Material:

Zr

ID:

MMD-849

Explore database:

Compounds with the same formula: Zr (5 entries found)
Compounds with the same elements: Zr (5 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

72

Hermann-Mauguin

Ibam

Hall

-I 2 2c

Point group

mmm

Structure data:

Normalized formula

Zr

The number of formula units per unit cell

12

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

5.4999

b (Å)

8.3202

c (Å)

6.2005

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

283.734

Density (g/cm3)

6.407

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

17.5 meV/atom

Formation energy above hull

17.5 meV/atom

Phase diagram:


Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: Zr

5 entries found

Compounds with the same elements: Zr

5 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 4b 0.500000 0.750000 0.000000 -0.00 . .
2 Zr 4b 0.000000 0.750000 0.500000 -0.00 . .
3 Zr 4b 0.082443 0.000000 0.822893 0.00 . .
4 Zr 4b 0.917557 0.500000 0.822893 0.00 . .
5 Zr 8j 0.417557 0.500000 0.677107 0.00 . .
6 Zr 8j 0.582443 0.000000 0.677107 0.00 . .
7 Zr 8j 0.000000 0.250000 0.500000 -0.00 . .
8 Zr 8j 0.500000 0.250000 0.000000 -0.00 . .
9 Zr 8j 0.582443 0.500000 0.322893 0.00 . .
10 Zr 8j 0.417557 0.000000 0.322893 0.00 . .
11 Zr 8j 0.917557 0.000000 0.177107 0.00 . .
12 Zr 8j 0.082443 0.500000 0.177107 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 4b 2 Zr 4b 4.14 .
1 Zr 4b 3 Zr 4b 3.29 .
1 Zr 4b 4 Zr 4b 3.29 .
1 Zr 4b 5 Zr 8j 2.92 .
1 Zr 4b 6 Zr 8j 2.92 .
1 Zr 4b 7 Zr 8j 5.87 .
1 Zr 4b 8 Zr 8j 4.16 .
1 Zr 4b 9 Zr 8j 2.92 .
1 Zr 4b 10 Zr 8j 2.92 .
1 Zr 4b 11 Zr 8j 3.29 .
1 Zr 4b 12 Zr 8j 3.29 .
2 Zr 4b 3 Zr 4b 2.92 .
2 Zr 4b 4 Zr 4b 2.92 .
2 Zr 4b 5 Zr 8j 3.29 .
2 Zr 4b 6 Zr 8j 3.29 .
2 Zr 4b 7 Zr 8j 4.16 .
2 Zr 4b 8 Zr 8j 5.87 .
2 Zr 4b 9 Zr 8j 3.29 .
2 Zr 4b 10 Zr 8j 3.29 .
2 Zr 4b 11 Zr 8j 2.92 .
2 Zr 4b 12 Zr 8j 2.92 .
3 Zr 4b 4 Zr 4b 4.26 .
3 Zr 4b 5 Zr 8j 4.64 .
3 Zr 4b 6 Zr 8j 2.89 .
3 Zr 4b 7 Zr 8j 2.92 .
3 Zr 4b 8 Zr 8j 3.29 .
3 Zr 4b 9 Zr 8j 5.87 .
3 Zr 4b 10 Zr 8j 3.61 .
3 Zr 4b 11 Zr 8j 2.38 .
3 Zr 4b 12 Zr 8j 4.70 .
4 Zr 4b 5 Zr 8j 2.89 .
4 Zr 4b 6 Zr 8j 4.64 .
4 Zr 4b 7 Zr 8j 2.92 .
4 Zr 4b 8 Zr 8j 3.29 .
4 Zr 4b 9 Zr 8j 3.61 .
4 Zr 4b 10 Zr 8j 5.87 .
4 Zr 4b 11 Zr 8j 4.70 .
4 Zr 4b 12 Zr 8j 2.38 .
5 Zr 8j 6 Zr 8j 4.26 .
5 Zr 8j 7 Zr 8j 3.29 .
5 Zr 8j 8 Zr 8j 2.92 .
5 Zr 8j 9 Zr 8j 2.38 .
5 Zr 8j 10 Zr 8j 4.70 .
5 Zr 8j 11 Zr 8j 5.87 .
5 Zr 8j 12 Zr 8j 3.61 .
6 Zr 8j 7 Zr 8j 3.29 .
6 Zr 8j 8 Zr 8j 2.92 .
6 Zr 8j 9 Zr 8j 4.70 .
6 Zr 8j 10 Zr 8j 2.38 .
6 Zr 8j 11 Zr 8j 3.61 .
6 Zr 8j 12 Zr 8j 5.87 .
7 Zr 8j 8 Zr 8j 4.14 .
7 Zr 8j 9 Zr 8j 3.29 .
7 Zr 8j 10 Zr 8j 3.29 .
7 Zr 8j 11 Zr 8j 2.92 .
7 Zr 8j 12 Zr 8j 2.92 .
8 Zr 8j 9 Zr 8j 2.92 .
8 Zr 8j 10 Zr 8j 2.92 .
8 Zr 8j 11 Zr 8j 3.29 .
8 Zr 8j 12 Zr 8j 3.29 .
9 Zr 8j 10 Zr 8j 4.26 .
9 Zr 8j 11 Zr 8j 4.64 .
9 Zr 8j 12 Zr 8j 2.89 .
10 Zr 8j 11 Zr 8j 2.89 .
10 Zr 8j 12 Zr 8j 4.64 .
11 Zr 8j 12 Zr 8j 4.26 .
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-1077723
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