Material:

Zr8Co3Cu

ID:

MMD-1824

Explore database:

Compounds with the same formula: Zr8Co3Cu (1 entry found)
Compounds with the same elements: Zr-Co-Cu (1 entry 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

21

Hermann-Mauguin

C222

Hall

C 2 2

Point group

222

Structure data:

Normalized formula

Zr8Co3Cu

The number of formula units per unit cell

2

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

5.4371

b (Å)

9.1076

c (Å)

9.1140

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

451.318

Density (g/cm3)

7.139

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-222.5 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: Zr8Co3Cu

1 entry found

Compounds with the same elements: Zr-Co-Cu

1 entry found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-Cu system

No entries found

Binary compounds in Co-Cu system

1 entry found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 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 4k 0.250000 0.250000 0.916667 -0.00 . .
2 Zr 4k 0.250000 0.750000 0.417897 -0.00 . .
3 Zr 4k 0.250000 0.250000 0.582103 -0.00 . .
4 Zr 4k 0.250000 0.750000 0.083333 -0.00 . .
5 Zr 4k 0.246120 0.916884 0.742009 -0.00 . .
6 Zr 4k 0.253880 0.416884 0.257991 -0.00 . .
7 Zr 4k 0.253880 0.583116 0.742009 -0.00 . .
8 Zr 4k 0.246120 0.083116 0.257991 -0.00 . .
9 Zr 8l 0.750000 0.750000 0.916667 -0.00 . .
10 Zr 8l 0.750000 0.250000 0.417897 -0.00 . .
11 Zr 8l 0.750000 0.750000 0.582103 -0.00 . .
12 Zr 8l 0.750000 0.250000 0.083333 -0.00 . .
13 Zr 8l 0.746120 0.416884 0.742009 -0.00 . .
14 Zr 8l 0.753880 0.916884 0.257991 -0.00 . .
15 Zr 8l 0.753880 0.083116 0.742009 -0.00 . .
16 Zr 8l 0.746120 0.583116 0.257991 -0.00 . .
17 Co 2d 0.000000 0.000000 0.500000 -0.00 . .
18 Co 2d 0.000000 0.000000 0.000000 0.00 . .
19 Co 2a 0.500000 0.000000 0.500000 -0.00 . .
20 Co 2a 0.500000 0.500000 0.500000 -0.00 . .
21 Co 2c 0.500000 0.500000 0.000000 0.00 . .
22 Co 2c 0.000000 0.500000 0.500000 -0.00 . .
23 Cu 2b 0.500000 0.000000 0.000000 -0.00 . .
24 Cu 2b 0.000000 0.500000 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 4k 2 Zr 4k 6.43 .
1 Zr 4k 3 Zr 4k 3.05 .
1 Zr 4k 4 Zr 4k 4.80 .
1 Zr 4k 5 Zr 4k 3.43 .
1 Zr 4k 6 Zr 4k 3.46 .
1 Zr 4k 7 Zr 4k 3.43 .
1 Zr 4k 8 Zr 4k 3.46 .
1 Zr 4k 9 Zr 8l 5.30 .
1 Zr 4k 10 Zr 8l 5.30 .
1 Zr 4k 11 Zr 8l 6.12 .
1 Zr 4k 12 Zr 8l 3.11 .
1 Zr 4k 13 Zr 8l 3.48 .
1 Zr 4k 14 Zr 8l 5.11 .
1 Zr 4k 15 Zr 8l 3.48 .
1 Zr 4k 16 Zr 8l 5.11 .
1 Zr 4k 17 Co 2d 4.63 .
1 Zr 4k 18 Co 2d 2.76 .
1 Zr 4k 19 Co 2a 4.63 .
1 Zr 4k 20 Co 2a 4.63 .
1 Zr 4k 21 Co 2c 2.76 .
1 Zr 4k 22 Co 2c 4.63 .
1 Zr 4k 23 Cu 2b 2.76 .
1 Zr 4k 24 Cu 2b 2.76 .
2 Zr 4k 3 Zr 4k 4.79 .
2 Zr 4k 4 Zr 4k 3.05 .
2 Zr 4k 5 Zr 4k 3.32 .
2 Zr 4k 6 Zr 4k 3.37 .
2 Zr 4k 7 Zr 4k 3.32 .
2 Zr 4k 8 Zr 4k 3.37 .
2 Zr 4k 9 Zr 8l 5.30 .
2 Zr 4k 10 Zr 8l 5.30 .
2 Zr 4k 11 Zr 8l 3.10 .
2 Zr 4k 12 Zr 8l 6.12 .
2 Zr 4k 13 Zr 8l 5.02 .
2 Zr 4k 14 Zr 8l 3.42 .
2 Zr 4k 15 Zr 8l 5.02 .
2 Zr 4k 16 Zr 8l 3.42 .
2 Zr 4k 17 Co 2d 2.76 .
2 Zr 4k 18 Co 2d 4.64 .
2 Zr 4k 19 Co 2a 2.76 .
2 Zr 4k 20 Co 2a 2.76 .
2 Zr 4k 21 Co 2c 4.64 .
2 Zr 4k 22 Co 2c 2.76 .
2 Zr 4k 23 Cu 2b 4.64 .
2 Zr 4k 24 Cu 2b 4.64 .
3 Zr 4k 4 Zr 4k 6.43 .
3 Zr 4k 5 Zr 4k 3.37 .
3 Zr 4k 6 Zr 4k 3.32 .
3 Zr 4k 7 Zr 4k 3.37 .
3 Zr 4k 8 Zr 4k 3.32 .
3 Zr 4k 9 Zr 8l 6.12 .
3 Zr 4k 10 Zr 8l 3.10 .
3 Zr 4k 11 Zr 8l 5.30 .
3 Zr 4k 12 Zr 8l 5.30 .
3 Zr 4k 13 Zr 8l 3.42 .
3 Zr 4k 14 Zr 8l 5.02 .
3 Zr 4k 15 Zr 8l 3.42 .
3 Zr 4k 16 Zr 8l 5.02 .
3 Zr 4k 17 Co 2d 2.76 .
3 Zr 4k 18 Co 2d 4.64 .
3 Zr 4k 19 Co 2a 2.76 .
3 Zr 4k 20 Co 2a 2.76 .
3 Zr 4k 21 Co 2c 4.64 .
3 Zr 4k 22 Co 2c 2.76 .
3 Zr 4k 23 Cu 2b 4.64 .
3 Zr 4k 24 Cu 2b 4.64 .
4 Zr 4k 5 Zr 4k 3.46 .
4 Zr 4k 6 Zr 4k 3.43 .
4 Zr 4k 7 Zr 4k 3.46 .
4 Zr 4k 8 Zr 4k 3.43 .
4 Zr 4k 9 Zr 8l 3.11 .
4 Zr 4k 10 Zr 8l 6.12 .
4 Zr 4k 11 Zr 8l 5.30 .
4 Zr 4k 12 Zr 8l 5.30 .
4 Zr 4k 13 Zr 8l 5.11 .
4 Zr 4k 14 Zr 8l 3.48 .
4 Zr 4k 15 Zr 8l 5.11 .
4 Zr 4k 16 Zr 8l 3.48 .
4 Zr 4k 17 Co 2d 4.63 .
4 Zr 4k 18 Co 2d 2.76 .
4 Zr 4k 19 Co 2a 4.63 .
4 Zr 4k 20 Co 2a 4.63 .
4 Zr 4k 21 Co 2c 2.76 .
4 Zr 4k 22 Co 2c 4.63 .
4 Zr 4k 23 Cu 2b 2.76 .
4 Zr 4k 24 Cu 2b 2.76 .
5 Zr 4k 6 Zr 4k 6.34 .
5 Zr 4k 7 Zr 4k 3.04 .
5 Zr 4k 8 Zr 4k 4.66 .
5 Zr 4k 9 Zr 8l 3.48 .
5 Zr 4k 10 Zr 8l 5.02 .
5 Zr 4k 11 Zr 8l 3.42 .
5 Zr 4k 12 Zr 8l 5.11 .
5 Zr 4k 13 Zr 8l 5.30 .
5 Zr 4k 14 Zr 8l 5.16 .
5 Zr 4k 15 Zr 8l 3.07 .
5 Zr 4k 16 Zr 8l 6.01 .
5 Zr 4k 17 Co 2d 2.69 .
5 Zr 4k 18 Co 2d 2.81 .
5 Zr 4k 19 Co 2a 2.71 .
5 Zr 4k 20 Co 2a 4.60 .
5 Zr 4k 21 Co 2c 4.67 .
5 Zr 4k 22 Co 2c 4.59 .
5 Zr 4k 23 Cu 2b 2.83 .
5 Zr 4k 24 Cu 2b 4.66 .
6 Zr 4k 7 Zr 4k 4.66 .
6 Zr 4k 8 Zr 4k 3.04 .
6 Zr 4k 9 Zr 8l 5.11 .
6 Zr 4k 10 Zr 8l 3.42 .
6 Zr 4k 11 Zr 8l 5.02 .
6 Zr 4k 12 Zr 8l 3.48 .
6 Zr 4k 13 Zr 8l 5.16 .
6 Zr 4k 14 Zr 8l 5.30 .
6 Zr 4k 15 Zr 8l 6.01 .
6 Zr 4k 16 Zr 8l 3.07 .
6 Zr 4k 17 Co 2d 4.60 .
6 Zr 4k 18 Co 2d 4.67 .
6 Zr 4k 19 Co 2a 4.59 .
6 Zr 4k 20 Co 2a 2.69 .
6 Zr 4k 21 Co 2c 2.81 .
6 Zr 4k 22 Co 2c 2.71 .
6 Zr 4k 23 Cu 2b 4.66 .
6 Zr 4k 24 Cu 2b 2.83 .
7 Zr 4k 8 Zr 4k 6.34 .
7 Zr 4k 9 Zr 8l 3.48 .
7 Zr 4k 10 Zr 8l 5.02 .
7 Zr 4k 11 Zr 8l 3.42 .
7 Zr 4k 12 Zr 8l 5.11 .
7 Zr 4k 13 Zr 8l 3.07 .
7 Zr 4k 14 Zr 8l 6.01 .
7 Zr 4k 15 Zr 8l 5.30 .
7 Zr 4k 16 Zr 8l 5.16 .
7 Zr 4k 17 Co 2d 4.60 .
7 Zr 4k 18 Co 2d 4.67 .
7 Zr 4k 19 Co 2a 4.59 .
7 Zr 4k 20 Co 2a 2.69 .
7 Zr 4k 21 Co 2c 2.81 .
7 Zr 4k 22 Co 2c 2.71 .
7 Zr 4k 23 Cu 2b 4.66 .
7 Zr 4k 24 Cu 2b 2.83 .
8 Zr 4k 9 Zr 8l 5.11 .
8 Zr 4k 10 Zr 8l 3.42 .
8 Zr 4k 11 Zr 8l 5.02 .
8 Zr 4k 12 Zr 8l 3.48 .
8 Zr 4k 13 Zr 8l 6.01 .
8 Zr 4k 14 Zr 8l 3.07 .
8 Zr 4k 15 Zr 8l 5.16 .
8 Zr 4k 16 Zr 8l 5.30 .
8 Zr 4k 17 Co 2d 2.69 .
8 Zr 4k 18 Co 2d 2.81 .
8 Zr 4k 19 Co 2a 2.71 .
8 Zr 4k 20 Co 2a 4.60 .
8 Zr 4k 21 Co 2c 4.67 .
8 Zr 4k 22 Co 2c 4.59 .
8 Zr 4k 23 Cu 2b 2.83 .
8 Zr 4k 24 Cu 2b 4.66 .
9 Zr 8l 10 Zr 8l 6.43 .
9 Zr 8l 11 Zr 8l 3.05 .
9 Zr 8l 12 Zr 8l 4.80 .
9 Zr 8l 13 Zr 8l 3.43 .
9 Zr 8l 14 Zr 8l 3.46 .
9 Zr 8l 15 Zr 8l 3.43 .
9 Zr 8l 16 Zr 8l 3.46 .
9 Zr 8l 17 Co 2d 4.63 .
9 Zr 8l 18 Co 2d 2.76 .
9 Zr 8l 19 Co 2a 4.63 .
9 Zr 8l 20 Co 2a 4.63 .
9 Zr 8l 21 Co 2c 2.76 .
9 Zr 8l 22 Co 2c 4.63 .
9 Zr 8l 23 Cu 2b 2.76 .
9 Zr 8l 24 Cu 2b 2.76 .
10 Zr 8l 11 Zr 8l 4.79 .
10 Zr 8l 12 Zr 8l 3.05 .
10 Zr 8l 13 Zr 8l 3.32 .
10 Zr 8l 14 Zr 8l 3.37 .
10 Zr 8l 15 Zr 8l 3.32 .
10 Zr 8l 16 Zr 8l 3.37 .
10 Zr 8l 17 Co 2d 2.76 .
10 Zr 8l 18 Co 2d 4.64 .
10 Zr 8l 19 Co 2a 2.76 .
10 Zr 8l 20 Co 2a 2.76 .
10 Zr 8l 21 Co 2c 4.64 .
10 Zr 8l 22 Co 2c 2.76 .
10 Zr 8l 23 Cu 2b 4.64 .
10 Zr 8l 24 Cu 2b 4.64 .
11 Zr 8l 12 Zr 8l 6.43 .
11 Zr 8l 13 Zr 8l 3.37 .
11 Zr 8l 14 Zr 8l 3.32 .
11 Zr 8l 15 Zr 8l 3.37 .
11 Zr 8l 16 Zr 8l 3.32 .
11 Zr 8l 17 Co 2d 2.76 .
11 Zr 8l 18 Co 2d 4.64 .
11 Zr 8l 19 Co 2a 2.76 .
11 Zr 8l 20 Co 2a 2.76 .
11 Zr 8l 21 Co 2c 4.64 .
11 Zr 8l 22 Co 2c 2.76 .
11 Zr 8l 23 Cu 2b 4.64 .
11 Zr 8l 24 Cu 2b 4.64 .
12 Zr 8l 13 Zr 8l 3.46 .
12 Zr 8l 14 Zr 8l 3.43 .
12 Zr 8l 15 Zr 8l 3.46 .
12 Zr 8l 16 Zr 8l 3.43 .
12 Zr 8l 17 Co 2d 4.63 .
12 Zr 8l 18 Co 2d 2.76 .
12 Zr 8l 19 Co 2a 4.63 .
12 Zr 8l 20 Co 2a 4.63 .
12 Zr 8l 21 Co 2c 2.76 .
12 Zr 8l 22 Co 2c 4.63 .
12 Zr 8l 23 Cu 2b 2.76 .
12 Zr 8l 24 Cu 2b 2.76 .
13 Zr 8l 14 Zr 8l 6.34 .
13 Zr 8l 15 Zr 8l 3.04 .
13 Zr 8l 16 Zr 8l 4.66 .
13 Zr 8l 17 Co 2d 4.60 .
13 Zr 8l 18 Co 2d 4.67 .
13 Zr 8l 19 Co 2a 4.59 .
13 Zr 8l 20 Co 2a 2.69 .
13 Zr 8l 21 Co 2c 2.81 .
13 Zr 8l 22 Co 2c 2.71 .
13 Zr 8l 23 Cu 2b 4.66 .
13 Zr 8l 24 Cu 2b 2.83 .
14 Zr 8l 15 Zr 8l 4.66 .
14 Zr 8l 16 Zr 8l 3.04 .
14 Zr 8l 17 Co 2d 2.69 .
14 Zr 8l 18 Co 2d 2.81 .
14 Zr 8l 19 Co 2a 2.71 .
14 Zr 8l 20 Co 2a 4.60 .
14 Zr 8l 21 Co 2c 4.67 .
14 Zr 8l 22 Co 2c 4.59 .
14 Zr 8l 23 Cu 2b 2.83 .
14 Zr 8l 24 Cu 2b 4.66 .
15 Zr 8l 16 Zr 8l 6.34 .
15 Zr 8l 17 Co 2d 2.69 .
15 Zr 8l 18 Co 2d 2.81 .
15 Zr 8l 19 Co 2a 2.71 .
15 Zr 8l 20 Co 2a 4.60 .
15 Zr 8l 21 Co 2c 4.67 .
15 Zr 8l 22 Co 2c 4.59 .
15 Zr 8l 23 Cu 2b 2.83 .
15 Zr 8l 24 Cu 2b 4.66 .
16 Zr 8l 17 Co 2d 4.60 .
16 Zr 8l 18 Co 2d 4.67 .
16 Zr 8l 19 Co 2a 4.59 .
16 Zr 8l 20 Co 2a 2.69 .
16 Zr 8l 21 Co 2c 2.81 .
16 Zr 8l 22 Co 2c 2.71 .
16 Zr 8l 23 Cu 2b 4.66 .
16 Zr 8l 24 Cu 2b 2.83 .
17 Co 2d 18 Co 2d 4.56 .
17 Co 2d 19 Co 2a 2.72 .
17 Co 2d 20 Co 2a 5.30 .
17 Co 2d 21 Co 2c 6.99 .
17 Co 2d 22 Co 2c 4.55 .
17 Co 2d 23 Cu 2b 5.31 .
17 Co 2d 24 Cu 2b 6.44 .
18 Co 2d 19 Co 2a 5.31 .
18 Co 2d 20 Co 2a 6.99 .
18 Co 2d 21 Co 2c 5.30 .
18 Co 2d 22 Co 2c 6.44 .
18 Co 2d 23 Cu 2b 2.72 .
18 Co 2d 24 Cu 2b 4.55 .
19 Co 2a 20 Co 2a 4.55 .
19 Co 2a 21 Co 2c 6.44 .
19 Co 2a 22 Co 2c 5.30 .
19 Co 2a 23 Cu 2b 4.56 .
19 Co 2a 24 Cu 2b 6.99 .
20 Co 2a 21 Co 2c 4.56 .
20 Co 2a 22 Co 2c 2.72 .
20 Co 2a 23 Cu 2b 6.44 .
20 Co 2a 24 Cu 2b 5.31 .
21 Co 2c 22 Co 2c 5.31 .
21 Co 2c 23 Cu 2b 4.55 .
21 Co 2c 24 Cu 2b 2.72 .
22 Co 2c 23 Cu 2b 6.99 .
22 Co 2c 24 Cu 2b 4.56 .
23 Cu 2b 24 Cu 2b 5.30 .
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-1215345
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