Material:

ZrCoNi

ID:

MMD-2517

Explore database:

Compounds with the same formula: ZrCoNi (1 entry found)
Compounds with the same elements: Zr-Co-Ni (4 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

74

Hermann-Mauguin

Imma

Hall

-I 2b 2

Point group

mmm

Structure data:

Normalized formula

ZrCoNi

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)

4.8600

b (Å)

4.9364

c (Å)

6.9367

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

166.417

Density (g/cm3)

8.336

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-375.1 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: ZrCoNi

1 entry found

Compounds with the same elements: Zr-Co-Ni

4 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-Ni system

13 entries found

Binary compounds in Co-Ni system

8 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.04 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 4e 0.000000 0.250000 0.872849 -0.00 . .
2 Zr 4e 0.500000 0.250000 0.627151 -0.00 . .
3 Zr 4e 0.500000 0.750000 0.372849 -0.00 . .
4 Zr 4e 0.000000 0.750000 0.127151 -0.00 . .
5 Co 4b 0.500000 0.000000 0.000000 0.01 . .
6 Co 4b 0.500000 0.500000 0.000000 0.01 . .
7 Co 4b 0.000000 0.500000 0.500000 0.01 . .
8 Co 4b 0.000000 0.000000 0.500000 0.01 . .
9 Ni 4c 0.750000 0.250000 0.250000 0.00 . .
10 Ni 4c 0.250000 0.250000 0.250000 0.00 . .
11 Ni 4c 0.250000 0.750000 0.750000 0.00 . .
12 Ni 4c 0.750000 0.750000 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 4e 2 Zr 4e 2.97 .
1 Zr 4e 3 Zr 4e 4.90 .
1 Zr 4e 4 Zr 4e 3.03 .
1 Zr 4e 5 Co 4b 2.86 .
1 Zr 4e 6 Co 4b 2.86 .
1 Zr 4e 7 Co 4b 2.87 .
1 Zr 4e 8 Co 4b 2.87 .
1 Zr 4e 9 Ni 4c 2.88 .
1 Zr 4e 10 Ni 4c 2.88 .
1 Zr 4e 11 Ni 4c 2.88 .
1 Zr 4e 12 Ni 4c 2.88 .
2 Zr 4e 3 Zr 4e 3.03 .
2 Zr 4e 4 Zr 4e 4.90 .
2 Zr 4e 5 Co 4b 2.87 .
2 Zr 4e 6 Co 4b 2.87 .
2 Zr 4e 7 Co 4b 2.86 .
2 Zr 4e 8 Co 4b 2.86 .
2 Zr 4e 9 Ni 4c 2.88 .
2 Zr 4e 10 Ni 4c 2.88 .
2 Zr 4e 11 Ni 4c 2.88 .
2 Zr 4e 12 Ni 4c 2.88 .
3 Zr 4e 4 Zr 4e 2.97 .
3 Zr 4e 5 Co 4b 2.87 .
3 Zr 4e 6 Co 4b 2.87 .
3 Zr 4e 7 Co 4b 2.86 .
3 Zr 4e 8 Co 4b 2.86 .
3 Zr 4e 9 Ni 4c 2.88 .
3 Zr 4e 10 Ni 4c 2.88 .
3 Zr 4e 11 Ni 4c 2.88 .
3 Zr 4e 12 Ni 4c 2.88 .
4 Zr 4e 5 Co 4b 2.86 .
4 Zr 4e 6 Co 4b 2.86 .
4 Zr 4e 7 Co 4b 2.87 .
4 Zr 4e 8 Co 4b 2.87 .
4 Zr 4e 9 Ni 4c 2.88 .
4 Zr 4e 10 Ni 4c 2.88 .
4 Zr 4e 11 Ni 4c 2.88 .
4 Zr 4e 12 Ni 4c 2.88 .
5 Co 4b 6 Co 4b 2.47 .
5 Co 4b 7 Co 4b 4.90 .
5 Co 4b 8 Co 4b 4.23 .
5 Co 4b 9 Ni 4c 2.45 .
5 Co 4b 10 Ni 4c 2.45 .
5 Co 4b 11 Ni 4c 2.45 .
5 Co 4b 12 Ni 4c 2.45 .
6 Co 4b 7 Co 4b 4.23 .
6 Co 4b 8 Co 4b 4.90 .
6 Co 4b 9 Ni 4c 2.45 .
6 Co 4b 10 Ni 4c 2.45 .
6 Co 4b 11 Ni 4c 2.45 .
6 Co 4b 12 Ni 4c 2.45 .
7 Co 4b 8 Co 4b 2.47 .
7 Co 4b 9 Ni 4c 2.45 .
7 Co 4b 10 Ni 4c 2.45 .
7 Co 4b 11 Ni 4c 2.45 .
7 Co 4b 12 Ni 4c 2.45 .
8 Co 4b 9 Ni 4c 2.45 .
8 Co 4b 10 Ni 4c 2.45 .
8 Co 4b 11 Ni 4c 2.45 .
8 Co 4b 12 Ni 4c 2.45 .
9 Ni 4c 10 Ni 4c 2.43 .
9 Ni 4c 11 Ni 4c 4.90 .
9 Ni 4c 12 Ni 4c 4.26 .
10 Ni 4c 11 Ni 4c 4.26 .
10 Ni 4c 12 Ni 4c 4.90 .
11 Ni 4c 12 Ni 4c 2.43 .
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-1215275
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