Material:

Zr2Co10B

ID:

MMD-573

Explore database:

Compounds with the same formula: Zr2Co10B (4 entries found)
Compounds with the same elements: Zr-Co-B (50 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

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

Structure data:

Normalized formula

Zr2Co10B

The number of formula units per unit cell

1

The total number of atoms per unit cell

13

The number of inequivalent sites per unit cell

13

Structure search

AGA search

Lattice parameters:

a (Å)

8.0950

b (Å)

4.7350

c (Å)

4.7530

α (deg.)

60.179

β (deg.)

78.936

γ (deg.)

84.004

Volume (Å3)

155.111

Density (g/cm3)

8.378

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-190.0 meV/atom

Formation energy above hull

59.7 meV/atom

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Zr2Co10B

4 entries found

Compounds with the same elements: Zr-Co-B

50 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-B system

6 entries found

Binary compounds in Co-B system

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

10.68 μB/cell

Averaged magnetic moment

0.82 μB/atom

Magnetic polarization, Js = μ0Ms

0.80 T (= 636.6 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 B 1a 0.955380 0.383890 0.993720 -0.08 . .
2 Co 1a 0.760340 0.679270 0.071280 1.12 . .
3 Co 1a 0.502890 0.031650 0.993440 1.19 . .
4 Co 1a 0.249220 0.701930 0.242800 1.35 . .
5 Co 1a 0.496390 0.526080 0.996000 1.19 . .
6 Co 1a 0.504010 0.527230 0.498090 1.15 . .
7 Co 1a 0.004960 0.378340 0.394800 1.19 . .
8 Co 1a 0.218120 0.364910 0.922200 1.29 . .
9 Co 1a 0.008840 0.792870 0.568380 0.97 . .
10 Co 1a 0.006810 0.963300 0.983710 1.12 . .
11 Co 1a 0.763210 0.362210 0.766160 1.17 . .
12 Zr 1a 0.709940 0.024970 0.430200 -0.21 . .
13 Zr 1a 0.304170 0.032680 0.559420 -0.24 . .
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 B 1a 2 Co 1a 2.10 .
1 B 1a 3 Co 1a 4.18 .
1 B 1a 4 Co 1a 3.58 .
1 B 1a 5 Co 1a 3.71 .
1 B 1a 6 Co 1a 4.16 .
1 B 1a 7 Co 1a 2.01 .
1 B 1a 8 Co 1a 2.09 .
1 B 1a 9 Co 1a 1.99 .
1 B 1a 10 Co 1a 2.01 .
1 B 1a 11 Co 1a 2.10 .
1 B 1a 12 Zr 1a 2.60 .
1 B 1a 13 Zr 1a 3.87 .
2 Co 1a 3 Co 1a 2.49 .
2 Co 1a 4 Co 1a 4.06 .
2 Co 1a 5 Co 1a 2.47 .
2 Co 1a 6 Co 1a 2.49 .
2 Co 1a 7 Co 1a 2.59 .
2 Co 1a 8 Co 1a 3.92 .
2 Co 1a 9 Co 1a 2.67 .
2 Co 1a 10 Co 1a 2.38 .
2 Co 1a 11 Co 1a 2.55 .
2 Co 1a 12 Zr 1a 2.72 .
2 Co 1a 13 Zr 1a 4.52 .
3 Co 1a 4 Co 1a 2.44 .
3 Co 1a 5 Co 1a 2.34 .
3 Co 1a 6 Co 1a 2.36 .
3 Co 1a 7 Co 1a 4.43 .
3 Co 1a 8 Co 1a 2.63 .
3 Co 1a 9 Co 1a 4.29 .
3 Co 1a 10 Co 1a 4.05 .
3 Co 1a 11 Co 1a 2.49 .
3 Co 1a 12 Zr 1a 2.89 .
3 Co 1a 13 Zr 1a 2.85 .
4 Co 1a 5 Co 1a 2.41 .
4 Co 1a 6 Co 1a 2.45 .
4 Co 1a 7 Co 1a 2.40 .
4 Co 1a 8 Co 1a 2.73 .
4 Co 1a 9 Co 1a 2.39 .
4 Co 1a 10 Co 1a 2.41 .
4 Co 1a 11 Co 1a 4.22 .
4 Co 1a 12 Zr 1a 4.55 .
4 Co 1a 13 Zr 1a 2.77 .
5 Co 1a 6 Co 1a 2.35 .
5 Co 1a 7 Co 1a 4.03 .
5 Co 1a 8 Co 1a 2.59 .
5 Co 1a 9 Co 1a 4.27 .
5 Co 1a 10 Co 1a 4.27 .
5 Co 1a 11 Co 1a 2.46 .
5 Co 1a 12 Zr 1a 2.92 .
5 Co 1a 13 Zr 1a 2.83 .
6 Co 1a 7 Co 1a 4.02 .
6 Co 1a 8 Co 1a 2.66 .
6 Co 1a 9 Co 1a 4.08 .
6 Co 1a 10 Co 1a 4.44 .
6 Co 1a 11 Co 1a 2.52 .
6 Co 1a 12 Zr 1a 2.88 .
6 Co 1a 13 Zr 1a 2.85 .
7 Co 1a 8 Co 1a 2.58 .
7 Co 1a 9 Co 1a 2.47 .
7 Co 1a 10 Co 1a 2.47 .
7 Co 1a 11 Co 1a 2.35 .
7 Co 1a 12 Zr 1a 2.99 .
7 Co 1a 13 Zr 1a 2.79 .
8 Co 1a 9 Co 1a 2.61 .
8 Co 1a 10 Co 1a 2.56 .
8 Co 1a 11 Co 1a 3.90 .
8 Co 1a 12 Zr 1a 4.36 .
8 Co 1a 13 Zr 1a 2.82 .
9 Co 1a 10 Co 1a 2.47 .
9 Co 1a 11 Co 1a 2.69 .
9 Co 1a 12 Zr 1a 2.61 .
9 Co 1a 13 Zr 1a 2.74 .
10 Co 1a 11 Co 1a 2.57 .
10 Co 1a 12 Zr 1a 2.98 .
10 Co 1a 13 Zr 1a 2.76 .
11 Co 1a 12 Zr 1a 2.70 .
11 Co 1a 13 Zr 1a 4.52 .
12 Zr 1a 13 Zr 1a 3.22 .
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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