Material:

Zr2Ni7

ID:

MMD-1580

Explore database:

Compounds with the same formula: Zr2Ni7 (2 entries found)
Compounds with the same elements: Zr-Ni (13 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Zr2Ni7

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

4

Structure search

MP

Lattice parameters:

a (Å)

4.6912

b (Å)

8.2317

c (Å)

6.2895

α (deg.)

90.000

β (deg.)

106.054

γ (deg.)

90.000

Volume (Å3)

233.409

Density (g/cm3)

8.442

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-438.4 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Zr2Ni7

2 entries found

Compounds with the same elements: Zr-Ni

13 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 4i 0.607089 0.000000 0.771707 -0.00 . .
2 Zr 4i 0.392911 0.000000 0.228293 -0.00 . .
3 Zr 4i 0.107089 0.500000 0.771707 -0.00 . .
4 Zr 4i 0.892911 0.500000 0.228293 -0.00 . .
5 Ni 2c 0.000000 0.000000 0.500000 0.00 . .
6 Ni 2c 0.126485 0.165860 0.843591 0.00 . .
7 Ni 8j 0.873515 0.165860 0.156409 0.00 . .
8 Ni 8j 0.373515 0.334140 0.156409 0.00 . .
9 Ni 8j 0.626485 0.334140 0.843591 0.00 . .
10 Ni 8j 0.250000 0.250000 0.500000 0.00 . .
11 Ni 8j 0.750000 0.250000 0.500000 0.00 . .
12 Ni 8j 0.500000 0.500000 0.500000 0.00 . .
13 Ni 8j 0.626485 0.665860 0.843591 0.00 . .
14 Ni 8j 0.373515 0.665860 0.156409 0.00 . .
15 Ni 4f 0.873515 0.834140 0.156409 0.00 . .
16 Ni 4f 0.126485 0.834140 0.843591 0.00 . .
17 Ni 4f 0.750000 0.750000 0.500000 0.00 . .
18 Ni 4f 0.250000 0.750000 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 4i 2 Zr 4i 3.29 .
1 Zr 4i 3 Zr 4i 4.74 .
1 Zr 4i 4 Zr 4i 4.99 .
1 Zr 4i 5 Ni 2c 2.84 .
1 Zr 4i 6 Ni 2c 2.72 .
1 Zr 4i 7 Ni 8j 2.76 .
1 Zr 4i 8 Ni 8j 4.01 .
1 Zr 4i 9 Ni 8j 2.78 .
1 Zr 4i 10 Ni 8j 2.89 .
1 Zr 4i 11 Ni 8j 2.87 .
1 Zr 4i 12 Ni 8j 4.43 .
1 Zr 4i 13 Ni 8j 2.78 .
1 Zr 4i 14 Ni 8j 4.01 .
1 Zr 4i 15 Ni 4f 2.76 .
1 Zr 4i 16 Ni 4f 2.72 .
1 Zr 4i 17 Ni 4f 2.87 .
1 Zr 4i 18 Ni 4f 2.89 .
2 Zr 4i 3 Zr 4i 4.99 .
2 Zr 4i 4 Zr 4i 4.74 .
2 Zr 4i 5 Ni 2c 2.84 .
2 Zr 4i 6 Ni 2c 2.76 .
2 Zr 4i 7 Ni 8j 2.72 .
2 Zr 4i 8 Ni 8j 2.78 .
2 Zr 4i 9 Ni 8j 4.01 .
2 Zr 4i 10 Ni 8j 2.87 .
2 Zr 4i 11 Ni 8j 2.89 .
2 Zr 4i 12 Ni 8j 4.43 .
2 Zr 4i 13 Ni 8j 4.01 .
2 Zr 4i 14 Ni 8j 2.78 .
2 Zr 4i 15 Ni 4f 2.72 .
2 Zr 4i 16 Ni 4f 2.76 .
2 Zr 4i 17 Ni 4f 2.89 .
2 Zr 4i 18 Ni 4f 2.87 .
3 Zr 4i 4 Zr 4i 3.29 .
3 Zr 4i 5 Ni 2c 4.43 .
3 Zr 4i 6 Ni 2c 2.78 .
3 Zr 4i 7 Ni 8j 4.01 .
3 Zr 4i 8 Ni 8j 2.76 .
3 Zr 4i 9 Ni 8j 2.72 .
3 Zr 4i 10 Ni 8j 2.87 .
3 Zr 4i 11 Ni 8j 2.89 .
3 Zr 4i 12 Ni 8j 2.84 .
3 Zr 4i 13 Ni 8j 2.72 .
3 Zr 4i 14 Ni 8j 2.76 .
3 Zr 4i 15 Ni 4f 4.01 .
3 Zr 4i 16 Ni 4f 2.78 .
3 Zr 4i 17 Ni 4f 2.89 .
3 Zr 4i 18 Ni 4f 2.87 .
4 Zr 4i 5 Ni 2c 4.43 .
4 Zr 4i 6 Ni 2c 4.01 .
4 Zr 4i 7 Ni 8j 2.78 .
4 Zr 4i 8 Ni 8j 2.72 .
4 Zr 4i 9 Ni 8j 2.76 .
4 Zr 4i 10 Ni 8j 2.89 .
4 Zr 4i 11 Ni 8j 2.87 .
4 Zr 4i 12 Ni 8j 2.84 .
4 Zr 4i 13 Ni 8j 2.76 .
4 Zr 4i 14 Ni 8j 2.72 .
4 Zr 4i 15 Ni 4f 2.78 .
4 Zr 4i 16 Ni 4f 4.01 .
4 Zr 4i 17 Ni 4f 2.87 .
4 Zr 4i 18 Ni 4f 2.89 .
5 Ni 2c 6 Ni 2c 2.49 .
5 Ni 2c 7 Ni 8j 2.49 .
5 Ni 2c 8 Ni 8j 4.17 .
5 Ni 2c 9 Ni 8j 4.17 .
5 Ni 2c 10 Ni 8j 2.37 .
5 Ni 2c 11 Ni 8j 2.37 .
5 Ni 2c 12 Ni 8j 4.74 .
5 Ni 2c 13 Ni 8j 4.17 .
5 Ni 2c 14 Ni 8j 4.17 .
5 Ni 2c 15 Ni 4f 2.49 .
5 Ni 2c 16 Ni 4f 2.49 .
5 Ni 2c 17 Ni 4f 2.37 .
5 Ni 2c 18 Ni 4f 2.37 .
6 Ni 2c 7 Ni 8j 2.56 .
6 Ni 2c 8 Ni 8j 2.42 .
6 Ni 2c 9 Ni 8j 2.72 .
6 Ni 2c 10 Ni 8j 2.49 .
6 Ni 2c 11 Ni 8j 2.48 .
6 Ni 2c 12 Ni 8j 4.17 .
6 Ni 2c 13 Ni 8j 4.74 .
6 Ni 2c 14 Ni 8j 4.57 .
6 Ni 2c 15 Ni 4f 3.75 .
6 Ni 2c 16 Ni 4f 2.73 .
6 Ni 2c 17 Ni 4f 4.17 .
6 Ni 2c 18 Ni 4f 4.17 .
7 Ni 8j 8 Ni 8j 2.72 .
7 Ni 8j 9 Ni 8j 2.42 .
7 Ni 8j 10 Ni 8j 2.48 .
7 Ni 8j 11 Ni 8j 2.49 .
7 Ni 8j 12 Ni 8j 4.17 .
7 Ni 8j 13 Ni 8j 4.57 .
7 Ni 8j 14 Ni 8j 4.74 .
7 Ni 8j 15 Ni 4f 2.73 .
7 Ni 8j 16 Ni 4f 3.75 .
7 Ni 8j 17 Ni 4f 4.17 .
7 Ni 8j 18 Ni 4f 4.17 .
8 Ni 8j 9 Ni 8j 2.56 .
8 Ni 8j 10 Ni 8j 2.49 .
8 Ni 8j 11 Ni 8j 2.48 .
8 Ni 8j 12 Ni 8j 2.49 .
8 Ni 8j 13 Ni 8j 3.75 .
8 Ni 8j 14 Ni 8j 2.73 .
8 Ni 8j 15 Ni 4f 4.74 .
8 Ni 8j 16 Ni 4f 4.57 .
8 Ni 8j 17 Ni 4f 4.17 .
8 Ni 8j 18 Ni 4f 4.17 .
9 Ni 8j 10 Ni 8j 2.48 .
9 Ni 8j 11 Ni 8j 2.49 .
9 Ni 8j 12 Ni 8j 2.49 .
9 Ni 8j 13 Ni 8j 2.73 .
9 Ni 8j 14 Ni 8j 3.75 .
9 Ni 8j 15 Ni 4f 4.57 .
9 Ni 8j 16 Ni 4f 4.74 .
9 Ni 8j 17 Ni 4f 4.17 .
9 Ni 8j 18 Ni 4f 4.17 .
10 Ni 8j 11 Ni 8j 2.35 .
10 Ni 8j 12 Ni 8j 2.37 .
10 Ni 8j 13 Ni 8j 4.17 .
10 Ni 8j 14 Ni 8j 4.17 .
10 Ni 8j 15 Ni 4f 4.17 .
10 Ni 8j 16 Ni 4f 4.17 .
10 Ni 8j 17 Ni 4f 4.74 .
10 Ni 8j 18 Ni 4f 4.12 .
11 Ni 8j 12 Ni 8j 2.37 .
11 Ni 8j 13 Ni 8j 4.17 .
11 Ni 8j 14 Ni 8j 4.17 .
11 Ni 8j 15 Ni 4f 4.17 .
11 Ni 8j 16 Ni 4f 4.17 .
11 Ni 8j 17 Ni 4f 4.12 .
11 Ni 8j 18 Ni 4f 4.74 .
12 Ni 8j 13 Ni 8j 2.49 .
12 Ni 8j 14 Ni 8j 2.49 .
12 Ni 8j 15 Ni 4f 4.17 .
12 Ni 8j 16 Ni 4f 4.17 .
12 Ni 8j 17 Ni 4f 2.37 .
12 Ni 8j 18 Ni 4f 2.37 .
13 Ni 8j 14 Ni 8j 2.56 .
13 Ni 8j 15 Ni 4f 2.42 .
13 Ni 8j 16 Ni 4f 2.72 .
13 Ni 8j 17 Ni 4f 2.49 .
13 Ni 8j 18 Ni 4f 2.48 .
14 Ni 8j 15 Ni 4f 2.72 .
14 Ni 8j 16 Ni 4f 2.42 .
14 Ni 8j 17 Ni 4f 2.48 .
14 Ni 8j 18 Ni 4f 2.49 .
15 Ni 4f 16 Ni 4f 2.56 .
15 Ni 4f 17 Ni 4f 2.49 .
15 Ni 4f 18 Ni 4f 2.48 .
16 Ni 4f 17 Ni 4f 2.48 .
16 Ni 4f 18 Ni 4f 2.49 .
17 Ni 4f 18 Ni 4f 2.35 .
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-2717
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