Material:

Zr3Co

ID:

MMD-1415

Explore database:

Compounds with the same formula: Zr3Co (2 entries found)
Compounds with the same elements: Zr-Co (42 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

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

Zr3Co

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

3.2679

b (Å)

10.7974

c (Å)

9.0543

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

319.478

Density (g/cm3)

6.915

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-218.5 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Zr3Co

2 entries found

Compounds with the same elements: Zr-Co

42 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.02 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 4c 0.000000 0.416602 0.750000 -0.00 . .
2 Zr 4c 0.500000 0.083398 0.250000 -0.00 . .
3 Zr 4c 0.000000 0.134740 0.944481 -0.00 . .
4 Zr 4c 0.500000 0.365260 0.055519 -0.00 . .
5 Zr 8f 0.500000 0.365260 0.444481 -0.00 . .
6 Zr 8f 0.000000 0.134740 0.555519 -0.00 . .
7 Zr 8f 0.500000 0.916602 0.750000 -0.00 . .
8 Zr 8f 0.000000 0.583398 0.250000 -0.00 . .
9 Zr 8f 0.500000 0.634740 0.944481 -0.00 . .
10 Zr 8f 0.000000 0.865260 0.055519 -0.00 . .
11 Zr 8f 0.000000 0.865260 0.444481 -0.00 . .
12 Zr 8f 0.500000 0.634740 0.555519 -0.00 . .
13 Co 4c 0.500000 0.224288 0.750000 -0.00 . .
14 Co 4c 0.000000 0.275712 0.250000 -0.00 . .
15 Co 4c 0.000000 0.724288 0.750000 -0.00 . .
16 Co 4c 0.500000 0.775712 0.250000 -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 4c 2 Zr 4c 6.01 .
1 Zr 4c 3 Zr 4c 3.52 .
1 Zr 4c 4 Zr 4c 3.26 .
1 Zr 4c 5 Zr 8f 3.26 .
1 Zr 4c 6 Zr 8f 3.52 .
1 Zr 4c 7 Zr 8f 5.64 .
1 Zr 4c 8 Zr 8f 4.87 .
1 Zr 4c 9 Zr 8f 3.36 .
1 Zr 4c 10 Zr 8f 5.58 .
1 Zr 4c 11 Zr 8f 5.58 .
1 Zr 4c 12 Zr 8f 3.36 .
1 Zr 4c 13 Co 4c 2.64 .
1 Zr 4c 14 Co 4c 4.78 .
1 Zr 4c 15 Co 4c 3.32 .
1 Zr 4c 16 Co 4c 6.18 .
2 Zr 4c 3 Zr 4c 3.26 .
2 Zr 4c 4 Zr 4c 3.52 .
2 Zr 4c 5 Zr 8f 3.52 .
2 Zr 4c 6 Zr 8f 3.26 .
2 Zr 4c 7 Zr 8f 4.87 .
2 Zr 4c 8 Zr 8f 5.64 .
2 Zr 4c 9 Zr 8f 5.58 .
2 Zr 4c 10 Zr 8f 3.36 .
2 Zr 4c 11 Zr 8f 3.36 .
2 Zr 4c 12 Zr 8f 5.58 .
2 Zr 4c 13 Co 4c 4.78 .
2 Zr 4c 14 Co 4c 2.64 .
2 Zr 4c 15 Co 4c 6.18 .
2 Zr 4c 16 Co 4c 3.32 .
3 Zr 4c 4 Zr 4c 3.14 .
3 Zr 4c 5 Zr 8f 5.42 .
3 Zr 4c 6 Zr 8f 3.52 .
3 Zr 4c 7 Zr 8f 3.36 .
3 Zr 4c 8 Zr 8f 5.58 .
3 Zr 4c 9 Zr 8f 5.64 .
3 Zr 4c 10 Zr 8f 3.08 .
3 Zr 4c 11 Zr 8f 5.38 .
3 Zr 4c 12 Zr 8f 6.65 .
3 Zr 4c 13 Co 4c 2.59 .
3 Zr 4c 14 Co 4c 3.16 .
3 Zr 4c 15 Co 4c 4.77 .
3 Zr 4c 16 Co 4c 5.03 .
4 Zr 4c 5 Zr 8f 3.52 .
4 Zr 4c 6 Zr 8f 5.42 .
4 Zr 4c 7 Zr 8f 5.58 .
4 Zr 4c 8 Zr 8f 3.36 .
4 Zr 4c 9 Zr 8f 3.08 .
4 Zr 4c 10 Zr 8f 5.64 .
4 Zr 4c 11 Zr 8f 6.65 .
4 Zr 4c 12 Zr 8f 5.38 .
4 Zr 4c 13 Co 4c 3.16 .
4 Zr 4c 14 Co 4c 2.59 .
4 Zr 4c 15 Co 4c 5.03 .
4 Zr 4c 16 Co 4c 4.77 .
5 Zr 8f 6 Zr 8f 3.14 .
5 Zr 8f 7 Zr 8f 5.58 .
5 Zr 8f 8 Zr 8f 3.36 .
5 Zr 8f 9 Zr 8f 5.38 .
5 Zr 8f 10 Zr 8f 6.65 .
5 Zr 8f 11 Zr 8f 5.64 .
5 Zr 8f 12 Zr 8f 3.08 .
5 Zr 8f 13 Co 4c 3.16 .
5 Zr 8f 14 Co 4c 2.59 .
5 Zr 8f 15 Co 4c 5.03 .
5 Zr 8f 16 Co 4c 4.77 .
6 Zr 8f 7 Zr 8f 3.36 .
6 Zr 8f 8 Zr 8f 5.58 .
6 Zr 8f 9 Zr 8f 6.65 .
6 Zr 8f 10 Zr 8f 5.38 .
6 Zr 8f 11 Zr 8f 3.08 .
6 Zr 8f 12 Zr 8f 5.64 .
6 Zr 8f 13 Co 4c 2.59 .
6 Zr 8f 14 Co 4c 3.16 .
6 Zr 8f 15 Co 4c 4.77 .
6 Zr 8f 16 Co 4c 5.03 .
7 Zr 8f 8 Zr 8f 6.01 .
7 Zr 8f 9 Zr 8f 3.52 .
7 Zr 8f 10 Zr 8f 3.26 .
7 Zr 8f 11 Zr 8f 3.26 .
7 Zr 8f 12 Zr 8f 3.52 .
7 Zr 8f 13 Co 4c 3.32 .
7 Zr 8f 14 Co 4c 6.18 .
7 Zr 8f 15 Co 4c 2.64 .
7 Zr 8f 16 Co 4c 4.78 .
8 Zr 8f 9 Zr 8f 3.26 .
8 Zr 8f 10 Zr 8f 3.52 .
8 Zr 8f 11 Zr 8f 3.52 .
8 Zr 8f 12 Zr 8f 3.26 .
8 Zr 8f 13 Co 4c 6.18 .
8 Zr 8f 14 Co 4c 3.32 .
8 Zr 8f 15 Co 4c 4.78 .
8 Zr 8f 16 Co 4c 2.64 .
9 Zr 8f 10 Zr 8f 3.14 .
9 Zr 8f 11 Zr 8f 5.42 .
9 Zr 8f 12 Zr 8f 3.52 .
9 Zr 8f 13 Co 4c 4.77 .
9 Zr 8f 14 Co 4c 5.03 .
9 Zr 8f 15 Co 4c 2.59 .
9 Zr 8f 16 Co 4c 3.16 .
10 Zr 8f 11 Zr 8f 3.52 .
10 Zr 8f 12 Zr 8f 5.42 .
10 Zr 8f 13 Co 4c 5.03 .
10 Zr 8f 14 Co 4c 4.77 .
10 Zr 8f 15 Co 4c 3.16 .
10 Zr 8f 16 Co 4c 2.59 .
11 Zr 8f 12 Zr 8f 3.14 .
11 Zr 8f 13 Co 4c 5.03 .
11 Zr 8f 14 Co 4c 4.77 .
11 Zr 8f 15 Co 4c 3.16 .
11 Zr 8f 16 Co 4c 2.59 .
12 Zr 8f 13 Co 4c 4.77 .
12 Zr 8f 14 Co 4c 5.03 .
12 Zr 8f 15 Co 4c 2.59 .
12 Zr 8f 16 Co 4c 3.16 .
13 Co 4c 14 Co 4c 4.84 .
13 Co 4c 15 Co 4c 5.64 .
13 Co 4c 16 Co 4c 6.63 .
14 Co 4c 15 Co 4c 6.63 .
14 Co 4c 16 Co 4c 5.64 .
15 Co 4c 16 Co 4c 4.84 .
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-30619
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