Material:

Zr2Co3Mo

ID:

MMD-1829

Explore database:

Compounds with the same formula: Zr2Co3Mo (2 entries 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

Zr2Co3Mo

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)

5.1076

b (Å)

5.1076

c (Å)

11.9348

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

269.640

Density (g/cm3)

8.410

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-257.6 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: Zr2Co3Mo

2 entries 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

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 6c 0.666667 0.333333 0.961090 -0.00 . .
2 Zr 6c 0.666667 0.333333 0.705577 -0.00 . .
3 Zr 6c 0.333333 0.666667 0.294423 -0.00 . .
4 Zr 6c 0.333333 0.666667 0.038910 -0.00 . .
5 Zr 6c 0.000000 0.000000 0.627757 -0.00 . .
6 Zr 6c 0.000000 0.000000 0.372243 -0.00 . .
7 Co 9d 0.333333 0.166667 0.166667 -0.00 . .
8 Co 9d 0.833333 0.166667 0.166667 -0.00 . .
9 Co 9d 0.833333 0.666667 0.166667 -0.00 . .
10 Co 9d 0.000000 0.500000 0.500000 0.00 . .
11 Co 9d 0.500000 0.500000 0.500000 0.00 . .
12 Co 9d 0.500000 0.000000 0.500000 0.00 . .
13 Co 9d 0.666667 0.833333 0.833333 -0.00 . .
14 Co 9d 0.166667 0.833333 0.833333 -0.00 . .
15 Co 9d 0.166667 0.333333 0.833333 -0.00 . .
16 Mo 3a 0.666667 0.333333 0.333333 0.00 . .
17 Mo 3a 0.333333 0.666667 0.666667 0.00 . .
18 Mo 3a 0.000000 0.000000 0.000000 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 3.05 .
1 Zr 6c 3 Zr 6c 4.95 .
1 Zr 6c 4 Zr 6c 3.09 .
1 Zr 6c 5 Zr 6c 4.95 .
1 Zr 6c 6 Zr 6c 5.72 .
1 Zr 6c 7 Co 9d 2.86 .
1 Zr 6c 8 Co 9d 2.86 .
1 Zr 6c 9 Co 9d 2.86 .
1 Zr 6c 10 Co 9d 5.70 .
1 Zr 6c 11 Co 9d 5.70 .
1 Zr 6c 12 Co 9d 5.70 .
1 Zr 6c 13 Co 9d 2.97 .
1 Zr 6c 14 Co 9d 2.97 .
1 Zr 6c 15 Co 9d 2.97 .
1 Zr 6c 16 Mo 3a 4.44 .
1 Zr 6c 17 Mo 3a 4.59 .
1 Zr 6c 18 Mo 3a 2.99 .
2 Zr 6c 3 Zr 6c 5.72 .
2 Zr 6c 4 Zr 6c 4.95 .
2 Zr 6c 5 Zr 6c 3.09 .
2 Zr 6c 6 Zr 6c 4.95 .
2 Zr 6c 7 Co 9d 5.70 .
2 Zr 6c 8 Co 9d 5.70 .
2 Zr 6c 9 Co 9d 5.70 .
2 Zr 6c 10 Co 9d 2.86 .
2 Zr 6c 11 Co 9d 2.86 .
2 Zr 6c 12 Co 9d 2.86 .
2 Zr 6c 13 Co 9d 2.97 .
2 Zr 6c 14 Co 9d 2.97 .
2 Zr 6c 15 Co 9d 2.97 .
2 Zr 6c 16 Mo 3a 4.44 .
2 Zr 6c 17 Mo 3a 2.99 .
2 Zr 6c 18 Mo 3a 4.59 .
3 Zr 6c 4 Zr 6c 3.05 .
3 Zr 6c 5 Zr 6c 4.95 .
3 Zr 6c 6 Zr 6c 3.09 .
3 Zr 6c 7 Co 9d 2.97 .
3 Zr 6c 8 Co 9d 2.97 .
3 Zr 6c 9 Co 9d 2.97 .
3 Zr 6c 10 Co 9d 2.86 .
3 Zr 6c 11 Co 9d 2.86 .
3 Zr 6c 12 Co 9d 2.86 .
3 Zr 6c 13 Co 9d 5.70 .
3 Zr 6c 14 Co 9d 5.70 .
3 Zr 6c 15 Co 9d 5.70 .
3 Zr 6c 16 Mo 3a 2.99 .
3 Zr 6c 17 Mo 3a 4.44 .
3 Zr 6c 18 Mo 3a 4.59 .
4 Zr 6c 5 Zr 6c 5.72 .
4 Zr 6c 6 Zr 6c 4.95 .
4 Zr 6c 7 Co 9d 2.97 .
4 Zr 6c 8 Co 9d 2.97 .
4 Zr 6c 9 Co 9d 2.97 .
4 Zr 6c 10 Co 9d 5.70 .
4 Zr 6c 11 Co 9d 5.70 .
4 Zr 6c 12 Co 9d 5.70 .
4 Zr 6c 13 Co 9d 2.86 .
4 Zr 6c 14 Co 9d 2.86 .
4 Zr 6c 15 Co 9d 2.86 .
4 Zr 6c 16 Mo 3a 4.59 .
4 Zr 6c 17 Mo 3a 4.44 .
4 Zr 6c 18 Mo 3a 2.99 .
5 Zr 6c 6 Zr 6c 3.05 .
5 Zr 6c 7 Co 9d 5.70 .
5 Zr 6c 8 Co 9d 5.70 .
5 Zr 6c 9 Co 9d 5.70 .
5 Zr 6c 10 Co 9d 2.97 .
5 Zr 6c 11 Co 9d 2.97 .
5 Zr 6c 12 Co 9d 2.97 .
5 Zr 6c 13 Co 9d 2.86 .
5 Zr 6c 14 Co 9d 2.86 .
5 Zr 6c 15 Co 9d 2.86 .
5 Zr 6c 16 Mo 3a 4.59 .
5 Zr 6c 17 Mo 3a 2.99 .
5 Zr 6c 18 Mo 3a 4.44 .
6 Zr 6c 7 Co 9d 2.86 .
6 Zr 6c 8 Co 9d 2.86 .
6 Zr 6c 9 Co 9d 2.86 .
6 Zr 6c 10 Co 9d 2.97 .
6 Zr 6c 11 Co 9d 2.97 .
6 Zr 6c 12 Co 9d 2.97 .
6 Zr 6c 13 Co 9d 5.70 .
6 Zr 6c 14 Co 9d 5.70 .
6 Zr 6c 15 Co 9d 5.70 .
6 Zr 6c 16 Mo 3a 2.99 .
6 Zr 6c 17 Mo 3a 4.59 .
6 Zr 6c 18 Mo 3a 4.44 .
7 Co 9d 8 Co 9d 2.55 .
7 Co 9d 9 Co 9d 2.55 .
7 Co 9d 10 Co 9d 4.95 .
7 Co 9d 11 Co 9d 4.24 .
7 Co 9d 12 Co 9d 4.24 .
7 Co 9d 13 Co 9d 4.95 .
7 Co 9d 14 Co 9d 4.24 .
7 Co 9d 15 Co 9d 4.24 .
7 Co 9d 16 Mo 3a 2.48 .
7 Co 9d 17 Mo 3a 6.49 .
7 Co 9d 18 Mo 3a 2.48 .
8 Co 9d 9 Co 9d 2.55 .
8 Co 9d 10 Co 9d 4.24 .
8 Co 9d 11 Co 9d 4.95 .
8 Co 9d 12 Co 9d 4.24 .
8 Co 9d 13 Co 9d 4.24 .
8 Co 9d 14 Co 9d 4.95 .
8 Co 9d 15 Co 9d 4.24 .
8 Co 9d 16 Mo 3a 2.48 .
8 Co 9d 17 Mo 3a 6.49 .
8 Co 9d 18 Mo 3a 2.48 .
9 Co 9d 10 Co 9d 4.24 .
9 Co 9d 11 Co 9d 4.24 .
9 Co 9d 12 Co 9d 4.95 .
9 Co 9d 13 Co 9d 4.24 .
9 Co 9d 14 Co 9d 4.24 .
9 Co 9d 15 Co 9d 4.95 .
9 Co 9d 16 Mo 3a 2.48 .
9 Co 9d 17 Mo 3a 6.49 .
9 Co 9d 18 Mo 3a 2.48 .
10 Co 9d 11 Co 9d 2.55 .
10 Co 9d 12 Co 9d 2.55 .
10 Co 9d 13 Co 9d 4.95 .
10 Co 9d 14 Co 9d 4.24 .
10 Co 9d 15 Co 9d 4.24 .
10 Co 9d 16 Mo 3a 2.48 .
10 Co 9d 17 Mo 3a 2.48 .
10 Co 9d 18 Mo 3a 6.49 .
11 Co 9d 12 Co 9d 2.55 .
11 Co 9d 13 Co 9d 4.24 .
11 Co 9d 14 Co 9d 4.95 .
11 Co 9d 15 Co 9d 4.24 .
11 Co 9d 16 Mo 3a 2.48 .
11 Co 9d 17 Mo 3a 2.48 .
11 Co 9d 18 Mo 3a 6.49 .
12 Co 9d 13 Co 9d 4.24 .
12 Co 9d 14 Co 9d 4.24 .
12 Co 9d 15 Co 9d 4.95 .
12 Co 9d 16 Mo 3a 2.48 .
12 Co 9d 17 Mo 3a 2.48 .
12 Co 9d 18 Mo 3a 6.49 .
13 Co 9d 14 Co 9d 2.55 .
13 Co 9d 15 Co 9d 2.55 .
13 Co 9d 16 Mo 3a 6.49 .
13 Co 9d 17 Mo 3a 2.48 .
13 Co 9d 18 Mo 3a 2.48 .
14 Co 9d 15 Co 9d 2.55 .
14 Co 9d 16 Mo 3a 6.49 .
14 Co 9d 17 Mo 3a 2.48 .
14 Co 9d 18 Mo 3a 2.48 .
15 Co 9d 16 Mo 3a 6.49 .
15 Co 9d 17 Mo 3a 2.48 .
15 Co 9d 18 Mo 3a 2.48 .
16 Mo 3a 17 Mo 3a 4.95 .
16 Mo 3a 18 Mo 3a 4.95 .
17 Mo 3a 18 Mo 3a 4.95 .
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-1215528
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