Material:

Zr2SiNi3

ID:

MMD-3222

Explore database:

Compounds with the same formula: Zr2SiNi3 (1 entry found)
Compounds with the same elements: Zr-Si-Ni (5 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

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Zr2SiNi3

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

3

Structure search

MP

Lattice parameters:

a (Å)

5.0182

b (Å)

5.0182

c (Å)

7.8290

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

170.738

Density (g/cm3)

7.520

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-648.6 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: Zr2SiNi3

1 entry found

Compounds with the same elements: Zr-Si-Ni

5 entries found

Binary compounds in Zr-Si system

No entries found

Binary compounds in Zr-Ni system

13 entries found

Binary compounds in Si-Ni system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.02 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 Zr 4f 0.333333 0.666667 0.445576 0.00 . .
2 Zr 4f 0.666667 0.333333 0.554424 0.00 . .
3 Zr 4f 0.666667 0.333333 0.945576 0.00 . .
4 Zr 4f 0.333333 0.666667 0.054424 0.00 . .
5 Si 2a 0.000000 0.000000 0.500000 -0.00 . .
6 Si 2a 0.000000 0.000000 0.000000 -0.00 . .
7 Ni 6h 0.832728 0.167272 0.250000 -0.00 . .
8 Ni 6h 0.832728 0.665456 0.250000 -0.00 . .
9 Ni 6h 0.334544 0.167272 0.250000 -0.00 . .
10 Ni 6h 0.167272 0.832728 0.750000 -0.00 . .
11 Ni 6h 0.167272 0.334544 0.750000 -0.00 . .
12 Ni 6h 0.665456 0.832728 0.750000 -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 Zr 4f 2 Zr 4f 3.02 .
1 Zr 4f 3 Zr 4f 4.87 .
1 Zr 4f 4 Zr 4f 3.06 .
1 Zr 4f 5 Si 2a 2.93 .
1 Zr 4f 6 Si 2a 4.53 .
1 Zr 4f 7 Ni 6h 2.94 .
1 Zr 4f 8 Ni 6h 2.94 .
1 Zr 4f 9 Ni 6h 2.94 .
1 Zr 4f 10 Ni 6h 2.79 .
1 Zr 4f 11 Ni 6h 2.79 .
1 Zr 4f 12 Ni 6h 2.79 .
2 Zr 4f 3 Zr 4f 3.06 .
2 Zr 4f 4 Zr 4f 4.87 .
2 Zr 4f 5 Si 2a 2.93 .
2 Zr 4f 6 Si 2a 4.53 .
2 Zr 4f 7 Ni 6h 2.79 .
2 Zr 4f 8 Ni 6h 2.79 .
2 Zr 4f 9 Ni 6h 2.79 .
2 Zr 4f 10 Ni 6h 2.94 .
2 Zr 4f 11 Ni 6h 2.94 .
2 Zr 4f 12 Ni 6h 2.94 .
3 Zr 4f 4 Zr 4f 3.02 .
3 Zr 4f 5 Si 2a 4.53 .
3 Zr 4f 6 Si 2a 2.93 .
3 Zr 4f 7 Ni 6h 2.79 .
3 Zr 4f 8 Ni 6h 2.79 .
3 Zr 4f 9 Ni 6h 2.79 .
3 Zr 4f 10 Ni 6h 2.94 .
3 Zr 4f 11 Ni 6h 2.94 .
3 Zr 4f 12 Ni 6h 2.94 .
4 Zr 4f 5 Si 2a 4.53 .
4 Zr 4f 6 Si 2a 2.93 .
4 Zr 4f 7 Ni 6h 2.94 .
4 Zr 4f 8 Ni 6h 2.94 .
4 Zr 4f 9 Ni 6h 2.94 .
4 Zr 4f 10 Ni 6h 2.79 .
4 Zr 4f 11 Ni 6h 2.79 .
4 Zr 4f 12 Ni 6h 2.79 .
5 Si 2a 6 Si 2a 3.91 .
5 Si 2a 7 Ni 6h 2.44 .
5 Si 2a 8 Ni 6h 2.44 .
5 Si 2a 9 Ni 6h 2.44 .
5 Si 2a 10 Ni 6h 2.44 .
5 Si 2a 11 Ni 6h 2.44 .
5 Si 2a 12 Ni 6h 2.44 .
6 Si 2a 7 Ni 6h 2.44 .
6 Si 2a 8 Ni 6h 2.44 .
6 Si 2a 9 Ni 6h 2.44 .
6 Si 2a 10 Ni 6h 2.44 .
6 Si 2a 11 Ni 6h 2.44 .
6 Si 2a 12 Ni 6h 2.44 .
7 Ni 6h 8 Ni 6h 2.50 .
7 Ni 6h 9 Ni 6h 2.50 .
7 Ni 6h 10 Ni 6h 4.87 .
7 Ni 6h 11 Ni 6h 4.18 .
7 Ni 6h 12 Ni 6h 4.18 .
8 Ni 6h 9 Ni 6h 2.50 .
8 Ni 6h 10 Ni 6h 4.18 .
8 Ni 6h 11 Ni 6h 4.87 .
8 Ni 6h 12 Ni 6h 4.18 .
9 Ni 6h 10 Ni 6h 4.18 .
9 Ni 6h 11 Ni 6h 4.18 .
9 Ni 6h 12 Ni 6h 4.87 .
10 Ni 6h 11 Ni 6h 2.50 .
10 Ni 6h 12 Ni 6h 2.50 .
11 Ni 6h 12 Ni 6h 2.50 .
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-1215663
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