Material:

ZrMnNi

ID:

MMD-2519

Explore database:

Compounds with the same formula: ZrMnNi (2 entries found)
Compounds with the same elements: Zr-Mn-Ni (3 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

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

ZrMnNi

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)

8.0550

b (Å)

4.8663

c (Å)

8.7450

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

342.786

Density (g/cm3)

7.939

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-297.4 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: ZrMnNi

2 entries found

Compounds with the same elements: Zr-Mn-Ni

3 entries found

Binary compounds in Zr-Mn system

7 entries found

Binary compounds in Zr-Ni system

13 entries found

Binary compounds in Mn-Ni system

5 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.52 μB/cell

Averaged magnetic moment

0.15 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 Zr 4c 0.500000 0.164888 0.188053 -0.07 . .
2 Zr 4c 0.000000 0.335858 0.310532 -0.09 . .
3 Zr 4c 0.000000 0.335858 0.689468 -0.09 . .
4 Zr 4c 0.500000 0.164888 0.811947 -0.07 . .
5 Zr 4c 0.000000 0.664888 0.188053 -0.07 . .
6 Zr 4c 0.500000 0.835858 0.310532 -0.09 . .
7 Zr 4c 0.500000 0.835858 0.689468 -0.09 . .
8 Zr 4c 0.000000 0.664888 0.811947 -0.07 . .
9 Mn 4c 0.500000 0.495519 0.244447 1.47 . .
10 Mn 4c 0.500000 0.495519 0.755553 1.47 . .
11 Mn 4c 0.247176 0.419408 0.000000 -0.51 . .
12 Mn 4c 0.752824 0.419408 0.000000 -0.51 . .
13 Mn 4d 0.000000 0.995519 0.244447 1.47 . .
14 Mn 4d 0.000000 0.995519 0.755553 1.47 . .
15 Mn 4d 0.747176 0.919408 0.000000 -0.51 . .
16 Mn 4d 0.252824 0.919408 0.000000 -0.51 . .
17 Ni 2a 0.000000 0.171477 0.000000 0.00 . .
18 Ni 2a 0.249755 0.082129 0.500000 0.13 . .
19 Ni 4e 0.750245 0.082129 0.500000 0.13 . .
20 Ni 4e 0.500000 0.334348 0.500000 0.09 . .
21 Ni 4e 0.500000 0.671477 0.000000 0.00 . .
22 Ni 4e 0.749755 0.582129 0.500000 0.13 . .
23 Ni 2b 0.250245 0.582129 0.500000 0.13 . .
24 Ni 2b 0.000000 0.834348 0.500000 0.09 . .
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 4.25 .
1 Zr 4c 3 Zr 4c 5.99 .
1 Zr 4c 4 Zr 4c 3.29 .
1 Zr 4c 5 Zr 4c 4.71 .
1 Zr 4c 6 Zr 4c 1.93 .
1 Zr 4c 7 Zr 4c 4.64 .
1 Zr 4c 8 Zr 4c 5.74 .
1 Zr 4c 9 Mn 4c 1.68 .
1 Zr 4c 10 Mn 4c 4.11 .
1 Zr 4c 11 Mn 4c 2.90 .
1 Zr 4c 12 Mn 4c 2.90 .
1 Zr 4c 13 Mn 4d 4.14 .
1 Zr 4c 14 Mn 4d 5.59 .
1 Zr 4c 15 Mn 4d 2.85 .
1 Zr 4c 16 Mn 4d 2.85 .
1 Zr 4c 17 Ni 2a 4.35 .
1 Zr 4c 18 Ni 2a 3.42 .
1 Zr 4c 19 Ni 4e 3.42 .
1 Zr 4c 20 Ni 4e 2.85 .
1 Zr 4c 21 Ni 4e 2.91 .
1 Zr 4c 22 Ni 4e 3.95 .
1 Zr 4c 23 Ni 2b 3.95 .
1 Zr 4c 24 Ni 2b 5.12 .
2 Zr 4c 3 Zr 4c 3.31 .
2 Zr 4c 4 Zr 4c 5.99 .
2 Zr 4c 5 Zr 4c 1.93 .
2 Zr 4c 6 Zr 4c 4.71 .
2 Zr 4c 7 Zr 4c 5.76 .
2 Zr 4c 8 Zr 4c 4.64 .
2 Zr 4c 9 Mn 4c 4.14 .
2 Zr 4c 10 Mn 4c 5.65 .
2 Zr 4c 11 Mn 4c 3.39 .
2 Zr 4c 12 Mn 4c 3.39 .
2 Zr 4c 13 Mn 4d 1.75 .
2 Zr 4c 14 Mn 4d 4.23 .
2 Zr 4c 15 Mn 4d 3.95 .
2 Zr 4c 16 Mn 4d 3.95 .
2 Zr 4c 17 Ni 2a 2.83 .
2 Zr 4c 18 Ni 2a 2.88 .
2 Zr 4c 19 Ni 4e 2.88 .
2 Zr 4c 20 Ni 4e 4.36 .
2 Zr 4c 21 Ni 4e 5.12 .
2 Zr 4c 22 Ni 4e 2.87 .
2 Zr 4c 23 Ni 2b 2.87 .
2 Zr 4c 24 Ni 2b 2.94 .
3 Zr 4c 4 Zr 4c 4.25 .
3 Zr 4c 5 Zr 4c 4.64 .
3 Zr 4c 6 Zr 4c 5.76 .
3 Zr 4c 7 Zr 4c 4.71 .
3 Zr 4c 8 Zr 4c 1.93 .
3 Zr 4c 9 Mn 4c 5.65 .
3 Zr 4c 10 Mn 4c 4.14 .
3 Zr 4c 11 Mn 4c 3.39 .
3 Zr 4c 12 Mn 4c 3.39 .
3 Zr 4c 13 Mn 4d 4.23 .
3 Zr 4c 14 Mn 4d 1.75 .
3 Zr 4c 15 Mn 4d 3.95 .
3 Zr 4c 16 Mn 4d 3.95 .
3 Zr 4c 17 Ni 2a 2.83 .
3 Zr 4c 18 Ni 2a 2.88 .
3 Zr 4c 19 Ni 4e 2.88 .
3 Zr 4c 20 Ni 4e 4.36 .
3 Zr 4c 21 Ni 4e 5.12 .
3 Zr 4c 22 Ni 4e 2.87 .
3 Zr 4c 23 Ni 2b 2.87 .
3 Zr 4c 24 Ni 2b 2.94 .
4 Zr 4c 5 Zr 4c 5.74 .
4 Zr 4c 6 Zr 4c 4.64 .
4 Zr 4c 7 Zr 4c 1.93 .
4 Zr 4c 8 Zr 4c 4.71 .
4 Zr 4c 9 Mn 4c 4.11 .
4 Zr 4c 10 Mn 4c 1.68 .
4 Zr 4c 11 Mn 4c 2.90 .
4 Zr 4c 12 Mn 4c 2.90 .
4 Zr 4c 13 Mn 4d 5.59 .
4 Zr 4c 14 Mn 4d 4.14 .
4 Zr 4c 15 Mn 4d 2.85 .
4 Zr 4c 16 Mn 4d 2.85 .
4 Zr 4c 17 Ni 2a 4.35 .
4 Zr 4c 18 Ni 2a 3.42 .
4 Zr 4c 19 Ni 4e 3.42 .
4 Zr 4c 20 Ni 4e 2.85 .
4 Zr 4c 21 Ni 4e 2.91 .
4 Zr 4c 22 Ni 4e 3.95 .
4 Zr 4c 23 Ni 2b 3.95 .
4 Zr 4c 24 Ni 2b 5.12 .
5 Zr 4c 6 Zr 4c 4.25 .
5 Zr 4c 7 Zr 4c 5.99 .
5 Zr 4c 8 Zr 4c 3.29 .
5 Zr 4c 9 Mn 4c 4.14 .
5 Zr 4c 10 Mn 4c 5.59 .
5 Zr 4c 11 Mn 4c 2.85 .
5 Zr 4c 12 Mn 4c 2.85 .
5 Zr 4c 13 Mn 4d 1.68 .
5 Zr 4c 14 Mn 4d 4.11 .
5 Zr 4c 15 Mn 4d 2.90 .
5 Zr 4c 16 Mn 4d 2.90 .
5 Zr 4c 17 Ni 2a 2.91 .
5 Zr 4c 18 Ni 2a 3.95 .
5 Zr 4c 19 Ni 4e 3.95 .
5 Zr 4c 20 Ni 4e 5.12 .
5 Zr 4c 21 Ni 4e 4.35 .
5 Zr 4c 22 Ni 4e 3.42 .
5 Zr 4c 23 Ni 2b 3.42 .
5 Zr 4c 24 Ni 2b 2.85 .
6 Zr 4c 7 Zr 4c 3.31 .
6 Zr 4c 8 Zr 4c 5.99 .
6 Zr 4c 9 Mn 4c 1.75 .
6 Zr 4c 10 Mn 4c 4.23 .
6 Zr 4c 11 Mn 4c 3.95 .
6 Zr 4c 12 Mn 4c 3.95 .
6 Zr 4c 13 Mn 4d 4.14 .
6 Zr 4c 14 Mn 4d 5.65 .
6 Zr 4c 15 Mn 4d 3.39 .
6 Zr 4c 16 Mn 4d 3.39 .
6 Zr 4c 17 Ni 2a 5.12 .
6 Zr 4c 18 Ni 2a 2.87 .
6 Zr 4c 19 Ni 4e 2.87 .
6 Zr 4c 20 Ni 4e 2.94 .
6 Zr 4c 21 Ni 4e 2.83 .
6 Zr 4c 22 Ni 4e 2.88 .
6 Zr 4c 23 Ni 2b 2.88 .
6 Zr 4c 24 Ni 2b 4.36 .
7 Zr 4c 8 Zr 4c 4.25 .
7 Zr 4c 9 Mn 4c 4.23 .
7 Zr 4c 10 Mn 4c 1.75 .
7 Zr 4c 11 Mn 4c 3.95 .
7 Zr 4c 12 Mn 4c 3.95 .
7 Zr 4c 13 Mn 4d 5.65 .
7 Zr 4c 14 Mn 4d 4.14 .
7 Zr 4c 15 Mn 4d 3.39 .
7 Zr 4c 16 Mn 4d 3.39 .
7 Zr 4c 17 Ni 2a 5.12 .
7 Zr 4c 18 Ni 2a 2.87 .
7 Zr 4c 19 Ni 4e 2.87 .
7 Zr 4c 20 Ni 4e 2.94 .
7 Zr 4c 21 Ni 4e 2.83 .
7 Zr 4c 22 Ni 4e 2.88 .
7 Zr 4c 23 Ni 2b 2.88 .
7 Zr 4c 24 Ni 2b 4.36 .
8 Zr 4c 9 Mn 4c 5.59 .
8 Zr 4c 10 Mn 4c 4.14 .
8 Zr 4c 11 Mn 4c 2.85 .
8 Zr 4c 12 Mn 4c 2.85 .
8 Zr 4c 13 Mn 4d 4.11 .
8 Zr 4c 14 Mn 4d 1.68 .
8 Zr 4c 15 Mn 4d 2.90 .
8 Zr 4c 16 Mn 4d 2.90 .
8 Zr 4c 17 Ni 2a 2.91 .
8 Zr 4c 18 Ni 2a 3.95 .
8 Zr 4c 19 Ni 4e 3.95 .
8 Zr 4c 20 Ni 4e 5.12 .
8 Zr 4c 21 Ni 4e 4.35 .
8 Zr 4c 22 Ni 4e 3.42 .
8 Zr 4c 23 Ni 2b 3.42 .
8 Zr 4c 24 Ni 2b 2.85 .
9 Mn 4c 10 Mn 4c 4.28 .
9 Mn 4c 11 Mn 4c 2.98 .
9 Mn 4c 12 Mn 4c 2.98 .
9 Mn 4c 13 Mn 4d 4.71 .
9 Mn 4c 14 Mn 4d 6.36 .
9 Mn 4c 15 Mn 4d 3.58 .
9 Mn 4c 16 Mn 4d 3.58 .
9 Mn 4c 17 Ni 2a 4.82 .
9 Mn 4c 18 Ni 2a 3.62 .
9 Mn 4c 19 Ni 4e 3.62 .
9 Mn 4c 20 Ni 4e 2.37 .
9 Mn 4c 21 Ni 4e 2.30 .
9 Mn 4c 22 Ni 4e 3.04 .
9 Mn 4c 23 Ni 2b 3.04 .
9 Mn 4c 24 Ni 2b 4.89 .
10 Mn 4c 11 Mn 4c 2.98 .
10 Mn 4c 12 Mn 4c 2.98 .
10 Mn 4c 13 Mn 4d 6.36 .
10 Mn 4c 14 Mn 4d 4.71 .
10 Mn 4c 15 Mn 4d 3.58 .
10 Mn 4c 16 Mn 4d 3.58 .
10 Mn 4c 17 Ni 2a 4.82 .
10 Mn 4c 18 Ni 2a 3.62 .
10 Mn 4c 19 Ni 4e 3.62 .
10 Mn 4c 20 Ni 4e 2.37 .
10 Mn 4c 21 Ni 4e 2.30 .
10 Mn 4c 22 Ni 4e 3.04 .
10 Mn 4c 23 Ni 2b 3.04 .
10 Mn 4c 24 Ni 2b 4.89 .
11 Mn 4c 12 Mn 4c 3.98 .
11 Mn 4c 13 Mn 4d 3.58 .
11 Mn 4c 14 Mn 4d 3.58 .
11 Mn 4c 15 Mn 4d 4.71 .
11 Mn 4c 16 Mn 4d 2.43 .
11 Mn 4c 17 Ni 2a 2.33 .
11 Mn 4c 18 Ni 2a 4.67 .
11 Mn 4c 19 Ni 4e 6.15 .
11 Mn 4c 20 Ni 4e 4.84 .
11 Mn 4c 21 Ni 4e 2.38 .
11 Mn 4c 22 Ni 4e 5.98 .
11 Mn 4c 23 Ni 2b 4.44 .
11 Mn 4c 24 Ni 2b 5.21 .
12 Mn 4c 13 Mn 4d 3.58 .
12 Mn 4c 14 Mn 4d 3.58 .
12 Mn 4c 15 Mn 4d 2.43 .
12 Mn 4c 16 Mn 4d 4.71 .
12 Mn 4c 17 Ni 2a 2.33 .
12 Mn 4c 18 Ni 2a 6.15 .
12 Mn 4c 19 Ni 4e 4.67 .
12 Mn 4c 20 Ni 4e 4.84 .
12 Mn 4c 21 Ni 4e 2.38 .
12 Mn 4c 22 Ni 4e 4.44 .
12 Mn 4c 23 Ni 2b 5.98 .
12 Mn 4c 24 Ni 2b 5.21 .
13 Mn 4d 14 Mn 4d 4.28 .
13 Mn 4d 15 Mn 4d 2.98 .
13 Mn 4d 16 Mn 4d 2.98 .
13 Mn 4d 17 Ni 2a 2.30 .
13 Mn 4d 18 Ni 2a 3.04 .
13 Mn 4d 19 Ni 4e 3.04 .
13 Mn 4d 20 Ni 4e 4.89 .
13 Mn 4d 21 Ni 4e 4.82 .
13 Mn 4d 22 Ni 4e 3.62 .
13 Mn 4d 23 Ni 2b 3.62 .
13 Mn 4d 24 Ni 2b 2.37 .
14 Mn 4d 15 Mn 4d 2.98 .
14 Mn 4d 16 Mn 4d 2.98 .
14 Mn 4d 17 Ni 2a 2.30 .
14 Mn 4d 18 Ni 2a 3.04 .
14 Mn 4d 19 Ni 4e 3.04 .
14 Mn 4d 20 Ni 4e 4.89 .
14 Mn 4d 21 Ni 4e 4.82 .
14 Mn 4d 22 Ni 4e 3.62 .
14 Mn 4d 23 Ni 2b 3.62 .
14 Mn 4d 24 Ni 2b 2.37 .
15 Mn 4d 16 Mn 4d 3.98 .
15 Mn 4d 17 Ni 2a 2.38 .
15 Mn 4d 18 Ni 2a 5.98 .
15 Mn 4d 19 Ni 4e 4.44 .
15 Mn 4d 20 Ni 4e 5.21 .
15 Mn 4d 21 Ni 4e 2.33 .
15 Mn 4d 22 Ni 4e 4.67 .
15 Mn 4d 23 Ni 2b 6.15 .
15 Mn 4d 24 Ni 2b 4.84 .
16 Mn 4d 17 Ni 2a 2.38 .
16 Mn 4d 18 Ni 2a 4.44 .
16 Mn 4d 19 Ni 4e 5.98 .
16 Mn 4d 20 Ni 4e 5.21 .
16 Mn 4d 21 Ni 4e 2.33 .
16 Mn 4d 22 Ni 4e 6.15 .
16 Mn 4d 23 Ni 2b 4.67 .
16 Mn 4d 24 Ni 2b 4.84 .
17 Ni 2a 18 Ni 2a 4.83 .
17 Ni 2a 19 Ni 4e 4.83 .
17 Ni 2a 20 Ni 4e 6.00 .
17 Ni 2a 21 Ni 4e 4.71 .
17 Ni 2a 22 Ni 4e 5.21 .
17 Ni 2a 23 Ni 2b 5.21 .
17 Ni 2a 24 Ni 2b 4.67 .
18 Ni 2a 19 Ni 4e 4.02 .
18 Ni 2a 20 Ni 4e 2.36 .
18 Ni 2a 21 Ni 4e 5.21 .
18 Ni 2a 22 Ni 4e 4.71 .
18 Ni 2a 23 Ni 2b 2.43 .
18 Ni 2a 24 Ni 2b 2.35 .
19 Ni 4e 20 Ni 4e 2.36 .
19 Ni 4e 21 Ni 4e 5.21 .
19 Ni 4e 22 Ni 4e 2.43 .
19 Ni 4e 23 Ni 2b 4.71 .
19 Ni 4e 24 Ni 2b 2.35 .
20 Ni 4e 21 Ni 4e 4.67 .
20 Ni 4e 22 Ni 4e 2.35 .
20 Ni 4e 23 Ni 2b 2.35 .
20 Ni 4e 24 Ni 2b 4.71 .
21 Ni 4e 22 Ni 4e 4.83 .
21 Ni 4e 23 Ni 2b 4.83 .
21 Ni 4e 24 Ni 2b 6.00 .
22 Ni 4e 23 Ni 2b 4.02 .
22 Ni 4e 24 Ni 2b 2.36 .
23 Ni 2b 24 Ni 2b 2.36 .
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-1215315
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