Material:

ZrCr2

ID:

MMD-3720

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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

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

5

Structure search

MP

Lattice parameters:

a (Å)

5.0768

b (Å)

5.0768

c (Å)

16.4535

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

367.251

Density (g/cm3)

7.061

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-43.4 meV/atom

Formation energy above hull

7.6 meV/atom

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 4f 0.333333 0.666667 0.843789 -0.00 . .
2 Zr 4f 0.000000 0.000000 0.094339 -0.00 . .
3 Zr 4f 0.666667 0.333333 0.156211 -0.00 . .
4 Zr 4f 0.000000 0.000000 0.905661 -0.00 . .
5 Zr 4e 0.000000 0.000000 0.594339 -0.00 . .
6 Zr 4e 0.000000 0.000000 0.405661 -0.00 . .
7 Zr 4e 0.666667 0.333333 0.343789 -0.00 . .
8 Zr 4e 0.333333 0.666667 0.656211 -0.00 . .
9 Cr 6g 0.500000 0.000000 0.000000 0.00 . .
10 Cr 6g 0.834404 0.165596 0.750000 0.00 . .
11 Cr 6g 0.666667 0.333333 0.875877 -0.00 . .
12 Cr 6g 0.165596 0.331192 0.250000 0.00 . .
13 Cr 6g 0.331192 0.165596 0.750000 0.00 . .
14 Cr 6g 0.834404 0.668808 0.750000 0.00 . .
15 Cr 6h 0.000000 0.500000 0.000000 0.00 . .
16 Cr 6h 0.668808 0.834404 0.250000 0.00 . .
17 Cr 6h 0.500000 0.000000 0.500000 0.00 . .
18 Cr 6h 0.165596 0.834404 0.250000 0.00 . .
19 Cr 6h 0.333333 0.666667 0.124123 -0.00 . .
20 Cr 6h 0.500000 0.500000 0.000000 0.00 . .
21 Cr 4f 0.666667 0.333333 0.624123 -0.00 . .
22 Cr 4f 0.000000 0.500000 0.500000 0.00 . .
23 Cr 4f 0.333333 0.666667 0.375877 -0.00 . .
24 Cr 4f 0.500000 0.500000 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 4f 2 Zr 4f 5.06 .
1 Zr 4f 3 Zr 4f 5.92 .
1 Zr 4f 4 Zr 4f 3.10 .
1 Zr 4f 5 Zr 4e 5.04 .
1 Zr 4f 6 Zr 4e 7.78 .
1 Zr 4f 7 Zr 4e 8.73 .
1 Zr 4f 8 Zr 4e 3.09 .
1 Zr 4f 9 Cr 6g 2.96 .
1 Zr 4f 10 Cr 6g 2.97 .
1 Zr 4f 11 Cr 6g 2.98 .
1 Zr 4f 12 Cr 6g 6.84 .
1 Zr 4f 13 Cr 6g 2.97 .
1 Zr 4f 14 Cr 6g 2.97 .
1 Zr 4f 15 Cr 6h 2.96 .
1 Zr 4f 16 Cr 6h 6.84 .
1 Zr 4f 17 Cr 6h 5.84 .
1 Zr 4f 18 Cr 6h 6.84 .
1 Zr 4f 19 Cr 6h 4.61 .
1 Zr 4f 20 Cr 6h 2.96 .
1 Zr 4f 21 Cr 4f 4.65 .
1 Zr 4f 22 Cr 4f 5.84 .
1 Zr 4f 23 Cr 4f 7.70 .
1 Zr 4f 24 Cr 4f 5.84 .
2 Zr 4f 3 Zr 4f 3.10 .
2 Zr 4f 4 Zr 4f 3.10 .
2 Zr 4f 5 Zr 4e 8.23 .
2 Zr 4f 6 Zr 4e 5.12 .
2 Zr 4f 7 Zr 4e 5.04 .
2 Zr 4f 8 Zr 4e 7.78 .
2 Zr 4f 9 Cr 6g 2.98 .
2 Zr 4f 10 Cr 6g 5.85 .
2 Zr 4f 11 Cr 6g 4.64 .
2 Zr 4f 12 Cr 6g 2.95 .
2 Zr 4f 13 Cr 6g 5.85 .
2 Zr 4f 14 Cr 6g 5.85 .
2 Zr 4f 15 Cr 6h 2.98 .
2 Zr 4f 16 Cr 6h 2.95 .
2 Zr 4f 17 Cr 6h 7.14 .
2 Zr 4f 18 Cr 6h 2.95 .
2 Zr 4f 19 Cr 6h 2.97 .
2 Zr 4f 20 Cr 6h 2.98 .
2 Zr 4f 21 Cr 4f 8.27 .
2 Zr 4f 22 Cr 4f 7.14 .
2 Zr 4f 23 Cr 4f 5.48 .
2 Zr 4f 24 Cr 4f 7.14 .
3 Zr 4f 4 Zr 4f 5.06 .
3 Zr 4f 5 Zr 4e 7.78 .
3 Zr 4f 6 Zr 4e 5.04 .
3 Zr 4f 7 Zr 4e 3.09 .
3 Zr 4f 8 Zr 4e 8.73 .
3 Zr 4f 9 Cr 6g 2.96 .
3 Zr 4f 10 Cr 6g 6.84 .
3 Zr 4f 11 Cr 6g 4.61 .
3 Zr 4f 12 Cr 6g 2.97 .
3 Zr 4f 13 Cr 6g 6.84 .
3 Zr 4f 14 Cr 6g 6.84 .
3 Zr 4f 15 Cr 6h 2.96 .
3 Zr 4f 16 Cr 6h 2.97 .
3 Zr 4f 17 Cr 6h 5.84 .
3 Zr 4f 18 Cr 6h 2.97 .
3 Zr 4f 19 Cr 6h 2.98 .
3 Zr 4f 20 Cr 6h 2.96 .
3 Zr 4f 21 Cr 4f 7.70 .
3 Zr 4f 22 Cr 4f 5.84 .
3 Zr 4f 23 Cr 4f 4.65 .
3 Zr 4f 24 Cr 4f 5.84 .
4 Zr 4f 5 Zr 4e 5.12 .
4 Zr 4f 6 Zr 4e 8.23 .
4 Zr 4f 7 Zr 4e 7.78 .
4 Zr 4f 8 Zr 4e 5.04 .
4 Zr 4f 9 Cr 6g 2.98 .
4 Zr 4f 10 Cr 6g 2.95 .
4 Zr 4f 11 Cr 6g 2.97 .
4 Zr 4f 12 Cr 6g 5.85 .
4 Zr 4f 13 Cr 6g 2.95 .
4 Zr 4f 14 Cr 6g 2.95 .
4 Zr 4f 15 Cr 6h 2.98 .
4 Zr 4f 16 Cr 6h 5.85 .
4 Zr 4f 17 Cr 6h 7.14 .
4 Zr 4f 18 Cr 6h 5.85 .
4 Zr 4f 19 Cr 6h 4.64 .
4 Zr 4f 20 Cr 6h 2.98 .
4 Zr 4f 21 Cr 4f 5.48 .
4 Zr 4f 22 Cr 4f 7.14 .
4 Zr 4f 23 Cr 4f 8.27 .
4 Zr 4f 24 Cr 4f 7.14 .
5 Zr 4e 6 Zr 4e 3.10 .
5 Zr 4e 7 Zr 4e 5.06 .
5 Zr 4e 8 Zr 4e 3.10 .
5 Zr 4e 9 Cr 6g 7.14 .
5 Zr 4e 10 Cr 6g 2.95 .
5 Zr 4e 11 Cr 6g 5.48 .
5 Zr 4e 12 Cr 6g 5.85 .
5 Zr 4e 13 Cr 6g 2.95 .
5 Zr 4e 14 Cr 6g 2.95 .
5 Zr 4e 15 Cr 6h 7.14 .
5 Zr 4e 16 Cr 6h 5.85 .
5 Zr 4e 17 Cr 6h 2.98 .
5 Zr 4e 18 Cr 6h 5.85 .
5 Zr 4e 19 Cr 6h 8.27 .
5 Zr 4e 20 Cr 6h 7.14 .
5 Zr 4e 21 Cr 4f 2.97 .
5 Zr 4e 22 Cr 4f 2.98 .
5 Zr 4e 23 Cr 4f 4.64 .
5 Zr 4e 24 Cr 4f 2.98 .
6 Zr 4e 7 Zr 4e 3.10 .
6 Zr 4e 8 Zr 4e 5.06 .
6 Zr 4e 9 Cr 6g 7.14 .
6 Zr 4e 10 Cr 6g 5.85 .
6 Zr 4e 11 Cr 6g 8.27 .
6 Zr 4e 12 Cr 6g 2.95 .
6 Zr 4e 13 Cr 6g 5.85 .
6 Zr 4e 14 Cr 6g 5.85 .
6 Zr 4e 15 Cr 6h 7.14 .
6 Zr 4e 16 Cr 6h 2.95 .
6 Zr 4e 17 Cr 6h 2.98 .
6 Zr 4e 18 Cr 6h 2.95 .
6 Zr 4e 19 Cr 6h 5.48 .
6 Zr 4e 20 Cr 6h 7.14 .
6 Zr 4e 21 Cr 4f 4.64 .
6 Zr 4e 22 Cr 4f 2.98 .
6 Zr 4e 23 Cr 4f 2.97 .
6 Zr 4e 24 Cr 4f 2.98 .
7 Zr 4e 8 Zr 4e 5.92 .
7 Zr 4e 9 Cr 6g 5.84 .
7 Zr 4e 10 Cr 6g 6.84 .
7 Zr 4e 11 Cr 6g 7.70 .
7 Zr 4e 12 Cr 6g 2.97 .
7 Zr 4e 13 Cr 6g 6.84 .
7 Zr 4e 14 Cr 6g 6.84 .
7 Zr 4e 15 Cr 6h 5.84 .
7 Zr 4e 16 Cr 6h 2.97 .
7 Zr 4e 17 Cr 6h 2.96 .
7 Zr 4e 18 Cr 6h 2.97 .
7 Zr 4e 19 Cr 6h 4.65 .
7 Zr 4e 20 Cr 6h 5.84 .
7 Zr 4e 21 Cr 4f 4.61 .
7 Zr 4e 22 Cr 4f 2.96 .
7 Zr 4e 23 Cr 4f 2.98 .
7 Zr 4e 24 Cr 4f 2.96 .
8 Zr 4e 9 Cr 6g 5.84 .
8 Zr 4e 10 Cr 6g 2.97 .
8 Zr 4e 11 Cr 6g 4.65 .
8 Zr 4e 12 Cr 6g 6.84 .
8 Zr 4e 13 Cr 6g 2.97 .
8 Zr 4e 14 Cr 6g 2.97 .
8 Zr 4e 15 Cr 6h 5.84 .
8 Zr 4e 16 Cr 6h 6.84 .
8 Zr 4e 17 Cr 6h 2.96 .
8 Zr 4e 18 Cr 6h 6.84 .
8 Zr 4e 19 Cr 6h 7.70 .
8 Zr 4e 20 Cr 6h 5.84 .
8 Zr 4e 21 Cr 4f 2.98 .
8 Zr 4e 22 Cr 4f 2.96 .
8 Zr 4e 23 Cr 4f 4.61 .
8 Zr 4e 24 Cr 4f 2.96 .
9 Cr 6g 10 Cr 6g 4.37 .
9 Cr 6g 11 Cr 6g 2.51 .
9 Cr 6g 12 Cr 6g 5.05 .
9 Cr 6g 13 Cr 6g 4.37 .
9 Cr 6g 14 Cr 6g 5.05 .
9 Cr 6g 15 Cr 6h 2.54 .
9 Cr 6g 16 Cr 6h 4.37 .
9 Cr 6g 17 Cr 6h 8.23 .
9 Cr 6g 18 Cr 6h 4.37 .
9 Cr 6g 19 Cr 6h 2.51 .
9 Cr 6g 20 Cr 6h 2.54 .
9 Cr 6g 21 Cr 4f 6.36 .
9 Cr 6g 22 Cr 4f 8.61 .
9 Cr 6g 23 Cr 4f 6.36 .
9 Cr 6g 24 Cr 4f 8.61 .
10 Cr 6g 11 Cr 6g 2.54 .
10 Cr 6g 12 Cr 6g 8.35 .
10 Cr 6g 13 Cr 6g 2.52 .
10 Cr 6g 14 Cr 6g 2.52 .
10 Cr 6g 15 Cr 6h 4.37 .
10 Cr 6g 16 Cr 6h 8.35 .
10 Cr 6g 17 Cr 6h 4.37 .
10 Cr 6g 18 Cr 6h 8.73 .
10 Cr 6g 19 Cr 6h 6.66 .
10 Cr 6g 20 Cr 6h 5.05 .
10 Cr 6g 21 Cr 4f 2.54 .
10 Cr 6g 22 Cr 4f 4.37 .
10 Cr 6g 23 Cr 4f 6.66 .
10 Cr 6g 24 Cr 4f 5.05 .
11 Cr 6g 12 Cr 6g 6.66 .
11 Cr 6g 13 Cr 6g 2.54 .
11 Cr 6g 14 Cr 6g 2.54 .
11 Cr 6g 15 Cr 6h 2.51 .
11 Cr 6g 16 Cr 6h 6.66 .
11 Cr 6g 17 Cr 6h 6.36 .
11 Cr 6g 18 Cr 6h 6.66 .
11 Cr 6g 19 Cr 6h 5.03 .
11 Cr 6g 20 Cr 6h 2.51 .
11 Cr 6g 21 Cr 4f 4.14 .
11 Cr 6g 22 Cr 4f 6.36 .
11 Cr 6g 23 Cr 4f 8.73 .
11 Cr 6g 24 Cr 4f 6.36 .
12 Cr 6g 13 Cr 6g 8.35 .
12 Cr 6g 14 Cr 6g 8.73 .
12 Cr 6g 15 Cr 6h 4.37 .
12 Cr 6g 16 Cr 6h 2.52 .
12 Cr 6g 17 Cr 6h 5.05 .
12 Cr 6g 18 Cr 6h 2.52 .
12 Cr 6g 19 Cr 6h 2.54 .
12 Cr 6g 20 Cr 6h 4.37 .
12 Cr 6g 21 Cr 4f 6.66 .
12 Cr 6g 22 Cr 4f 4.37 .
12 Cr 6g 23 Cr 4f 2.54 .
12 Cr 6g 24 Cr 4f 4.37 .
13 Cr 6g 14 Cr 6g 2.52 .
13 Cr 6g 15 Cr 6h 5.05 .
13 Cr 6g 16 Cr 6h 8.73 .
13 Cr 6g 17 Cr 6h 4.37 .
13 Cr 6g 18 Cr 6h 8.35 .
13 Cr 6g 19 Cr 6h 6.66 .
13 Cr 6g 20 Cr 6h 4.37 .
13 Cr 6g 21 Cr 4f 2.54 .
13 Cr 6g 22 Cr 4f 5.05 .
13 Cr 6g 23 Cr 4f 6.66 .
13 Cr 6g 24 Cr 4f 4.37 .
14 Cr 6g 15 Cr 6h 4.37 .
14 Cr 6g 16 Cr 6h 8.35 .
14 Cr 6g 17 Cr 6h 5.05 .
14 Cr 6g 18 Cr 6h 8.35 .
14 Cr 6g 19 Cr 6h 6.66 .
14 Cr 6g 20 Cr 6h 4.37 .
14 Cr 6g 21 Cr 4f 2.54 .
14 Cr 6g 22 Cr 4f 4.37 .
14 Cr 6g 23 Cr 4f 6.66 .
14 Cr 6g 24 Cr 4f 4.37 .
15 Cr 6h 16 Cr 6h 5.05 .
15 Cr 6h 17 Cr 6h 8.61 .
15 Cr 6h 18 Cr 6h 4.37 .
15 Cr 6h 19 Cr 6h 2.51 .
15 Cr 6h 20 Cr 6h 2.54 .
15 Cr 6h 21 Cr 4f 6.36 .
15 Cr 6h 22 Cr 4f 8.23 .
15 Cr 6h 23 Cr 4f 6.36 .
15 Cr 6h 24 Cr 4f 8.61 .
16 Cr 6h 17 Cr 6h 4.37 .
16 Cr 6h 18 Cr 6h 2.52 .
16 Cr 6h 19 Cr 6h 2.54 .
16 Cr 6h 20 Cr 6h 4.37 .
16 Cr 6h 21 Cr 4f 6.66 .
16 Cr 6h 22 Cr 4f 5.05 .
16 Cr 6h 23 Cr 4f 2.54 .
16 Cr 6h 24 Cr 4f 4.37 .
17 Cr 6h 18 Cr 6h 4.37 .
17 Cr 6h 19 Cr 6h 6.36 .
17 Cr 6h 20 Cr 6h 8.61 .
17 Cr 6h 21 Cr 4f 2.51 .
17 Cr 6h 22 Cr 4f 2.54 .
17 Cr 6h 23 Cr 4f 2.51 .
17 Cr 6h 24 Cr 4f 2.54 .
18 Cr 6h 19 Cr 6h 2.54 .
18 Cr 6h 20 Cr 6h 5.05 .
18 Cr 6h 21 Cr 4f 6.66 .
18 Cr 6h 22 Cr 4f 4.37 .
18 Cr 6h 23 Cr 4f 2.54 .
18 Cr 6h 24 Cr 4f 5.05 .
19 Cr 6h 20 Cr 6h 2.51 .
19 Cr 6h 21 Cr 4f 8.73 .
19 Cr 6h 22 Cr 4f 6.36 .
19 Cr 6h 23 Cr 4f 4.14 .
19 Cr 6h 24 Cr 4f 6.36 .
20 Cr 6h 21 Cr 4f 6.36 .
20 Cr 6h 22 Cr 4f 8.61 .
20 Cr 6h 23 Cr 4f 6.36 .
20 Cr 6h 24 Cr 4f 8.23 .
21 Cr 4f 22 Cr 4f 2.51 .
21 Cr 4f 23 Cr 4f 5.03 .
21 Cr 4f 24 Cr 4f 2.51 .
22 Cr 4f 23 Cr 4f 2.51 .
22 Cr 4f 24 Cr 4f 2.54 .
23 Cr 4f 24 Cr 4f 2.51 .
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-570608
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