Material:

ZrCrNi

ID:

MMD-3211

Explore database:

Compounds with the same formula: ZrCrNi (1 entry found)
Compounds with the same elements: Zr-Cr-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

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

ZrCrNi

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

7.9716

b (Å)

4.9999

c (Å)

8.8640

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

353.292

Density (g/cm3)

7.592

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-208.5 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: ZrCrNi

1 entry found

Compounds with the same elements: Zr-Cr-Ni

1 entry found

Binary compounds in Zr-Cr system

3 entries found

Binary compounds in Zr-Ni system

13 entries found

Binary compounds in Cr-Ni system

13 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 4c 0.500000 0.165716 0.191517 0.00 . .
2 Zr 4c 0.000000 0.334760 0.311182 0.00 . .
3 Zr 4c 0.000000 0.334760 0.688818 0.00 . .
4 Zr 4c 0.500000 0.165716 0.808483 0.00 . .
5 Zr 4c 0.000000 0.665716 0.191517 0.00 . .
6 Zr 4c 0.500000 0.834760 0.311182 0.00 . .
7 Zr 4c 0.500000 0.834760 0.688818 0.00 . .
8 Zr 4c 0.000000 0.665716 0.808483 0.00 . .
9 Cr 4c 0.500000 0.493021 0.241335 -0.01 . .
10 Cr 4c 0.500000 0.493021 0.758665 -0.01 . .
11 Cr 4c 0.249540 0.421452 0.000000 0.00 . .
12 Cr 4c 0.750460 0.421452 0.000000 0.00 . .
13 Cr 4d 0.000000 0.993021 0.241335 -0.01 . .
14 Cr 4d 0.000000 0.993021 0.758665 -0.01 . .
15 Cr 4d 0.749540 0.921452 0.000000 0.00 . .
16 Cr 4d 0.250460 0.921452 0.000000 0.00 . .
17 Ni 2a 0.000000 0.175959 0.000000 0.00 . .
18 Ni 2a 0.249006 0.080656 0.500000 -0.00 . .
19 Ni 4e 0.750994 0.080656 0.500000 -0.00 . .
20 Ni 4e 0.500000 0.332880 0.500000 -0.00 . .
21 Ni 4e 0.500000 0.675959 0.000000 0.00 . .
22 Ni 4e 0.749006 0.580656 0.500000 -0.00 . .
23 Ni 2b 0.250994 0.580656 0.500000 -0.00 . .
24 Ni 2b 0.000000 0.832880 0.500000 -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 4.21 .
1 Zr 4c 3 Zr 4c 6.00 .
1 Zr 4c 4 Zr 4c 3.40 .
1 Zr 4c 5 Zr 4c 4.70 .
1 Zr 4c 6 Zr 4c 1.97 .
1 Zr 4c 7 Zr 4c 4.71 .
1 Zr 4c 8 Zr 4c 5.80 .
1 Zr 4c 9 Cr 4c 1.70 .
1 Zr 4c 10 Cr 4c 4.17 .
1 Zr 4c 11 Cr 4c 2.92 .
1 Zr 4c 12 Cr 4c 2.92 .
1 Zr 4c 13 Cr 4d 4.10 .
1 Zr 4c 14 Cr 4d 5.60 .
1 Zr 4c 15 Cr 4d 2.89 .
1 Zr 4c 16 Cr 4d 2.89 .
1 Zr 4c 17 Ni 2a 4.33 .
1 Zr 4c 18 Ni 2a 3.41 .
1 Zr 4c 19 Ni 4e 3.41 .
1 Zr 4c 20 Ni 4e 2.86 .
1 Zr 4c 21 Ni 4e 2.98 .
1 Zr 4c 22 Ni 4e 3.96 .
1 Zr 4c 23 Ni 2b 3.96 .
1 Zr 4c 24 Ni 2b 5.11 .
2 Zr 4c 3 Zr 4c 3.35 .
2 Zr 4c 4 Zr 4c 6.00 .
2 Zr 4c 5 Zr 4c 1.97 .
2 Zr 4c 6 Zr 4c 4.70 .
2 Zr 4c 7 Zr 4c 5.77 .
2 Zr 4c 8 Zr 4c 4.71 .
2 Zr 4c 9 Cr 4c 4.11 .
2 Zr 4c 10 Cr 4c 5.68 .
2 Zr 4c 11 Cr 4c 3.43 .
2 Zr 4c 12 Cr 4c 3.43 .
2 Zr 4c 13 Cr 4d 1.82 .
2 Zr 4c 14 Cr 4d 4.32 .
2 Zr 4c 15 Cr 4d 3.98 .
2 Zr 4c 16 Cr 4d 3.98 .
2 Zr 4c 17 Ni 2a 2.87 .
2 Zr 4c 18 Ni 2a 2.89 .
2 Zr 4c 19 Ni 4e 2.89 .
2 Zr 4c 20 Ni 4e 4.32 .
2 Zr 4c 21 Ni 4e 5.14 .
2 Zr 4c 22 Ni 4e 2.88 .
2 Zr 4c 23 Ni 2b 2.88 .
2 Zr 4c 24 Ni 2b 3.00 .
3 Zr 4c 4 Zr 4c 4.21 .
3 Zr 4c 5 Zr 4c 4.71 .
3 Zr 4c 6 Zr 4c 5.77 .
3 Zr 4c 7 Zr 4c 4.70 .
3 Zr 4c 8 Zr 4c 1.97 .
3 Zr 4c 9 Cr 4c 5.68 .
3 Zr 4c 10 Cr 4c 4.11 .
3 Zr 4c 11 Cr 4c 3.43 .
3 Zr 4c 12 Cr 4c 3.43 .
3 Zr 4c 13 Cr 4d 4.32 .
3 Zr 4c 14 Cr 4d 1.82 .
3 Zr 4c 15 Cr 4d 3.98 .
3 Zr 4c 16 Cr 4d 3.98 .
3 Zr 4c 17 Ni 2a 2.87 .
3 Zr 4c 18 Ni 2a 2.89 .
3 Zr 4c 19 Ni 4e 2.89 .
3 Zr 4c 20 Ni 4e 4.32 .
3 Zr 4c 21 Ni 4e 5.14 .
3 Zr 4c 22 Ni 4e 2.88 .
3 Zr 4c 23 Ni 2b 2.88 .
3 Zr 4c 24 Ni 2b 3.00 .
4 Zr 4c 5 Zr 4c 5.80 .
4 Zr 4c 6 Zr 4c 4.71 .
4 Zr 4c 7 Zr 4c 1.97 .
4 Zr 4c 8 Zr 4c 4.70 .
4 Zr 4c 9 Cr 4c 4.17 .
4 Zr 4c 10 Cr 4c 1.70 .
4 Zr 4c 11 Cr 4c 2.92 .
4 Zr 4c 12 Cr 4c 2.92 .
4 Zr 4c 13 Cr 4d 5.60 .
4 Zr 4c 14 Cr 4d 4.10 .
4 Zr 4c 15 Cr 4d 2.89 .
4 Zr 4c 16 Cr 4d 2.89 .
4 Zr 4c 17 Ni 2a 4.33 .
4 Zr 4c 18 Ni 2a 3.41 .
4 Zr 4c 19 Ni 4e 3.41 .
4 Zr 4c 20 Ni 4e 2.86 .
4 Zr 4c 21 Ni 4e 2.98 .
4 Zr 4c 22 Ni 4e 3.96 .
4 Zr 4c 23 Ni 2b 3.96 .
4 Zr 4c 24 Ni 2b 5.11 .
5 Zr 4c 6 Zr 4c 4.21 .
5 Zr 4c 7 Zr 4c 6.00 .
5 Zr 4c 8 Zr 4c 3.40 .
5 Zr 4c 9 Cr 4c 4.10 .
5 Zr 4c 10 Cr 4c 5.60 .
5 Zr 4c 11 Cr 4c 2.89 .
5 Zr 4c 12 Cr 4c 2.89 .
5 Zr 4c 13 Cr 4d 1.70 .
5 Zr 4c 14 Cr 4d 4.17 .
5 Zr 4c 15 Cr 4d 2.92 .
5 Zr 4c 16 Cr 4d 2.92 .
5 Zr 4c 17 Ni 2a 2.98 .
5 Zr 4c 18 Ni 2a 3.96 .
5 Zr 4c 19 Ni 4e 3.96 .
5 Zr 4c 20 Ni 4e 5.11 .
5 Zr 4c 21 Ni 4e 4.33 .
5 Zr 4c 22 Ni 4e 3.41 .
5 Zr 4c 23 Ni 2b 3.41 .
5 Zr 4c 24 Ni 2b 2.86 .
6 Zr 4c 7 Zr 4c 3.35 .
6 Zr 4c 8 Zr 4c 6.00 .
6 Zr 4c 9 Cr 4c 1.82 .
6 Zr 4c 10 Cr 4c 4.32 .
6 Zr 4c 11 Cr 4c 3.98 .
6 Zr 4c 12 Cr 4c 3.98 .
6 Zr 4c 13 Cr 4d 4.11 .
6 Zr 4c 14 Cr 4d 5.68 .
6 Zr 4c 15 Cr 4d 3.43 .
6 Zr 4c 16 Cr 4d 3.43 .
6 Zr 4c 17 Ni 2a 5.14 .
6 Zr 4c 18 Ni 2a 2.88 .
6 Zr 4c 19 Ni 4e 2.88 .
6 Zr 4c 20 Ni 4e 3.00 .
6 Zr 4c 21 Ni 4e 2.87 .
6 Zr 4c 22 Ni 4e 2.89 .
6 Zr 4c 23 Ni 2b 2.89 .
6 Zr 4c 24 Ni 2b 4.32 .
7 Zr 4c 8 Zr 4c 4.21 .
7 Zr 4c 9 Cr 4c 4.32 .
7 Zr 4c 10 Cr 4c 1.82 .
7 Zr 4c 11 Cr 4c 3.98 .
7 Zr 4c 12 Cr 4c 3.98 .
7 Zr 4c 13 Cr 4d 5.68 .
7 Zr 4c 14 Cr 4d 4.11 .
7 Zr 4c 15 Cr 4d 3.43 .
7 Zr 4c 16 Cr 4d 3.43 .
7 Zr 4c 17 Ni 2a 5.14 .
7 Zr 4c 18 Ni 2a 2.88 .
7 Zr 4c 19 Ni 4e 2.88 .
7 Zr 4c 20 Ni 4e 3.00 .
7 Zr 4c 21 Ni 4e 2.87 .
7 Zr 4c 22 Ni 4e 2.89 .
7 Zr 4c 23 Ni 2b 2.89 .
7 Zr 4c 24 Ni 2b 4.32 .
8 Zr 4c 9 Cr 4c 5.60 .
8 Zr 4c 10 Cr 4c 4.10 .
8 Zr 4c 11 Cr 4c 2.89 .
8 Zr 4c 12 Cr 4c 2.89 .
8 Zr 4c 13 Cr 4d 4.17 .
8 Zr 4c 14 Cr 4d 1.70 .
8 Zr 4c 15 Cr 4d 2.92 .
8 Zr 4c 16 Cr 4d 2.92 .
8 Zr 4c 17 Ni 2a 2.98 .
8 Zr 4c 18 Ni 2a 3.96 .
8 Zr 4c 19 Ni 4e 3.96 .
8 Zr 4c 20 Ni 4e 5.11 .
8 Zr 4c 21 Ni 4e 4.33 .
8 Zr 4c 22 Ni 4e 3.41 .
8 Zr 4c 23 Ni 2b 3.41 .
8 Zr 4c 24 Ni 2b 2.86 .
9 Cr 4c 10 Cr 4c 4.28 .
9 Cr 4c 11 Cr 4c 2.95 .
9 Cr 4c 12 Cr 4c 2.95 .
9 Cr 4c 13 Cr 4d 4.70 .
9 Cr 4c 14 Cr 4d 6.36 .
9 Cr 4c 15 Cr 4d 3.62 .
9 Cr 4c 16 Cr 4d 3.62 .
9 Cr 4c 17 Ni 2a 4.79 .
9 Cr 4c 18 Ni 2a 3.68 .
9 Cr 4c 19 Ni 4e 3.68 .
9 Cr 4c 20 Ni 4e 2.43 .
9 Cr 4c 21 Ni 4e 2.33 .
9 Cr 4c 22 Ni 4e 3.06 .
9 Cr 4c 23 Ni 2b 3.06 .
9 Cr 4c 24 Ni 2b 4.90 .
10 Cr 4c 11 Cr 4c 2.95 .
10 Cr 4c 12 Cr 4c 2.95 .
10 Cr 4c 13 Cr 4d 6.36 .
10 Cr 4c 14 Cr 4d 4.70 .
10 Cr 4c 15 Cr 4d 3.62 .
10 Cr 4c 16 Cr 4d 3.62 .
10 Cr 4c 17 Ni 2a 4.79 .
10 Cr 4c 18 Ni 2a 3.68 .
10 Cr 4c 19 Ni 4e 3.68 .
10 Cr 4c 20 Ni 4e 2.43 .
10 Cr 4c 21 Ni 4e 2.33 .
10 Cr 4c 22 Ni 4e 3.06 .
10 Cr 4c 23 Ni 2b 3.06 .
10 Cr 4c 24 Ni 2b 4.90 .
11 Cr 4c 12 Cr 4c 3.98 .
11 Cr 4c 13 Cr 4d 3.62 .
11 Cr 4c 14 Cr 4d 3.62 .
11 Cr 4c 15 Cr 4d 4.70 .
11 Cr 4c 16 Cr 4d 2.50 .
11 Cr 4c 17 Ni 2a 2.34 .
11 Cr 4c 18 Ni 2a 4.75 .
11 Cr 4c 19 Ni 4e 6.19 .
11 Cr 4c 20 Ni 4e 4.88 .
11 Cr 4c 21 Ni 4e 2.37 .
11 Cr 4c 22 Ni 4e 6.01 .
11 Cr 4c 23 Ni 2b 4.50 .
11 Cr 4c 24 Ni 2b 5.28 .
12 Cr 4c 13 Cr 4d 3.62 .
12 Cr 4c 14 Cr 4d 3.62 .
12 Cr 4c 15 Cr 4d 2.50 .
12 Cr 4c 16 Cr 4d 4.70 .
12 Cr 4c 17 Ni 2a 2.34 .
12 Cr 4c 18 Ni 2a 6.19 .
12 Cr 4c 19 Ni 4e 4.75 .
12 Cr 4c 20 Ni 4e 4.88 .
12 Cr 4c 21 Ni 4e 2.37 .
12 Cr 4c 22 Ni 4e 4.50 .
12 Cr 4c 23 Ni 2b 6.01 .
12 Cr 4c 24 Ni 2b 5.28 .
13 Cr 4d 14 Cr 4d 4.28 .
13 Cr 4d 15 Cr 4d 2.95 .
13 Cr 4d 16 Cr 4d 2.95 .
13 Cr 4d 17 Ni 2a 2.33 .
13 Cr 4d 18 Ni 2a 3.06 .
13 Cr 4d 19 Ni 4e 3.06 .
13 Cr 4d 20 Ni 4e 4.90 .
13 Cr 4d 21 Ni 4e 4.79 .
13 Cr 4d 22 Ni 4e 3.68 .
13 Cr 4d 23 Ni 2b 3.68 .
13 Cr 4d 24 Ni 2b 2.43 .
14 Cr 4d 15 Cr 4d 2.95 .
14 Cr 4d 16 Cr 4d 2.95 .
14 Cr 4d 17 Ni 2a 2.33 .
14 Cr 4d 18 Ni 2a 3.06 .
14 Cr 4d 19 Ni 4e 3.06 .
14 Cr 4d 20 Ni 4e 4.90 .
14 Cr 4d 21 Ni 4e 4.79 .
14 Cr 4d 22 Ni 4e 3.68 .
14 Cr 4d 23 Ni 2b 3.68 .
14 Cr 4d 24 Ni 2b 2.43 .
15 Cr 4d 16 Cr 4d 3.98 .
15 Cr 4d 17 Ni 2a 2.37 .
15 Cr 4d 18 Ni 2a 6.01 .
15 Cr 4d 19 Ni 4e 4.50 .
15 Cr 4d 20 Ni 4e 5.28 .
15 Cr 4d 21 Ni 4e 2.34 .
15 Cr 4d 22 Ni 4e 4.75 .
15 Cr 4d 23 Ni 2b 6.19 .
15 Cr 4d 24 Ni 2b 4.88 .
16 Cr 4d 17 Ni 2a 2.37 .
16 Cr 4d 18 Ni 2a 4.50 .
16 Cr 4d 19 Ni 4e 6.01 .
16 Cr 4d 20 Ni 4e 5.28 .
16 Cr 4d 21 Ni 4e 2.34 .
16 Cr 4d 22 Ni 4e 6.19 .
16 Cr 4d 23 Ni 2b 4.75 .
16 Cr 4d 24 Ni 2b 4.88 .
17 Ni 2a 18 Ni 2a 4.88 .
17 Ni 2a 19 Ni 4e 4.88 .
17 Ni 2a 20 Ni 4e 6.01 .
17 Ni 2a 21 Ni 4e 4.70 .
17 Ni 2a 22 Ni 4e 5.27 .
17 Ni 2a 23 Ni 2b 5.27 .
17 Ni 2a 24 Ni 2b 4.75 .
18 Ni 2a 19 Ni 4e 3.97 .
18 Ni 2a 20 Ni 4e 2.37 .
18 Ni 2a 21 Ni 4e 5.27 .
18 Ni 2a 22 Ni 4e 4.70 .
18 Ni 2a 23 Ni 2b 2.50 .
18 Ni 2a 24 Ni 2b 2.34 .
19 Ni 4e 20 Ni 4e 2.37 .
19 Ni 4e 21 Ni 4e 5.27 .
19 Ni 4e 22 Ni 4e 2.50 .
19 Ni 4e 23 Ni 2b 4.70 .
19 Ni 4e 24 Ni 2b 2.34 .
20 Ni 4e 21 Ni 4e 4.75 .
20 Ni 4e 22 Ni 4e 2.34 .
20 Ni 4e 23 Ni 2b 2.34 .
20 Ni 4e 24 Ni 2b 4.70 .
21 Ni 4e 22 Ni 4e 4.88 .
21 Ni 4e 23 Ni 2b 4.88 .
21 Ni 4e 24 Ni 2b 6.01 .
22 Ni 4e 23 Ni 2b 3.97 .
22 Ni 4e 24 Ni 2b 2.37 .
23 Ni 2b 24 Ni 2b 2.37 .
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-1215355
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