Material:

Zr2CoMo3

ID:

MMD-1826

Explore database:

Compounds with the same formula: Zr2CoMo3 (1 entry found)
Compounds with the same elements: Zr-Co-Mo (4 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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

Zr2CoMo3

The number of formula units per unit cell

3

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.2266

b (Å)

5.2266

c (Å)

13.2645

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

313.800

Density (g/cm3)

8.401

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-130.5 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: Zr2CoMo3

1 entry found

Compounds with the same elements: Zr-Co-Mo

4 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-Mo system

No entries found

Binary compounds in Co-Mo system

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.04 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 6c 0.000000 0.000000 0.126628 -0.00 . .
2 Zr 6c 0.666667 0.333333 0.206706 -0.00 . .
3 Zr 6c 0.666667 0.333333 0.459961 -0.00 . .
4 Zr 6c 0.333333 0.666667 0.540039 -0.00 . .
5 Zr 6c 0.333333 0.666667 0.793294 -0.00 . .
6 Zr 6c 0.000000 0.000000 0.873372 -0.00 . .
7 Co 3b 0.333333 0.666667 0.166667 0.02 . .
8 Co 3b 0.000000 0.000000 0.500000 0.02 . .
9 Co 3b 0.666667 0.333333 0.833333 0.02 . .
10 Mo 9e 0.000000 0.500000 0.000000 0.00 . .
11 Mo 9e 0.500000 0.500000 0.000000 0.00 . .
12 Mo 9e 0.500000 0.000000 0.000000 0.00 . .
13 Mo 9e 0.666667 0.833333 0.333333 0.00 . .
14 Mo 9e 0.166667 0.833333 0.333333 0.00 . .
15 Mo 9e 0.166667 0.333333 0.333333 0.00 . .
16 Mo 9e 0.333333 0.166667 0.666667 0.00 . .
17 Mo 9e 0.833333 0.166667 0.666667 0.00 . .
18 Mo 9e 0.833333 0.666667 0.666667 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 6c 2 Zr 6c 3.20 .
1 Zr 6c 3 Zr 6c 5.35 .
1 Zr 6c 4 Zr 6c 6.26 .
1 Zr 6c 5 Zr 6c 5.35 .
1 Zr 6c 6 Zr 6c 3.36 .
1 Zr 6c 7 Co 3b 3.06 .
1 Zr 6c 8 Co 3b 4.95 .
1 Zr 6c 9 Co 3b 4.92 .
1 Zr 6c 10 Mo 9e 3.11 .
1 Zr 6c 11 Mo 9e 3.11 .
1 Zr 6c 12 Mo 9e 3.11 .
1 Zr 6c 13 Mo 9e 3.13 .
1 Zr 6c 14 Mo 9e 3.13 .
1 Zr 6c 15 Mo 9e 3.13 .
1 Zr 6c 16 Mo 9e 6.28 .
1 Zr 6c 17 Mo 9e 6.28 .
1 Zr 6c 18 Mo 9e 6.28 .
2 Zr 6c 3 Zr 6c 3.36 .
2 Zr 6c 4 Zr 6c 5.35 .
2 Zr 6c 5 Zr 6c 6.26 .
2 Zr 6c 6 Zr 6c 5.35 .
2 Zr 6c 7 Co 3b 3.06 .
2 Zr 6c 8 Co 3b 4.92 .
2 Zr 6c 9 Co 3b 4.95 .
2 Zr 6c 10 Mo 9e 3.13 .
2 Zr 6c 11 Mo 9e 3.13 .
2 Zr 6c 12 Mo 9e 3.13 .
2 Zr 6c 13 Mo 9e 3.11 .
2 Zr 6c 14 Mo 9e 3.11 .
2 Zr 6c 15 Mo 9e 3.11 .
2 Zr 6c 16 Mo 9e 6.28 .
2 Zr 6c 17 Mo 9e 6.28 .
2 Zr 6c 18 Mo 9e 6.28 .
3 Zr 6c 4 Zr 6c 3.20 .
3 Zr 6c 5 Zr 6c 5.35 .
3 Zr 6c 6 Zr 6c 6.26 .
3 Zr 6c 7 Co 3b 4.92 .
3 Zr 6c 8 Co 3b 3.06 .
3 Zr 6c 9 Co 3b 4.95 .
3 Zr 6c 10 Mo 9e 6.28 .
3 Zr 6c 11 Mo 9e 6.28 .
3 Zr 6c 12 Mo 9e 6.28 .
3 Zr 6c 13 Mo 9e 3.11 .
3 Zr 6c 14 Mo 9e 3.11 .
3 Zr 6c 15 Mo 9e 3.11 .
3 Zr 6c 16 Mo 9e 3.13 .
3 Zr 6c 17 Mo 9e 3.13 .
3 Zr 6c 18 Mo 9e 3.13 .
4 Zr 6c 5 Zr 6c 3.36 .
4 Zr 6c 6 Zr 6c 5.35 .
4 Zr 6c 7 Co 3b 4.95 .
4 Zr 6c 8 Co 3b 3.06 .
4 Zr 6c 9 Co 3b 4.92 .
4 Zr 6c 10 Mo 9e 6.28 .
4 Zr 6c 11 Mo 9e 6.28 .
4 Zr 6c 12 Mo 9e 6.28 .
4 Zr 6c 13 Mo 9e 3.13 .
4 Zr 6c 14 Mo 9e 3.13 .
4 Zr 6c 15 Mo 9e 3.13 .
4 Zr 6c 16 Mo 9e 3.11 .
4 Zr 6c 17 Mo 9e 3.11 .
4 Zr 6c 18 Mo 9e 3.11 .
5 Zr 6c 6 Zr 6c 3.20 .
5 Zr 6c 7 Co 3b 4.95 .
5 Zr 6c 8 Co 3b 4.92 .
5 Zr 6c 9 Co 3b 3.06 .
5 Zr 6c 10 Mo 9e 3.13 .
5 Zr 6c 11 Mo 9e 3.13 .
5 Zr 6c 12 Mo 9e 3.13 .
5 Zr 6c 13 Mo 9e 6.28 .
5 Zr 6c 14 Mo 9e 6.28 .
5 Zr 6c 15 Mo 9e 6.28 .
5 Zr 6c 16 Mo 9e 3.11 .
5 Zr 6c 17 Mo 9e 3.11 .
5 Zr 6c 18 Mo 9e 3.11 .
6 Zr 6c 7 Co 3b 4.92 .
6 Zr 6c 8 Co 3b 4.95 .
6 Zr 6c 9 Co 3b 3.06 .
6 Zr 6c 10 Mo 9e 3.11 .
6 Zr 6c 11 Mo 9e 3.11 .
6 Zr 6c 12 Mo 9e 3.11 .
6 Zr 6c 13 Mo 9e 6.28 .
6 Zr 6c 14 Mo 9e 6.28 .
6 Zr 6c 15 Mo 9e 6.28 .
6 Zr 6c 16 Mo 9e 3.13 .
6 Zr 6c 17 Mo 9e 3.13 .
6 Zr 6c 18 Mo 9e 3.13 .
7 Co 3b 8 Co 3b 5.35 .
7 Co 3b 9 Co 3b 5.35 .
7 Co 3b 10 Mo 9e 2.68 .
7 Co 3b 11 Mo 9e 2.68 .
7 Co 3b 12 Mo 9e 2.68 .
7 Co 3b 13 Mo 9e 2.68 .
7 Co 3b 14 Mo 9e 2.68 .
7 Co 3b 15 Mo 9e 2.68 .
7 Co 3b 16 Mo 9e 7.13 .
7 Co 3b 17 Mo 9e 7.13 .
7 Co 3b 18 Mo 9e 7.13 .
8 Co 3b 9 Co 3b 5.35 .
8 Co 3b 10 Mo 9e 7.13 .
8 Co 3b 11 Mo 9e 7.13 .
8 Co 3b 12 Mo 9e 7.13 .
8 Co 3b 13 Mo 9e 2.68 .
8 Co 3b 14 Mo 9e 2.68 .
8 Co 3b 15 Mo 9e 2.68 .
8 Co 3b 16 Mo 9e 2.68 .
8 Co 3b 17 Mo 9e 2.68 .
8 Co 3b 18 Mo 9e 2.68 .
9 Co 3b 10 Mo 9e 2.68 .
9 Co 3b 11 Mo 9e 2.68 .
9 Co 3b 12 Mo 9e 2.68 .
9 Co 3b 13 Mo 9e 7.13 .
9 Co 3b 14 Mo 9e 7.13 .
9 Co 3b 15 Mo 9e 7.13 .
9 Co 3b 16 Mo 9e 2.68 .
9 Co 3b 17 Mo 9e 2.68 .
9 Co 3b 18 Mo 9e 2.68 .
10 Mo 9e 11 Mo 9e 2.61 .
10 Mo 9e 12 Mo 9e 2.61 .
10 Mo 9e 13 Mo 9e 5.35 .
10 Mo 9e 14 Mo 9e 4.67 .
10 Mo 9e 15 Mo 9e 4.67 .
10 Mo 9e 16 Mo 9e 5.35 .
10 Mo 9e 17 Mo 9e 4.67 .
10 Mo 9e 18 Mo 9e 4.67 .
11 Mo 9e 12 Mo 9e 2.61 .
11 Mo 9e 13 Mo 9e 4.67 .
11 Mo 9e 14 Mo 9e 5.35 .
11 Mo 9e 15 Mo 9e 4.67 .
11 Mo 9e 16 Mo 9e 4.67 .
11 Mo 9e 17 Mo 9e 5.35 .
11 Mo 9e 18 Mo 9e 4.67 .
12 Mo 9e 13 Mo 9e 4.67 .
12 Mo 9e 14 Mo 9e 4.67 .
12 Mo 9e 15 Mo 9e 5.35 .
12 Mo 9e 16 Mo 9e 4.67 .
12 Mo 9e 17 Mo 9e 4.67 .
12 Mo 9e 18 Mo 9e 5.35 .
13 Mo 9e 14 Mo 9e 2.61 .
13 Mo 9e 15 Mo 9e 2.61 .
13 Mo 9e 16 Mo 9e 5.35 .
13 Mo 9e 17 Mo 9e 4.67 .
13 Mo 9e 18 Mo 9e 4.67 .
14 Mo 9e 15 Mo 9e 2.61 .
14 Mo 9e 16 Mo 9e 4.67 .
14 Mo 9e 17 Mo 9e 5.35 .
14 Mo 9e 18 Mo 9e 4.67 .
15 Mo 9e 16 Mo 9e 4.67 .
15 Mo 9e 17 Mo 9e 4.67 .
15 Mo 9e 18 Mo 9e 5.35 .
16 Mo 9e 17 Mo 9e 2.61 .
16 Mo 9e 18 Mo 9e 2.61 .
17 Mo 9e 18 Mo 9e 2.61 .
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-1215484
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