Material:

ZrCr2

ID:

MMD-3739

Explore database:

Compounds with the same formula: ZrCr2 (3 entries found)
Compounds with the same elements: Zr-Cr (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

cubic

Space group number

227

Hermann-Mauguin

Fd-3m

Hall

F 4d 2 3 -1d

Point group

m-3m

Structure data:

Normalized formula

ZrCr2

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

2

Structure search

MP

Lattice parameters:

a (Å)

7.1472

b (Å)

7.1472

c (Å)

7.1472

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

365.094

Density (g/cm3)

7.103

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-51.0 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: ZrCr2

3 entries found

Compounds with the same elements: Zr-Cr

3 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 8b 0.750000 0.250000 0.250000 -0.00 . .
2 Zr 8b 0.000000 0.000000 0.500000 -0.00 . .
3 Zr 8b 0.750000 0.750000 0.750000 -0.00 . .
4 Zr 8b 0.000000 0.500000 0.000000 -0.00 . .
5 Zr 8b 0.250000 0.250000 0.750000 -0.00 . .
6 Zr 8b 0.500000 0.000000 0.000000 -0.00 . .
7 Zr 8b 0.250000 0.750000 0.250000 -0.00 . .
8 Zr 8b 0.500000 0.500000 0.500000 -0.00 . .
9 Cr 16c 0.875000 0.125000 0.875000 -0.00 . .
10 Cr 16c 0.875000 0.875000 0.125000 -0.00 . .
11 Cr 16c 0.125000 0.875000 0.875000 -0.00 . .
12 Cr 16c 0.125000 0.625000 0.625000 0.00 . .
13 Cr 16c 0.875000 0.625000 0.375000 0.00 . .
14 Cr 16c 0.875000 0.375000 0.625000 0.00 . .
15 Cr 16c 0.125000 0.375000 0.375000 0.00 . .
16 Cr 16c 0.125000 0.125000 0.125000 -0.00 . .
17 Cr 16c 0.375000 0.125000 0.375000 0.00 . .
18 Cr 16c 0.375000 0.875000 0.625000 0.00 . .
19 Cr 16c 0.625000 0.875000 0.375000 0.00 . .
20 Cr 16c 0.625000 0.625000 0.125000 0.00 . .
21 Cr 16c 0.375000 0.625000 0.875000 0.00 . .
22 Cr 16c 0.375000 0.375000 0.125000 0.00 . .
23 Cr 16c 0.625000 0.375000 0.875000 0.00 . .
24 Cr 16c 0.625000 0.125000 0.625000 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 8b 2 Zr 8b 3.09 .
1 Zr 8b 3 Zr 8b 5.05 .
1 Zr 8b 4 Zr 8b 3.09 .
1 Zr 8b 5 Zr 8b 5.05 .
1 Zr 8b 6 Zr 8b 3.09 .
1 Zr 8b 7 Zr 8b 5.05 .
1 Zr 8b 8 Zr 8b 3.09 .
1 Zr 8b 9 Cr 16c 2.96 .
1 Zr 8b 10 Cr 16c 2.96 .
1 Zr 8b 11 Cr 16c 4.64 .
1 Zr 8b 12 Cr 16c 4.64 .
1 Zr 8b 13 Cr 16c 2.96 .
1 Zr 8b 14 Cr 16c 2.96 .
1 Zr 8b 15 Cr 16c 2.96 .
1 Zr 8b 16 Cr 16c 2.96 .
1 Zr 8b 17 Cr 16c 2.96 .
1 Zr 8b 18 Cr 16c 4.64 .
1 Zr 8b 19 Cr 16c 2.96 .
1 Zr 8b 20 Cr 16c 2.96 .
1 Zr 8b 21 Cr 16c 4.64 .
1 Zr 8b 22 Cr 16c 2.96 .
1 Zr 8b 23 Cr 16c 2.96 .
1 Zr 8b 24 Cr 16c 2.96 .
2 Zr 8b 3 Zr 8b 3.09 .
2 Zr 8b 4 Zr 8b 5.05 .
2 Zr 8b 5 Zr 8b 3.09 .
2 Zr 8b 6 Zr 8b 5.05 .
2 Zr 8b 7 Zr 8b 3.09 .
2 Zr 8b 8 Zr 8b 5.05 .
2 Zr 8b 9 Cr 16c 2.96 .
2 Zr 8b 10 Cr 16c 2.96 .
2 Zr 8b 11 Cr 16c 2.96 .
2 Zr 8b 12 Cr 16c 2.96 .
2 Zr 8b 13 Cr 16c 2.96 .
2 Zr 8b 14 Cr 16c 2.96 .
2 Zr 8b 15 Cr 16c 2.96 .
2 Zr 8b 16 Cr 16c 2.96 .
2 Zr 8b 17 Cr 16c 2.96 .
2 Zr 8b 18 Cr 16c 2.96 .
2 Zr 8b 19 Cr 16c 2.96 .
2 Zr 8b 20 Cr 16c 4.64 .
2 Zr 8b 21 Cr 16c 4.64 .
2 Zr 8b 22 Cr 16c 4.64 .
2 Zr 8b 23 Cr 16c 4.64 .
2 Zr 8b 24 Cr 16c 2.96 .
3 Zr 8b 4 Zr 8b 3.09 .
3 Zr 8b 5 Zr 8b 5.05 .
3 Zr 8b 6 Zr 8b 3.09 .
3 Zr 8b 7 Zr 8b 5.05 .
3 Zr 8b 8 Zr 8b 3.09 .
3 Zr 8b 9 Cr 16c 2.96 .
3 Zr 8b 10 Cr 16c 2.96 .
3 Zr 8b 11 Cr 16c 2.96 .
3 Zr 8b 12 Cr 16c 2.96 .
3 Zr 8b 13 Cr 16c 2.96 .
3 Zr 8b 14 Cr 16c 2.96 .
3 Zr 8b 15 Cr 16c 4.64 .
3 Zr 8b 16 Cr 16c 4.64 .
3 Zr 8b 17 Cr 16c 4.64 .
3 Zr 8b 18 Cr 16c 2.96 .
3 Zr 8b 19 Cr 16c 2.96 .
3 Zr 8b 20 Cr 16c 2.96 .
3 Zr 8b 21 Cr 16c 2.96 .
3 Zr 8b 22 Cr 16c 4.64 .
3 Zr 8b 23 Cr 16c 2.96 .
3 Zr 8b 24 Cr 16c 2.96 .
4 Zr 8b 5 Zr 8b 3.09 .
4 Zr 8b 6 Zr 8b 5.05 .
4 Zr 8b 7 Zr 8b 3.09 .
4 Zr 8b 8 Zr 8b 5.05 .
4 Zr 8b 9 Cr 16c 2.96 .
4 Zr 8b 10 Cr 16c 2.96 .
4 Zr 8b 11 Cr 16c 2.96 .
4 Zr 8b 12 Cr 16c 2.96 .
4 Zr 8b 13 Cr 16c 2.96 .
4 Zr 8b 14 Cr 16c 2.96 .
4 Zr 8b 15 Cr 16c 2.96 .
4 Zr 8b 16 Cr 16c 2.96 .
4 Zr 8b 17 Cr 16c 4.64 .
4 Zr 8b 18 Cr 16c 4.64 .
4 Zr 8b 19 Cr 16c 4.64 .
4 Zr 8b 20 Cr 16c 2.96 .
4 Zr 8b 21 Cr 16c 2.96 .
4 Zr 8b 22 Cr 16c 2.96 .
4 Zr 8b 23 Cr 16c 2.96 .
4 Zr 8b 24 Cr 16c 4.64 .
5 Zr 8b 6 Zr 8b 3.09 .
5 Zr 8b 7 Zr 8b 5.05 .
5 Zr 8b 8 Zr 8b 3.09 .
5 Zr 8b 9 Cr 16c 2.96 .
5 Zr 8b 10 Cr 16c 4.64 .
5 Zr 8b 11 Cr 16c 2.96 .
5 Zr 8b 12 Cr 16c 2.96 .
5 Zr 8b 13 Cr 16c 4.64 .
5 Zr 8b 14 Cr 16c 2.96 .
5 Zr 8b 15 Cr 16c 2.96 .
5 Zr 8b 16 Cr 16c 2.96 .
5 Zr 8b 17 Cr 16c 2.96 .
5 Zr 8b 18 Cr 16c 2.96 .
5 Zr 8b 19 Cr 16c 4.64 .
5 Zr 8b 20 Cr 16c 4.64 .
5 Zr 8b 21 Cr 16c 2.96 .
5 Zr 8b 22 Cr 16c 2.96 .
5 Zr 8b 23 Cr 16c 2.96 .
5 Zr 8b 24 Cr 16c 2.96 .
6 Zr 8b 7 Zr 8b 3.09 .
6 Zr 8b 8 Zr 8b 5.05 .
6 Zr 8b 9 Cr 16c 2.96 .
6 Zr 8b 10 Cr 16c 2.96 .
6 Zr 8b 11 Cr 16c 2.96 .
6 Zr 8b 12 Cr 16c 4.64 .
6 Zr 8b 13 Cr 16c 4.64 .
6 Zr 8b 14 Cr 16c 4.64 .
6 Zr 8b 15 Cr 16c 4.64 .
6 Zr 8b 16 Cr 16c 2.96 .
6 Zr 8b 17 Cr 16c 2.96 .
6 Zr 8b 18 Cr 16c 2.96 .
6 Zr 8b 19 Cr 16c 2.96 .
6 Zr 8b 20 Cr 16c 2.96 .
6 Zr 8b 21 Cr 16c 2.96 .
6 Zr 8b 22 Cr 16c 2.96 .
6 Zr 8b 23 Cr 16c 2.96 .
6 Zr 8b 24 Cr 16c 2.96 .
7 Zr 8b 8 Zr 8b 3.09 .
7 Zr 8b 9 Cr 16c 4.64 .
7 Zr 8b 10 Cr 16c 2.96 .
7 Zr 8b 11 Cr 16c 2.96 .
7 Zr 8b 12 Cr 16c 2.96 .
7 Zr 8b 13 Cr 16c 2.96 .
7 Zr 8b 14 Cr 16c 4.64 .
7 Zr 8b 15 Cr 16c 2.96 .
7 Zr 8b 16 Cr 16c 2.96 .
7 Zr 8b 17 Cr 16c 2.96 .
7 Zr 8b 18 Cr 16c 2.96 .
7 Zr 8b 19 Cr 16c 2.96 .
7 Zr 8b 20 Cr 16c 2.96 .
7 Zr 8b 21 Cr 16c 2.96 .
7 Zr 8b 22 Cr 16c 2.96 .
7 Zr 8b 23 Cr 16c 4.64 .
7 Zr 8b 24 Cr 16c 4.64 .
8 Zr 8b 9 Cr 16c 4.64 .
8 Zr 8b 10 Cr 16c 4.64 .
8 Zr 8b 11 Cr 16c 4.64 .
8 Zr 8b 12 Cr 16c 2.96 .
8 Zr 8b 13 Cr 16c 2.96 .
8 Zr 8b 14 Cr 16c 2.96 .
8 Zr 8b 15 Cr 16c 2.96 .
8 Zr 8b 16 Cr 16c 4.64 .
8 Zr 8b 17 Cr 16c 2.96 .
8 Zr 8b 18 Cr 16c 2.96 .
8 Zr 8b 19 Cr 16c 2.96 .
8 Zr 8b 20 Cr 16c 2.96 .
8 Zr 8b 21 Cr 16c 2.96 .
8 Zr 8b 22 Cr 16c 2.96 .
8 Zr 8b 23 Cr 16c 2.96 .
8 Zr 8b 24 Cr 16c 2.96 .
9 Cr 16c 10 Cr 16c 2.53 .
9 Cr 16c 11 Cr 16c 2.53 .
9 Cr 16c 12 Cr 16c 4.38 .
9 Cr 16c 13 Cr 16c 5.05 .
9 Cr 16c 14 Cr 16c 2.53 .
9 Cr 16c 15 Cr 16c 4.38 .
9 Cr 16c 16 Cr 16c 2.53 .
9 Cr 16c 17 Cr 16c 5.05 .
9 Cr 16c 18 Cr 16c 4.38 .
9 Cr 16c 19 Cr 16c 4.38 .
9 Cr 16c 20 Cr 16c 4.38 .
9 Cr 16c 21 Cr 16c 5.05 .
9 Cr 16c 22 Cr 16c 4.38 .
9 Cr 16c 23 Cr 16c 2.53 .
9 Cr 16c 24 Cr 16c 2.53 .
10 Cr 16c 11 Cr 16c 2.53 .
10 Cr 16c 12 Cr 16c 4.38 .
10 Cr 16c 13 Cr 16c 2.53 .
10 Cr 16c 14 Cr 16c 5.05 .
10 Cr 16c 15 Cr 16c 4.38 .
10 Cr 16c 16 Cr 16c 2.53 .
10 Cr 16c 17 Cr 16c 4.38 .
10 Cr 16c 18 Cr 16c 5.05 .
10 Cr 16c 19 Cr 16c 2.53 .
10 Cr 16c 20 Cr 16c 2.53 .
10 Cr 16c 21 Cr 16c 4.38 .
10 Cr 16c 22 Cr 16c 5.05 .
10 Cr 16c 23 Cr 16c 4.38 .
10 Cr 16c 24 Cr 16c 4.38 .
11 Cr 16c 12 Cr 16c 2.53 .
11 Cr 16c 13 Cr 16c 4.38 .
11 Cr 16c 14 Cr 16c 4.38 .
11 Cr 16c 15 Cr 16c 5.05 .
11 Cr 16c 16 Cr 16c 2.53 .
11 Cr 16c 17 Cr 16c 4.38 .
11 Cr 16c 18 Cr 16c 2.53 .
11 Cr 16c 19 Cr 16c 5.05 .
11 Cr 16c 20 Cr 16c 4.38 .
11 Cr 16c 21 Cr 16c 2.53 .
11 Cr 16c 22 Cr 16c 4.38 .
11 Cr 16c 23 Cr 16c 5.05 .
11 Cr 16c 24 Cr 16c 4.38 .
12 Cr 16c 13 Cr 16c 2.53 .
12 Cr 16c 14 Cr 16c 2.53 .
12 Cr 16c 15 Cr 16c 2.53 .
12 Cr 16c 16 Cr 16c 5.05 .
12 Cr 16c 17 Cr 16c 4.38 .
12 Cr 16c 18 Cr 16c 2.53 .
12 Cr 16c 19 Cr 16c 4.38 .
12 Cr 16c 20 Cr 16c 5.05 .
12 Cr 16c 21 Cr 16c 2.53 .
12 Cr 16c 22 Cr 16c 4.38 .
12 Cr 16c 23 Cr 16c 4.38 .
12 Cr 16c 24 Cr 16c 5.05 .
13 Cr 16c 14 Cr 16c 2.53 .
13 Cr 16c 15 Cr 16c 2.53 .
13 Cr 16c 16 Cr 16c 4.38 .
13 Cr 16c 17 Cr 16c 5.05 .
13 Cr 16c 18 Cr 16c 4.38 .
13 Cr 16c 19 Cr 16c 2.53 .
13 Cr 16c 20 Cr 16c 2.53 .
13 Cr 16c 21 Cr 16c 5.05 .
13 Cr 16c 22 Cr 16c 4.38 .
13 Cr 16c 23 Cr 16c 4.38 .
13 Cr 16c 24 Cr 16c 4.38 .
14 Cr 16c 15 Cr 16c 2.53 .
14 Cr 16c 16 Cr 16c 4.38 .
14 Cr 16c 17 Cr 16c 4.38 .
14 Cr 16c 18 Cr 16c 5.05 .
14 Cr 16c 19 Cr 16c 4.38 .
14 Cr 16c 20 Cr 16c 4.38 .
14 Cr 16c 21 Cr 16c 4.38 .
14 Cr 16c 22 Cr 16c 5.05 .
14 Cr 16c 23 Cr 16c 2.53 .
14 Cr 16c 24 Cr 16c 2.53 .
15 Cr 16c 16 Cr 16c 2.53 .
15 Cr 16c 17 Cr 16c 2.53 .
15 Cr 16c 18 Cr 16c 4.38 .
15 Cr 16c 19 Cr 16c 5.05 .
15 Cr 16c 20 Cr 16c 4.38 .
15 Cr 16c 21 Cr 16c 4.38 .
15 Cr 16c 22 Cr 16c 2.53 .
15 Cr 16c 23 Cr 16c 5.05 .
15 Cr 16c 24 Cr 16c 4.38 .
16 Cr 16c 17 Cr 16c 2.53 .
16 Cr 16c 18 Cr 16c 4.38 .
16 Cr 16c 19 Cr 16c 4.38 .
16 Cr 16c 20 Cr 16c 5.05 .
16 Cr 16c 21 Cr 16c 4.38 .
16 Cr 16c 22 Cr 16c 2.53 .
16 Cr 16c 23 Cr 16c 4.38 .
16 Cr 16c 24 Cr 16c 5.05 .
17 Cr 16c 18 Cr 16c 2.53 .
17 Cr 16c 19 Cr 16c 2.53 .
17 Cr 16c 20 Cr 16c 4.38 .
17 Cr 16c 21 Cr 16c 5.05 .
17 Cr 16c 22 Cr 16c 2.53 .
17 Cr 16c 23 Cr 16c 4.38 .
17 Cr 16c 24 Cr 16c 2.53 .
18 Cr 16c 19 Cr 16c 2.53 .
18 Cr 16c 20 Cr 16c 4.38 .
18 Cr 16c 21 Cr 16c 2.53 .
18 Cr 16c 22 Cr 16c 5.05 .
18 Cr 16c 23 Cr 16c 4.38 .
18 Cr 16c 24 Cr 16c 2.53 .
19 Cr 16c 20 Cr 16c 2.53 .
19 Cr 16c 21 Cr 16c 4.38 .
19 Cr 16c 22 Cr 16c 4.38 .
19 Cr 16c 23 Cr 16c 5.05 .
19 Cr 16c 24 Cr 16c 2.53 .
20 Cr 16c 21 Cr 16c 2.53 .
20 Cr 16c 22 Cr 16c 2.53 .
20 Cr 16c 23 Cr 16c 2.53 .
20 Cr 16c 24 Cr 16c 5.05 .
21 Cr 16c 22 Cr 16c 2.53 .
21 Cr 16c 23 Cr 16c 2.53 .
21 Cr 16c 24 Cr 16c 4.38 .
22 Cr 16c 23 Cr 16c 2.53 .
22 Cr 16c 24 Cr 16c 4.38 .
23 Cr 16c 24 Cr 16c 2.53 .
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-903
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