni 1a 2.79 .
3 Zr 1b 16 Ni 1a 5.54 .
3 Zr 1b 17 Ni 1c 2.92 .
3 Zr 1b 18 Ni 1b 2.87 .
4 Ni 3d 5 Ni 3d 4.83 .
4 Ni 3d 6 Ni 3d 4.74 .
4 Ni 3d 7 Ni 3d 2.35 .
4 Ni 3d 8 Ni 3d 4.21 .
4 Ni 3d 9 Ni 3d 4.10 .
4 Ni 3d 10 Ni 3d 2.39 .
4 Ni 3d 11 Ni 3d 6.28 .
4 Ni 3d 12 Ni 3d 2.39 .
4 Ni 3d 13 Ni 1c 2.35 .
4 Ni 3d 14 Ni 1b 4.21 .
4 Ni 3d 15 Ni 1a 4.10 .
4 Ni 3d 16 Ni 1a 5.64 .
4 Ni 3d 17 Ni 1c 2.76 .
4 Ni 3d 18 Ni 1b 2.79 .
5 Ni 3d 6 Ni 3d 4.74 .
5 Ni 3d 7 Ni 3d 4.21 .
5 Ni 3d 8 Ni 3d 2.38 .
5 Ni 3d 9 Ni 3d 4.10 .
5 Ni 3d 10 Ni 3d 2.45 .
5 Ni 3d 11 Ni 3d 2.35 .
5 Ni 3d 12 Ni 3d 6.25 .
5 Ni 3d 13 Ni 1c 4.21 .
5 Ni 3d 14 Ni 1b 2.38 .
5 Ni 3d 15 Ni 1a 4.10 .
5 Ni 3d 16 Ni 1a 2.81 .
5 Ni 3d 17 Ni 1c 5.49 .
5 Ni 3d 18 Ni 1b 2.89 .
6 Ni 3d 7 Ni 3d 4.10 .
6 Ni 3d 8 Ni 3d 4.10 .
6 Ni 3d 9 Ni 3d 2.37 .
6 Ni 3d 10 Ni 3d 6.29 .
6 Ni 3d 11 Ni 3d 2.40 .
6 Ni 3d 12 Ni 3d 2.36 .
6 Ni 3d 13 Ni 1c 4.10 .
6 Ni 3d 14 Ni 1b 4.10 .
6 Ni 3d 15 Ni 1a 2.37 .
6 Ni 3d 16 Ni 1a 2.74 .
6 Ni 3d 17 Ni 1c 2.80 .
6 Ni 3d 18 Ni 1b 5.47 .
7 Ni 3d 8 Ni 3d 4.83 .
7 Ni 3d 9 Ni 3d 4.74 .
7 Ni 3d 10 Ni 3d 2.39 .
7 Ni 3d 11 Ni 3d 6.28 .
7 Ni 3d 12 Ni 3d 2.39 .
7 Ni 3d 13 Ni 1c 2.35 .
7 Ni 3d 14 Ni 1b 4.21 .
7 Ni 3d 15 Ni 1a 4.10 .
7 Ni 3d 16 Ni 1a 5.64 .
7 Ni 3d 17 Ni 1c 2.76 .
7 Ni 3d 18 Ni 1b 2.79 .
8 Ni 3d 9 Ni 3d 4.74 .
8 Ni 3d 10 Ni 3d 2.45 .
8 Ni 3d 11 Ni 3d 2.35 .
8 Ni 3d 12 Ni 3d 6.25 .
8 Ni 3d 13 Ni 1c 4.21 .
8 Ni 3d 14 Ni 1b 2.38 .
8 Ni 3d 15 Ni 1a 4.10 .
8 Ni 3d 16 Ni 1a 2.81 .
8 Ni 3d 17 Ni 1c 5.49 .
8 Ni 3d 18 Ni 1b 2.89 .
9 Ni 3d 10 Ni 3d 6.29 .
9 Ni 3d 11 Ni 3d 2.40 .
9 Ni 3d 12 Ni 3d 2.36 .
9 Ni 3d 13 Ni 1c 4.10 .
9 Ni 3d 14 Ni 1b 4.10 .
9 Ni 3d 15 Ni 1a 2.37 .
9 Ni 3d 16 Ni 1a 2.74 .
9 Ni 3d 17 Ni 1c 2.80 .
9 Ni 3d 18 Ni 1b 5.47 .
10 Ni 3d 11 Ni 3d 4.80 .
10 Ni 3d 12 Ni 3d 4.78 .
10 Ni 3d 13 Ni 1c 2.39 .
10 Ni 3d 14 Ni 1b 2.45 .
10 Ni 3d 15 Ni 1a 6.29 .
10 Ni 3d 16 Ni 1a 4.45 .
10 Ni 3d 17 Ni 1c 4.37 .
10 Ni 3d 18 Ni 1b 2.81 .
11 Ni 3d 12 Ni 3d 4.75 .
11 Ni 3d 13 Ni 1c 6.28 .
11 Ni 3d 14 Ni 1b 2.35 .
11 Ni 3d 15 Ni 1a 2.40 .
11 Ni 3d 16 Ni 1a 2.79 .
11 Ni 3d 17 Ni 1c 4.38 .
11 Ni 3d 18 Ni 1b 4.45 .
12 Ni 3d 13 Ni 1c 2.39 .
12 Ni 3d 14 Ni 1b 6.25 .
12 Ni 3d 15 Ni 1a 2.36 .
12 Ni 3d 16 Ni 1a 4.30 .
12 Ni 3d 17 Ni 1c 2.80 .
12 Ni 3d 18 Ni 1b 4.36 .
13 Ni 1c 14 Ni 1b 4.83 .
13 Ni 1c 15 Ni 1a 4.74 .
13 Ni 1c 16 Ni 1a 5.64 .
13 Ni 1c 17 Ni 1c 2.76 .
13 Ni 1c 18 Ni 1b 2.79 .
14 Ni 1b 15 Ni 1a 4.74 .
14 Ni 1b 16 Ni 1a 2.81 .
14 Ni 1b 17 Ni 1c 5.49 .
14 Ni 1b 18 Ni 1b 2.89 .
15 Ni 1a 16 Ni 1a 2.74 .
15 Ni 1a 17 Ni 1c 2.80 .
15 Ni 1a 18 Ni 1b 5.47 .
16 Ni 1a 17 Ni 1c 4.72 .
16 Ni 1a 18 Ni 1b 4.88 .
17 Ni 1c 18 Ni 1b 4.73 .
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-1216007
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