Material:

ZrSiNi

ID:

MMD-3132

Explore database:

Compounds with the same formula: ZrSiNi (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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

ZrSiNi

The number of formula units per unit cell

4

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)

6.4789

b (Å)

3.8212

c (Å)

7.3011

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

180.753

Density (g/cm3)

6.541

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-923.9 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: ZrSiNi

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

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 Zr 4c 0.250000 0.016238 0.814594 -0.00 . .
2 Zr 4c 0.250000 0.516238 0.685406 -0.00 . .
3 Zr 4c 0.750000 0.983762 0.185406 -0.00 . .
4 Zr 4c 0.750000 0.483762 0.314594 -0.00 . .
5 Si 4c 0.250000 0.774428 0.386176 0.00 . .
6 Si 4c 0.250000 0.274428 0.113824 0.00 . .
7 Si 4c 0.750000 0.225572 0.613824 0.00 . .
8 Si 4c 0.750000 0.725572 0.886176 0.00 . .
9 Ni 4c 0.250000 0.141241 0.438838 0.00 . .
10 Ni 4c 0.250000 0.641241 0.061162 0.00 . .
11 Ni 4c 0.750000 0.858759 0.561162 0.00 . .
12 Ni 4c 0.750000 0.358759 0.938838 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 4c 2 Zr 4c 2.13 .
1 Zr 4c 3 Zr 4c 4.22 .
1 Zr 4c 4 Zr 4c 5.20 .
1 Zr 4c 5 Si 4c 3.26 .
1 Zr 4c 6 Si 4c 2.40 .
1 Zr 4c 7 Si 4c 3.64 .
1 Zr 4c 8 Si 4c 3.46 .
1 Zr 4c 9 Ni 4c 2.78 .
1 Zr 4c 10 Ni 4c 2.30 .
1 Zr 4c 11 Ni 4c 3.78 .
1 Zr 4c 12 Ni 4c 3.61 .
2 Zr 4c 3 Zr 4c 5.20 .
2 Zr 4c 4 Zr 4c 4.22 .
2 Zr 4c 5 Si 4c 2.40 .
2 Zr 4c 6 Si 4c 3.26 .
2 Zr 4c 7 Si 4c 3.46 .
2 Zr 4c 8 Si 4c 3.64 .
2 Zr 4c 9 Ni 4c 2.30 .
2 Zr 4c 10 Ni 4c 2.78 .
2 Zr 4c 11 Ni 4c 3.61 .
2 Zr 4c 12 Ni 4c 3.78 .
3 Zr 4c 4 Zr 4c 2.13 .
3 Zr 4c 5 Si 4c 3.64 .
3 Zr 4c 6 Si 4c 3.46 .
3 Zr 4c 7 Si 4c 3.26 .
3 Zr 4c 8 Si 4c 2.40 .
3 Zr 4c 9 Ni 4c 3.78 .
3 Zr 4c 10 Ni 4c 3.61 .
3 Zr 4c 11 Ni 4c 2.78 .
3 Zr 4c 12 Ni 4c 2.30 .
4 Zr 4c 5 Si 4c 3.46 .
4 Zr 4c 6 Si 4c 3.64 .
4 Zr 4c 7 Si 4c 2.40 .
4 Zr 4c 8 Si 4c 3.26 .
4 Zr 4c 9 Ni 4c 3.61 .
4 Zr 4c 10 Ni 4c 3.78 .
4 Zr 4c 11 Ni 4c 2.30 .
4 Zr 4c 12 Ni 4c 2.78 .
5 Si 4c 6 Si 4c 2.76 .
5 Si 4c 7 Si 4c 4.03 .
5 Si 4c 8 Si 4c 4.88 .
5 Si 4c 9 Ni 4c 1.45 .
5 Si 4c 10 Ni 4c 2.43 .
5 Si 4c 11 Ni 4c 3.50 .
5 Si 4c 12 Ni 4c 4.87 .
6 Si 4c 7 Si 4c 4.88 .
6 Si 4c 8 Si 4c 4.03 .
6 Si 4c 9 Ni 4c 2.43 .
6 Si 4c 10 Ni 4c 1.45 .
6 Si 4c 11 Ni 4c 4.87 .
6 Si 4c 12 Ni 4c 3.50 .
7 Si 4c 8 Si 4c 2.76 .
7 Si 4c 9 Ni 4c 3.50 .
7 Si 4c 10 Ni 4c 4.87 .
7 Si 4c 11 Ni 4c 1.45 .
7 Si 4c 12 Ni 4c 2.43 .
8 Si 4c 9 Ni 4c 4.87 .
8 Si 4c 10 Ni 4c 3.50 .
8 Si 4c 11 Ni 4c 2.43 .
8 Si 4c 12 Ni 4c 1.45 .
9 Ni 4c 10 Ni 4c 3.35 .
9 Ni 4c 11 Ni 4c 3.53 .
9 Ni 4c 12 Ni 4c 4.95 .
10 Ni 4c 11 Ni 4c 4.95 .
10 Ni 4c 12 Ni 4c 3.53 .
11 Ni 4c 12 Ni 4c 3.35 .
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-1103272
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