Material:

ZrCo7

ID:

MMD-512

Explore database:

Compounds with the same formula: ZrCo7 (6 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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

ZrCo7

The number of formula units per unit cell

2

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

9

Structure search

AGA search

Lattice parameters:

a (Å)

6.8040

b (Å)

6.2810

c (Å)

4.8130

α (deg.)

84.876

β (deg.)

75.357

γ (deg.)

100.384

Volume (Å3)

193.772

Density (g/cm3)

8.634

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-70.6 meV/atom

Formation energy above hull

72.4 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: ZrCo7

6 entries found

Compounds with the same elements: Zr-Co

42 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

19.30 μB/cell

Averaged magnetic moment

1.21 μB/atom

Magnetic polarization, Js = μ0Ms

1.16 T (= 923.1 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 Co 2i 0.022650 0.796090 0.855850 1.54 . .
2 Co 2i 0.977350 0.203910 0.144150 1.54 . .
3 Co 2i 0.874490 0.515900 0.358210 1.41 . .
4 Co 2i 0.125510 0.484100 0.641790 1.41 . .
5 Co 2i 0.070710 0.872040 0.336820 1.57 . .
6 Co 2i 0.929290 0.127960 0.663180 1.57 . .
7 Co 2i 0.296970 0.208940 0.324500 1.32 . .
8 Co 2i 0.703030 0.791060 0.675500 1.32 . .
9 Co 1h 0.500000 0.500000 0.500000 1.48 . .
10 Co 1b 0.500000 0.000000 0.000000 1.54 . .
11 Co 2i 0.274920 0.165730 0.815890 1.63 . .
12 Co 2i 0.725080 0.834270 0.184110 1.63 . .
13 Co 2i 0.372350 0.845970 0.528190 1.57 . .
14 Co 2i 0.627650 0.154030 0.471810 1.57 . .
15 Zr 2i 0.297760 0.594630 0.062800 -0.26 . .
16 Zr 2i 0.702240 0.405370 0.937200 -0.26 . .
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 Co 2i 2 Co 2i 3.05 .
1 Co 2i 3 Co 2i 2.71 .
1 Co 2i 4 Co 2i 2.43 .
1 Co 2i 5 Co 2i 2.43 .
1 Co 2i 6 Co 2i 2.46 .
1 Co 2i 7 Co 2i 3.38 .
1 Co 2i 8 Co 2i 2.53 .
1 Co 2i 9 Co 1h 4.09 .
1 Co 2i 10 Co 1b 3.53 .
1 Co 2i 11 Co 2i 2.59 .
1 Co 2i 12 Co 2i 2.30 .
1 Co 2i 13 Co 2i 2.45 .
1 Co 2i 14 Co 2i 4.18 .
1 Co 2i 15 Zr 2i 2.77 .
1 Co 2i 16 Zr 2i 2.90 .
2 Co 2i 3 Co 2i 2.43 .
2 Co 2i 4 Co 2i 2.71 .
2 Co 2i 5 Co 2i 2.46 .
2 Co 2i 6 Co 2i 2.43 .
2 Co 2i 7 Co 2i 2.53 .
2 Co 2i 8 Co 2i 3.38 .
2 Co 2i 9 Co 1h 4.09 .
2 Co 2i 10 Co 1b 3.53 .
2 Co 2i 11 Co 2i 2.30 .
2 Co 2i 12 Co 2i 2.59 .
2 Co 2i 13 Co 2i 4.18 .
2 Co 2i 14 Co 2i 2.45 .
2 Co 2i 15 Zr 2i 2.90 .
2 Co 2i 16 Zr 2i 2.77 .
3 Co 2i 4 Co 2i 2.46 .
3 Co 2i 5 Co 2i 2.37 .
3 Co 2i 6 Co 2i 2.86 .
3 Co 2i 7 Co 2i 3.72 .
3 Co 2i 8 Co 2i 2.64 .
3 Co 2i 9 Co 1h 2.45 .
3 Co 2i 10 Co 1b 4.22 .
3 Co 2i 11 Co 2i 4.21 .
3 Co 2i 12 Co 2i 2.57 .
3 Co 2i 13 Co 2i 3.95 .
3 Co 2i 14 Co 2i 2.49 .
3 Co 2i 15 Zr 2i 2.80 .
3 Co 2i 16 Zr 2i 2.67 .
4 Co 2i 5 Co 2i 2.86 .
4 Co 2i 6 Co 2i 2.37 .
4 Co 2i 7 Co 2i 2.64 .
4 Co 2i 8 Co 2i 3.72 .
4 Co 2i 9 Co 1h 2.45 .
4 Co 2i 10 Co 1b 4.22 .
4 Co 2i 11 Co 2i 2.57 .
4 Co 2i 12 Co 2i 4.21 .
4 Co 2i 13 Co 2i 2.49 .
4 Co 2i 14 Co 2i 3.95 .
4 Co 2i 15 Zr 2i 2.67 .
4 Co 2i 16 Zr 2i 2.80 .
5 Co 2i 6 Co 2i 2.49 .
5 Co 2i 7 Co 2i 2.37 .
5 Co 2i 8 Co 2i 2.55 .
5 Co 2i 9 Co 1h 4.00 .
5 Co 2i 10 Co 1b 2.89 .
5 Co 2i 11 Co 2i 2.85 .
5 Co 2i 12 Co 2i 2.61 .
5 Co 2i 13 Co 2i 2.48 .
5 Co 2i 14 Co 2i 3.71 .
5 Co 2i 15 Zr 2i 2.74 .
5 Co 2i 16 Zr 2i 3.92 .
6 Co 2i 7 Co 2i 2.55 .
6 Co 2i 8 Co 2i 2.37 .
6 Co 2i 9 Co 1h 4.00 .
6 Co 2i 10 Co 1b 2.89 .
6 Co 2i 11 Co 2i 2.61 .
6 Co 2i 12 Co 2i 2.85 .
6 Co 2i 13 Co 2i 3.71 .
6 Co 2i 14 Co 2i 2.48 .
6 Co 2i 15 Zr 2i 3.92 .
6 Co 2i 16 Zr 2i 2.74 .
7 Co 2i 8 Co 2i 4.24 .
7 Co 2i 9 Co 1h 2.43 .
7 Co 2i 10 Co 1b 2.45 .
7 Co 2i 11 Co 2i 2.32 .
7 Co 2i 12 Co 2i 4.03 .
7 Co 2i 13 Co 2i 2.59 .
7 Co 2i 14 Co 2i 2.59 .
7 Co 2i 15 Zr 2i 2.63 .
7 Co 2i 16 Zr 2i 2.89 .
8 Co 2i 9 Co 1h 2.43 .
8 Co 2i 10 Co 1b 2.45 .
8 Co 2i 11 Co 2i 4.03 .
8 Co 2i 12 Co 2i 2.32 .
8 Co 2i 13 Co 2i 2.59 .
8 Co 2i 14 Co 2i 2.59 .
8 Co 2i 15 Zr 2i 2.89 .
8 Co 2i 16 Zr 2i 2.63 .
9 Co 1h 10 Co 1b 3.78 .
9 Co 1h 11 Co 2i 2.48 .
9 Co 1h 12 Co 2i 2.48 .
9 Co 1h 13 Co 2i 2.48 .
9 Co 1h 14 Co 2i 2.48 .
9 Co 1h 15 Zr 2i 2.87 .
9 Co 1h 16 Zr 2i 2.87 .
10 Co 1b 11 Co 2i 2.30 .
10 Co 1b 12 Co 2i 2.30 .
10 Co 1b 13 Co 2i 2.51 .
10 Co 1b 14 Co 2i 2.51 .
10 Co 1b 15 Zr 2i 2.62 .
10 Co 1b 16 Zr 2i 2.62 .
11 Co 2i 12 Co 2i 3.83 .
11 Co 2i 13 Co 2i 2.63 .
11 Co 2i 14 Co 2i 2.57 .
11 Co 2i 15 Zr 2i 3.03 .
11 Co 2i 16 Zr 2i 3.24 .
12 Co 2i 13 Co 2i 2.57 .
12 Co 2i 14 Co 2i 2.63 .
12 Co 2i 15 Zr 2i 3.24 .
12 Co 2i 16 Zr 2i 3.03 .
13 Co 2i 14 Co 2i 2.30 .
13 Co 2i 15 Zr 2i 2.77 .
13 Co 2i 16 Zr 2i 4.20 .
14 Co 2i 15 Zr 2i 4.20 .
14 Co 2i 16 Zr 2i 2.77 .
15 Zr 2i 16 Zr 2i 3.13 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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

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