Material:

Zr2Co13B

ID:

MMD-581

Explore database:

Compounds with the same formula: Zr2Co13B (5 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

Zr2Co13B

The number of formula units per unit cell

1

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

16

Structure search

AGA search

Lattice parameters:

a (Å)

7.0990

b (Å)

6.1320

c (Å)

4.7140

α (deg.)

72.256

β (deg.)

84.046

γ (deg.)

101.362

Volume (Å3)

188.643

Density (g/cm3)

8.445

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-123.2 meV/atom

Formation energy above hull

79.7 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2Co13B

5 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

15.74 μB/cell

Averaged magnetic moment

0.98 μB/atom

Magnetic polarization, Js = μ0Ms

0.97 T (= 771.9 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 0.726200 0.892320 0.292800 -0.08 . .
2 Co 1a 0.133010 0.699650 0.947840 1.41 . .
3 Co 1a 0.114290 0.719930 0.449510 1.63 . .
4 Co 1a 0.645460 0.022790 0.879290 1.28 . .
5 Co 1a 0.562550 0.384520 0.718720 1.42 . .
6 Co 1a 0.461070 0.785310 0.567730 0.94 . .
7 Co 1a 0.221380 0.391860 0.782550 1.26 . .
8 Co 1a 0.326870 0.064590 0.124800 1.61 . .
9 Co 1a 0.627610 0.193600 0.300750 1.25 . .
10 Co 1a 0.792970 0.754390 0.714020 1.24 . .
11 Co 1a 0.879220 0.392200 0.861240 1.43 . .
12 Co 1a 0.815010 0.586660 0.287690 1.27 . .
13 Co 1a 0.309610 0.081570 0.622800 1.38 . .
14 Co 1a 0.984590 0.995590 0.000030 0.89 . .
15 Zr 1a 0.001280 0.217600 0.407520 -0.24 . .
16 Zr 1a 0.440470 0.558020 0.168850 -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 3.73 .
1 B 1a 3 Co 1a 3.22 .
1 B 1a 4 Co 1a 2.06 .
1 B 1a 5 Co 1a 3.06 .
1 B 1a 6 Co 1a 2.04 .
1 B 1a 7 Co 1a 4.13 .
1 B 1a 8 Co 1a 3.30 .
1 B 1a 9 Co 1a 2.11 .
1 B 1a 10 Co 1a 2.05 .
1 B 1a 11 Co 1a 3.02 .
1 B 1a 12 Co 1a 2.10 .
1 B 1a 13 Co 1a 3.74 .
1 B 1a 14 Co 1a 2.04 .
1 B 1a 15 Zr 1a 2.73 .
1 B 1a 16 Zr 1a 2.83 .
2 Co 1a 3 Co 1a 2.33 .
2 Co 1a 4 Co 1a 3.71 .
2 Co 1a 5 Co 1a 4.14 .
2 Co 1a 6 Co 1a 2.64 .
2 Co 1a 7 Co 1a 2.41 .
2 Co 1a 8 Co 1a 2.79 .
2 Co 1a 9 Co 1a 4.06 .
2 Co 1a 10 Co 1a 2.79 .
2 Co 1a 11 Co 1a 2.50 .
2 Co 1a 12 Co 1a 2.47 .
2 Co 1a 13 Co 1a 2.38 .
2 Co 1a 14 Co 1a 2.33 .
2 Co 1a 15 Zr 1a 2.98 .
2 Co 1a 16 Zr 1a 2.70 .
3 Co 1a 4 Co 1a 4.12 .
3 Co 1a 5 Co 1a 3.92 .
3 Co 1a 6 Co 1a 2.56 .
3 Co 1a 7 Co 1a 2.45 .
3 Co 1a 8 Co 1a 2.32 .
3 Co 1a 9 Co 1a 4.03 .
3 Co 1a 10 Co 1a 2.56 .
3 Co 1a 11 Co 1a 2.49 .
3 Co 1a 12 Co 1a 2.41 .
3 Co 1a 13 Co 1a 2.76 .
3 Co 1a 14 Co 1a 2.65 .
3 Co 1a 15 Zr 1a 3.10 .
3 Co 1a 16 Zr 1a 3.03 .
4 Co 1a 5 Co 1a 2.33 .
4 Co 1a 6 Co 1a 2.63 .
4 Co 1a 7 Co 1a 4.09 .
4 Co 1a 8 Co 1a 2.53 .
4 Co 1a 9 Co 1a 2.52 .
4 Co 1a 10 Co 1a 2.39 .
4 Co 1a 11 Co 1a 2.50 .
4 Co 1a 12 Co 1a 3.30 .
4 Co 1a 13 Co 1a 2.82 .
4 Co 1a 14 Co 1a 2.56 .
4 Co 1a 15 Zr 1a 2.96 .
4 Co 1a 16 Zr 1a 2.77 .
5 Co 1a 6 Co 1a 2.61 .
5 Co 1a 7 Co 1a 2.42 .
5 Co 1a 8 Co 1a 2.46 .
5 Co 1a 9 Co 1a 2.63 .
5 Co 1a 10 Co 1a 2.51 .
5 Co 1a 11 Co 1a 2.41 .
5 Co 1a 12 Co 1a 2.39 .
5 Co 1a 13 Co 1a 2.50 .
5 Co 1a 14 Co 1a 4.17 .
5 Co 1a 15 Zr 1a 3.76 .
5 Co 1a 16 Zr 1a 2.78 .
6 Co 1a 7 Co 1a 2.51 .
6 Co 1a 8 Co 1a 2.66 .
6 Co 1a 9 Co 1a 2.42 .
6 Co 1a 10 Co 1a 2.55 .
6 Co 1a 11 Co 1a 4.20 .
6 Co 1a 12 Co 1a 3.32 .
6 Co 1a 13 Co 1a 2.35 .
6 Co 1a 14 Co 1a 4.07 .
6 Co 1a 15 Zr 1a 4.06 .
6 Co 1a 16 Zr 1a 2.66 .
7 Co 1a 8 Co 1a 2.46 .
7 Co 1a 9 Co 1a 4.08 .
7 Co 1a 10 Co 1a 4.09 .
7 Co 1a 11 Co 1a 2.42 .
7 Co 1a 12 Co 1a 4.03 .
7 Co 1a 13 Co 1a 2.41 .
7 Co 1a 14 Co 1a 2.51 .
7 Co 1a 15 Zr 1a 2.79 .
7 Co 1a 16 Zr 1a 2.80 .
8 Co 1a 9 Co 1a 2.44 .
8 Co 1a 10 Co 1a 4.18 .
8 Co 1a 11 Co 1a 3.91 .
8 Co 1a 12 Co 1a 4.03 .
8 Co 1a 13 Co 1a 2.35 .
8 Co 1a 14 Co 1a 2.54 .
8 Co 1a 15 Zr 1a 3.00 .
8 Co 1a 16 Zr 1a 3.05 .
9 Co 1a 10 Co 1a 3.31 .
9 Co 1a 11 Co 1a 2.41 .
9 Co 1a 12 Co 1a 2.49 .
9 Co 1a 13 Co 1a 2.43 .
9 Co 1a 14 Co 1a 3.38 .
9 Co 1a 15 Zr 1a 2.73 .
9 Co 1a 16 Zr 1a 2.76 .
10 Co 1a 11 Co 1a 2.34 .
10 Co 1a 12 Co 1a 2.53 .
10 Co 1a 13 Co 1a 3.73 .
10 Co 1a 14 Co 1a 2.58 .
10 Co 1a 15 Zr 1a 2.78 .
10 Co 1a 16 Zr 1a 2.90 .
11 Co 1a 12 Co 1a 2.68 .
11 Co 1a 13 Co 1a 4.14 .
11 Co 1a 14 Co 1a 2.60 .
11 Co 1a 15 Zr 1a 2.77 .
11 Co 1a 16 Zr 1a 3.75 .
12 Co 1a 13 Co 1a 4.05 .
12 Co 1a 14 Co 1a 2.44 .
12 Co 1a 15 Zr 1a 2.78 .
12 Co 1a 16 Zr 1a 2.76 .
13 Co 1a 14 Co 1a 2.62 .
13 Co 1a 15 Zr 1a 2.68 .
13 Co 1a 16 Zr 1a 2.95 .
14 Co 1a 15 Zr 1a 2.67 .
14 Co 1a 16 Zr 1a 4.09 .
15 Zr 1a 16 Zr 1a 3.26 .
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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