Material:

Zr3(MnNi2)2

ID:

MMD-2529

Explore database:

Compounds with the same formula: Zr3(MnNi2)2 (1 entry 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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Zr3(MnNi2)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

11

Structure search

MP

Lattice parameters:

a (Å)

4.9489

b (Å)

4.9874

c (Å)

12.2614

α (deg.)

90.002

β (deg.)

90.190

γ (deg.)

119.495

Volume (Å3)

263.407

Density (g/cm3)

7.796

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-341.4 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: Zr3(MnNi2)2

1 entry 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

8.22 μB/cell

Averaged magnetic moment

0.46 μB/atom

Magnetic polarization, Js = μ0Ms

0.36 T (= 286.5 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 2i 0.335998 0.663800 0.708942 -0.31 . .
2 Zr 2i 0.997596 0.995877 0.375752 -0.31 . .
3 Zr 2i 0.669220 0.330237 0.042824 -0.30 . .
4 Zr 2i 0.330780 0.669763 0.957176 -0.30 . .
5 Zr 2i 0.002404 0.004123 0.624248 -0.31 . .
6 Zr 2i 0.664002 0.336200 0.291058 -0.31 . .
7 Mn 1h 0.500000 0.500000 0.500000 2.07 . .
8 Mn 2i 0.167632 0.833129 0.166005 2.50 . .
9 Mn 2i 0.832368 0.166871 0.833995 2.50 . .
10 Mn 1g -0.000000 0.500000 0.500000 2.03 . .
11 Ni 2i 0.667783 0.833421 0.166246 0.19 . .
12 Ni 2i 0.332217 0.166579 0.833754 0.19 . .
13 Ni 2i 0.332805 0.667124 0.333763 0.25 . .
14 Ni 2i 0.000000 0.000000 0.000000 0.21 . .
15 Ni 1a 0.667195 0.332876 0.666237 0.25 . .
16 Ni 1f 0.500000 0.000000 0.500000 0.31 . .
17 Ni 2i 0.167831 0.334419 0.166491 0.23 . .
18 Ni 2i 0.832169 0.665581 0.833509 0.23 . .
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 2i 2 Zr 2i 4.99 .
1 Zr 2i 3 Zr 2i 4.99 .
1 Zr 2i 4 Zr 2i 3.04 .
1 Zr 2i 5 Zr 2i 3.04 .
1 Zr 2i 6 Zr 2i 5.85 .
1 Zr 2i 7 Mn 1h 2.93 .
1 Zr 2i 8 Mn 2i 5.79 .
1 Zr 2i 9 Mn 2i 2.93 .
1 Zr 2i 10 Mn 1g 2.94 .
1 Zr 2i 11 Ni 2i 5.78 .
1 Zr 2i 12 Ni 2i 2.91 .
1 Zr 2i 13 Ni 2i 4.60 .
1 Zr 2i 14 Ni 2i 4.57 .
1 Zr 2i 15 Ni 1a 2.89 .
1 Zr 2i 16 Ni 1f 2.95 .
1 Zr 2i 17 Ni 2i 5.79 .
1 Zr 2i 18 Ni 2i 2.88 .
2 Zr 2i 3 Zr 2i 4.97 .
2 Zr 2i 4 Zr 2i 5.87 .
2 Zr 2i 5 Zr 2i 3.05 .
2 Zr 2i 6 Zr 2i 3.04 .
2 Zr 2i 7 Mn 1h 2.92 .
2 Zr 2i 8 Mn 2i 2.94 .
2 Zr 2i 9 Mn 2i 5.80 .
2 Zr 2i 10 Mn 1g 2.91 .
2 Zr 2i 11 Ni 2i 2.93 .
2 Zr 2i 12 Ni 2i 5.79 .
2 Zr 2i 13 Ni 2i 2.90 .
2 Zr 2i 14 Ni 2i 4.61 .
2 Zr 2i 15 Ni 1a 4.57 .
2 Zr 2i 16 Ni 1f 2.90 .
2 Zr 2i 17 Ni 2i 2.96 .
2 Zr 2i 18 Ni 2i 5.80 .
3 Zr 2i 4 Zr 2i 3.04 .
3 Zr 2i 5 Zr 2i 5.87 .
3 Zr 2i 6 Zr 2i 3.04 .
3 Zr 2i 7 Mn 1h 5.79 .
3 Zr 2i 8 Mn 2i 2.92 .
3 Zr 2i 9 Mn 2i 2.92 .
3 Zr 2i 10 Mn 1g 5.78 .
3 Zr 2i 11 Ni 2i 2.90 .
3 Zr 2i 12 Ni 2i 2.94 .
3 Zr 2i 13 Ni 2i 4.56 .
3 Zr 2i 14 Ni 2i 2.89 .
3 Zr 2i 15 Ni 1a 4.62 .
3 Zr 2i 16 Ni 1f 5.79 .
3 Zr 2i 17 Ni 2i 2.88 .
3 Zr 2i 18 Ni 2i 2.95 .
4 Zr 2i 5 Zr 2i 4.97 .
4 Zr 2i 6 Zr 2i 4.99 .
4 Zr 2i 7 Mn 1h 5.79 .
4 Zr 2i 8 Mn 2i 2.92 .
4 Zr 2i 9 Mn 2i 2.92 .
4 Zr 2i 10 Mn 1g 5.78 .
4 Zr 2i 11 Ni 2i 2.94 .
4 Zr 2i 12 Ni 2i 2.90 .
4 Zr 2i 13 Ni 2i 4.62 .
4 Zr 2i 14 Ni 2i 2.89 .
4 Zr 2i 15 Ni 1a 4.56 .
4 Zr 2i 16 Ni 1f 5.79 .
4 Zr 2i 17 Ni 2i 2.95 .
4 Zr 2i 18 Ni 2i 2.88 .
5 Zr 2i 6 Zr 2i 4.99 .
5 Zr 2i 7 Mn 1h 2.92 .
5 Zr 2i 8 Mn 2i 5.80 .
5 Zr 2i 9 Mn 2i 2.94 .
5 Zr 2i 10 Mn 1g 2.91 .
5 Zr 2i 11 Ni 2i 5.79 .
5 Zr 2i 12 Ni 2i 2.93 .
5 Zr 2i 13 Ni 2i 4.57 .
5 Zr 2i 14 Ni 2i 4.61 .
5 Zr 2i 15 Ni 1a 2.90 .
5 Zr 2i 16 Ni 1f 2.90 .
5 Zr 2i 17 Ni 2i 5.80 .
5 Zr 2i 18 Ni 2i 2.96 .
6 Zr 2i 7 Mn 1h 2.93 .
6 Zr 2i 8 Mn 2i 2.93 .
6 Zr 2i 9 Mn 2i 5.79 .
6 Zr 2i 10 Mn 1g 2.94 .
6 Zr 2i 11 Ni 2i 2.91 .
6 Zr 2i 12 Ni 2i 5.78 .
6 Zr 2i 13 Ni 2i 2.89 .
6 Zr 2i 14 Ni 2i 4.57 .
6 Zr 2i 15 Ni 1a 4.60 .
6 Zr 2i 16 Ni 1f 2.95 .
6 Zr 2i 17 Ni 2i 2.88 .
6 Zr 2i 18 Ni 2i 5.79 .
7 Mn 1h 8 Mn 2i 4.99 .
7 Mn 1h 9 Mn 2i 4.99 .
7 Mn 1h 10 Mn 1g 2.47 .
7 Mn 1h 11 Ni 2i 4.34 .
7 Mn 1h 12 Ni 2i 4.34 .
7 Mn 1h 13 Ni 2i 2.49 .
7 Mn 1h 14 Ni 2i 6.61 .
7 Mn 1h 15 Ni 1a 2.49 .
7 Mn 1h 16 Ni 1f 2.49 .
7 Mn 1h 17 Ni 2i 4.33 .
7 Mn 1h 18 Ni 2i 4.33 .
8 Mn 2i 9 Mn 2i 4.98 .
8 Mn 2i 10 Mn 1g 4.35 .
8 Mn 2i 11 Ni 2i 2.47 .
8 Mn 2i 12 Ni 2i 4.33 .
8 Mn 2i 13 Ni 2i 2.50 .
8 Mn 2i 14 Ni 2i 2.49 .
8 Mn 2i 15 Ni 1a 6.61 .
8 Mn 2i 16 Ni 1f 4.33 .
8 Mn 2i 17 Ni 2i 2.49 .
8 Mn 2i 18 Ni 2i 4.32 .
9 Mn 2i 10 Mn 1g 4.35 .
9 Mn 2i 11 Ni 2i 4.33 .
9 Mn 2i 12 Ni 2i 2.47 .
9 Mn 2i 13 Ni 2i 6.61 .
9 Mn 2i 14 Ni 2i 2.49 .
9 Mn 2i 15 Ni 1a 2.50 .
9 Mn 2i 16 Ni 1f 4.33 .
9 Mn 2i 17 Ni 2i 4.32 .
9 Mn 2i 18 Ni 2i 2.49 .
10 Mn 1g 11 Ni 2i 4.99 .
10 Mn 1g 12 Ni 2i 4.99 .
10 Mn 1g 13 Ni 2i 2.50 .
10 Mn 1g 14 Ni 2i 6.62 .
10 Mn 1g 15 Ni 1a 2.50 .
10 Mn 1g 16 Ni 1f 2.50 .
10 Mn 1g 17 Ni 2i 4.33 .
10 Mn 1g 18 Ni 2i 4.33 .
11 Ni 2i 12 Ni 2i 4.98 .
11 Ni 2i 13 Ni 2i 2.51 .
11 Ni 2i 14 Ni 2i 2.50 .
11 Ni 2i 15 Ni 1a 6.62 .
11 Ni 2i 16 Ni 1f 4.34 .
11 Ni 2i 17 Ni 2i 2.50 .
11 Ni 2i 18 Ni 2i 4.32 .
12 Ni 2i 13 Ni 2i 6.62 .
12 Ni 2i 14 Ni 2i 2.50 .
12 Ni 2i 15 Ni 1a 2.51 .
12 Ni 2i 16 Ni 1f 4.34 .
12 Ni 2i 17 Ni 2i 4.32 .
12 Ni 2i 18 Ni 2i 2.50 .
13 Ni 2i 14 Ni 2i 4.99 .
13 Ni 2i 15 Ni 1a 4.98 .
13 Ni 2i 16 Ni 1f 2.50 .
13 Ni 2i 17 Ni 2i 2.51 .
13 Ni 2i 18 Ni 2i 6.60 .
14 Ni 2i 15 Ni 1a 4.99 .
14 Ni 2i 16 Ni 1f 6.60 .
14 Ni 2i 17 Ni 2i 2.50 .
14 Ni 2i 18 Ni 2i 2.50 .
15 Ni 1a 16 Ni 1f 2.50 .
15 Ni 1a 17 Ni 2i 6.60 .
15 Ni 1a 18 Ni 2i 2.51 .
16 Ni 1f 17 Ni 2i 4.99 .
16 Ni 1f 18 Ni 2i 4.99 .
17 Ni 2i 18 Ni 2i 4.98 .
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-1215885
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