Material:

ZrCo7

ID:

MMD-498

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)

6.7960

b (Å)

6.2720

c (Å)

4.8100

α (deg.)

84.868

β (deg.)

75.350

γ (deg.)

100.354

Volume (Å3)

193.158

Density (g/cm3)

8.661

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-70.5 meV/atom

Formation energy above hull

72.5 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

19.26 μB/cell

Averaged magnetic moment

1.20 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 Zr 2i 0.702240 0.405390 0.937270 -0.26 . .
2 Zr 2i 0.297760 0.594610 0.062730 -0.26 . .
3 Co 2i 0.874480 0.515950 0.358340 1.40 . .
4 Co 2i 0.125520 0.484050 0.641660 1.40 . .
5 Co 1b 0.500000 0.000000 0.000000 1.54 . .
6 Co 2i 0.627640 0.154090 0.471820 1.57 . .
7 Co 2i 0.372360 0.845910 0.528180 1.57 . .
8 Co 2i 0.703070 0.790950 0.675560 1.32 . .
9 Co 2i 0.296930 0.209050 0.324440 1.32 . .
10 Co 2i 0.274930 0.165770 0.815770 1.63 . .
11 Co 2i 0.725070 0.834230 0.184230 1.63 . .
12 Co 2i 0.022690 0.795900 0.855860 1.54 . .
13 Co 2i 0.977310 0.204100 0.144140 1.54 . .
14 Co 2i 0.929250 0.127920 0.663310 1.57 . .
15 Co 2i 0.070750 0.872080 0.336690 1.57 . .
16 Co 1h 0.500000 0.500000 0.500000 1.48 . .
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 2i 2 Zr 2i 3.13 .
1 Zr 2i 3 Co 2i 2.67 .
1 Zr 2i 4 Co 2i 2.80 .
1 Zr 2i 5 Co 1b 2.62 .
1 Zr 2i 6 Co 2i 2.77 .
1 Zr 2i 7 Co 2i 4.19 .
1 Zr 2i 8 Co 2i 2.62 .
1 Zr 2i 9 Co 2i 2.89 .
1 Zr 2i 10 Co 2i 3.24 .
1 Zr 2i 11 Co 2i 3.03 .
1 Zr 2i 12 Co 2i 2.89 .
1 Zr 2i 13 Co 2i 2.76 .
1 Zr 2i 14 Co 2i 2.74 .
1 Zr 2i 15 Co 2i 3.92 .
1 Zr 2i 16 Co 1h 2.86 .
2 Zr 2i 3 Co 2i 2.80 .
2 Zr 2i 4 Co 2i 2.67 .
2 Zr 2i 5 Co 1b 2.62 .
2 Zr 2i 6 Co 2i 4.19 .
2 Zr 2i 7 Co 2i 2.77 .
2 Zr 2i 8 Co 2i 2.89 .
2 Zr 2i 9 Co 2i 2.62 .
2 Zr 2i 10 Co 2i 3.03 .
2 Zr 2i 11 Co 2i 3.24 .
2 Zr 2i 12 Co 2i 2.76 .
2 Zr 2i 13 Co 2i 2.89 .
2 Zr 2i 14 Co 2i 3.92 .
2 Zr 2i 15 Co 2i 2.74 .
2 Zr 2i 16 Co 1h 2.86 .
3 Co 2i 4 Co 2i 2.46 .
3 Co 2i 5 Co 1b 4.21 .
3 Co 2i 6 Co 2i 2.49 .
3 Co 2i 7 Co 2i 3.95 .
3 Co 2i 8 Co 2i 2.64 .
3 Co 2i 9 Co 2i 3.71 .
3 Co 2i 10 Co 2i 4.20 .
3 Co 2i 11 Co 2i 2.56 .
3 Co 2i 12 Co 2i 2.70 .
3 Co 2i 13 Co 2i 2.42 .
3 Co 2i 14 Co 2i 2.86 .
3 Co 2i 15 Co 2i 2.37 .
3 Co 2i 16 Co 1h 2.44 .
4 Co 2i 5 Co 1b 4.21 .
4 Co 2i 6 Co 2i 3.95 .
4 Co 2i 7 Co 2i 2.49 .
4 Co 2i 8 Co 2i 3.71 .
4 Co 2i 9 Co 2i 2.64 .
4 Co 2i 10 Co 2i 2.56 .
4 Co 2i 11 Co 2i 4.20 .
4 Co 2i 12 Co 2i 2.42 .
4 Co 2i 13 Co 2i 2.70 .
4 Co 2i 14 Co 2i 2.37 .
4 Co 2i 15 Co 2i 2.86 .
4 Co 2i 16 Co 1h 2.44 .
5 Co 1b 6 Co 2i 2.51 .
5 Co 1b 7 Co 2i 2.51 .
5 Co 1b 8 Co 2i 2.45 .
5 Co 1b 9 Co 2i 2.45 .
5 Co 1b 10 Co 2i 2.30 .
5 Co 1b 11 Co 2i 2.30 .
5 Co 1b 12 Co 2i 3.53 .
5 Co 1b 13 Co 2i 3.53 .
5 Co 1b 14 Co 2i 2.88 .
5 Co 1b 15 Co 2i 2.88 .
5 Co 1b 16 Co 1h 3.78 .
6 Co 2i 7 Co 2i 2.30 .
6 Co 2i 8 Co 2i 2.59 .
6 Co 2i 9 Co 2i 2.59 .
6 Co 2i 10 Co 2i 2.56 .
6 Co 2i 11 Co 2i 2.62 .
6 Co 2i 12 Co 2i 4.18 .
6 Co 2i 13 Co 2i 2.45 .
6 Co 2i 14 Co 2i 2.47 .
6 Co 2i 15 Co 2i 3.71 .
6 Co 2i 16 Co 1h 2.48 .
7 Co 2i 8 Co 2i 2.59 .
7 Co 2i 9 Co 2i 2.59 .
7 Co 2i 10 Co 2i 2.62 .
7 Co 2i 11 Co 2i 2.56 .
7 Co 2i 12 Co 2i 2.45 .
7 Co 2i 13 Co 2i 4.18 .
7 Co 2i 14 Co 2i 3.71 .
7 Co 2i 15 Co 2i 2.47 .
7 Co 2i 16 Co 1h 2.48 .
8 Co 2i 9 Co 2i 4.24 .
8 Co 2i 10 Co 2i 4.02 .
8 Co 2i 11 Co 2i 2.32 .
8 Co 2i 12 Co 2i 2.53 .
8 Co 2i 13 Co 2i 3.38 .
8 Co 2i 14 Co 2i 2.37 .
8 Co 2i 15 Co 2i 2.55 .
8 Co 2i 16 Co 1h 2.43 .
9 Co 2i 10 Co 2i 2.32 .
9 Co 2i 11 Co 2i 4.02 .
9 Co 2i 12 Co 2i 3.38 .
9 Co 2i 13 Co 2i 2.53 .
9 Co 2i 14 Co 2i 2.55 .
9 Co 2i 15 Co 2i 2.37 .
9 Co 2i 16 Co 1h 2.43 .
10 Co 2i 11 Co 2i 3.82 .
10 Co 2i 12 Co 2i 2.58 .
10 Co 2i 13 Co 2i 2.30 .
10 Co 2i 14 Co 2i 2.61 .
10 Co 2i 15 Co 2i 2.84 .
10 Co 2i 16 Co 1h 2.48 .
11 Co 2i 12 Co 2i 2.30 .
11 Co 2i 13 Co 2i 2.58 .
11 Co 2i 14 Co 2i 2.84 .
11 Co 2i 15 Co 2i 2.61 .
11 Co 2i 16 Co 1h 2.48 .
12 Co 2i 13 Co 2i 3.05 .
12 Co 2i 14 Co 2i 2.45 .
12 Co 2i 15 Co 2i 2.43 .
12 Co 2i 16 Co 1h 4.09 .
13 Co 2i 14 Co 2i 2.43 .
13 Co 2i 15 Co 2i 2.45 .
13 Co 2i 16 Co 1h 4.09 .
14 Co 2i 15 Co 2i 2.49 .
14 Co 2i 16 Co 1h 4.00 .
15 Co 2i 16 Co 1h 4.00 .
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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