Material:

Zr2Co15B

ID:

MMD-604

Explore database:

Compounds with the same formula: Zr2Co15B (3 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

monoclinic

Space group number

8

Hermann-Mauguin

Cm

Hall

C -2y

Point group

m

Structure data:

Normalized formula

Zr2Co15B

The number of formula units per unit cell

1

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

15

Structure search

AGA search

Lattice parameters:

a (Å)

8.6280

b (Å)

6.0454

c (Å)

4.6670

α (deg.)

112.658

β (deg.)

74.419

γ (deg.)

106.111

Volume (Å3)

212.200

Density (g/cm3)

8.430

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-123.3 meV/atom

Formation energy above hull

57.0 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2Co15B

3 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

19.58 μB/cell

Averaged magnetic moment

1.09 μB/atom

Magnetic polarization, Js = μ0Ms

1.08 T (= 859.4 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 0.434160 0.346300 0.206000 -0.08 . .
2 Co 2b 0.386440 0.647540 0.129230 1.35 . .
3 Co 2b 0.897630 0.374880 0.488740 1.59 . .
4 Co 1a 0.194390 0.328650 0.315490 1.08 . .
5 Co 1a 0.795220 0.763920 0.735300 1.45 . .
6 Co 1a 0.386650 0.648180 0.629490 1.35 . .
7 Co 1a 0.212900 0.877750 0.081660 1.49 . .
8 Co 2b 0.006190 0.039850 0.516930 1.51 . .
9 Co 2b 0.808430 0.211200 0.951290 1.54 . .
10 Co 1a 0.899060 0.653570 0.129600 1.55 . .
11 Co 1a 0.112520 0.436950 0.910420 1.59 . .
12 Co 1a 0.634980 0.429120 0.893950 1.21 . .
13 Co 2b 0.514700 0.024760 0.004680 0.82 . .
14 Co 2b 0.005670 0.039310 0.017250 1.51 . .
15 Co 1a 0.113460 0.717760 0.551900 1.61 . .
16 Co 1a 0.635180 0.427960 0.400740 1.21 . .
17 Zr 1a 0.672120 0.935140 0.381720 -0.26 . .
18 Zr 1a 0.341030 0.154100 0.656070 -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 2b 2.15 .
1 B 1a 3 Co 2b 4.48 .
1 B 1a 4 Co 1a 1.98 .
1 B 1a 5 Co 1a 4.14 .
1 B 1a 6 Co 1a 2.15 .
1 B 1a 7 Co 1a 2.89 .
1 B 1a 8 Co 2b 3.82 .
1 B 1a 9 Co 2b 3.34 .
1 B 1a 10 Co 1a 3.91 .
1 B 1a 11 Co 1a 3.66 .
1 B 1a 12 Co 1a 2.02 .
1 B 1a 13 Co 2b 2.03 .
1 B 1a 14 Co 2b 3.82 .
1 B 1a 15 Co 1a 3.68 .
1 B 1a 16 Co 1a 2.03 .
1 B 1a 17 Zr 1a 3.49 .
1 B 1a 18 Zr 1a 2.62 .
2 Co 2b 3 Co 2b 4.22 .
2 Co 2b 4 Co 1a 2.44 .
2 Co 2b 5 Co 1a 3.53 .
2 Co 2b 6 Co 1a 2.33 .
2 Co 2b 7 Co 1a 2.41 .
2 Co 2b 8 Co 2b 4.18 .
2 Co 2b 9 Co 2b 4.38 .
2 Co 2b 10 Co 1a 4.21 .
2 Co 2b 11 Co 1a 2.62 .
2 Co 2b 12 Co 1a 2.60 .
2 Co 2b 13 Co 2b 2.46 .
2 Co 2b 14 Co 2b 4.16 .
2 Co 2b 15 Co 1a 2.65 .
2 Co 2b 16 Co 1a 3.48 .
2 Co 2b 17 Zr 1a 2.84 .
2 Co 2b 18 Zr 1a 2.94 .
3 Co 2b 4 Co 1a 2.53 .
3 Co 2b 5 Co 1a 2.48 .
3 Co 2b 6 Co 1a 4.21 .
3 Co 2b 7 Co 1a 4.16 .
3 Co 2b 8 Co 2b 2.51 .
3 Co 2b 9 Co 2b 2.56 .
3 Co 2b 10 Co 1a 2.79 .
3 Co 2b 11 Co 1a 2.91 .
3 Co 2b 12 Co 1a 2.54 .
3 Co 2b 13 Co 2b 4.12 .
3 Co 2b 14 Co 2b 2.52 .
3 Co 2b 15 Co 1a 2.35 .
3 Co 2b 16 Co 1a 2.53 .
3 Co 2b 17 Zr 1a 2.78 .
3 Co 2b 18 Zr 1a 4.55 .
4 Co 1a 5 Co 1a 4.48 .
4 Co 1a 6 Co 1a 2.44 .
4 Co 1a 7 Co 1a 2.55 .
4 Co 1a 8 Co 2b 2.33 .
4 Co 1a 9 Co 2b 3.91 .
4 Co 1a 10 Co 1a 4.05 .
4 Co 1a 11 Co 1a 2.54 .
4 Co 1a 12 Co 1a 3.78 .
4 Co 1a 13 Co 2b 3.42 .
4 Co 1a 14 Co 2b 2.33 .
4 Co 1a 15 Co 1a 2.40 .
4 Co 1a 16 Co 1a 3.79 .
4 Co 1a 17 Zr 1a 4.46 .
4 Co 1a 18 Zr 1a 2.89 .
5 Co 1a 6 Co 1a 3.53 .
5 Co 1a 7 Co 1a 4.12 .
5 Co 1a 8 Co 2b 2.40 .
5 Co 1a 9 Co 2b 2.48 .
5 Co 1a 10 Co 1a 2.60 .
5 Co 1a 11 Co 1a 4.14 .
5 Co 1a 12 Co 1a 2.37 .
5 Co 1a 13 Co 2b 2.98 .
5 Co 1a 14 Co 2b 2.39 .
5 Co 1a 15 Co 1a 2.71 .
5 Co 1a 16 Co 1a 2.37 .
5 Co 1a 17 Zr 1a 2.79 .
5 Co 1a 18 Zr 1a 4.56 .
6 Co 1a 7 Co 1a 2.41 .
6 Co 1a 8 Co 2b 4.16 .
6 Co 1a 9 Co 2b 4.38 .
6 Co 1a 10 Co 1a 4.23 .
6 Co 1a 11 Co 1a 2.63 .
6 Co 1a 12 Co 1a 3.48 .
6 Co 1a 13 Co 2b 2.46 .
6 Co 1a 14 Co 2b 4.18 .
6 Co 1a 15 Co 1a 2.64 .
6 Co 1a 16 Co 1a 2.60 .
6 Co 1a 17 Zr 1a 2.84 .
6 Co 1a 18 Zr 1a 2.95 .
7 Co 1a 8 Co 2b 2.40 .
7 Co 1a 9 Co 2b 4.50 .
7 Co 1a 10 Co 1a 2.66 .
7 Co 1a 11 Co 1a 2.44 .
7 Co 1a 12 Co 1a 4.35 .
7 Co 1a 13 Co 2b 2.48 .
7 Co 1a 14 Co 2b 2.39 .
7 Co 1a 15 Co 1a 2.57 .
7 Co 1a 16 Co 1a 4.35 .
7 Co 1a 17 Zr 1a 4.43 .
7 Co 1a 18 Zr 1a 2.88 .
8 Co 2b 9 Co 2b 2.37 .
8 Co 2b 10 Co 1a 2.45 .
8 Co 2b 11 Co 1a 2.50 .
8 Co 2b 12 Co 1a 4.11 .
8 Co 2b 13 Co 2b 4.23 .
8 Co 2b 14 Co 2b 2.33 .
8 Co 2b 15 Co 1a 2.45 .
8 Co 2b 16 Co 1a 4.13 .
8 Co 2b 17 Zr 1a 2.96 .
8 Co 2b 18 Zr 1a 2.97 .
9 Co 2b 10 Co 1a 2.44 .
9 Co 2b 11 Co 1a 2.59 .
9 Co 2b 12 Co 1a 2.37 .
9 Co 2b 13 Co 2b 2.46 .
9 Co 2b 14 Co 2b 2.36 .
9 Co 2b 15 Co 1a 4.09 .
9 Co 2b 16 Co 1a 2.37 .
9 Co 2b 17 Zr 1a 2.90 .
9 Co 2b 18 Zr 1a 4.49 .
10 Co 1a 11 Co 1a 2.33 .
10 Co 1a 12 Co 1a 2.59 .
10 Co 1a 13 Co 2b 4.26 .
10 Co 1a 14 Co 2b 2.46 .
10 Co 1a 15 Co 1a 2.90 .
10 Co 1a 16 Co 1a 2.59 .
10 Co 1a 17 Zr 1a 2.68 .
10 Co 1a 18 Zr 1a 4.76 .
11 Co 1a 12 Co 1a 4.13 .
11 Co 1a 13 Co 2b 4.20 .
11 Co 1a 14 Co 2b 2.51 .
11 Co 1a 15 Co 1a 2.80 .
11 Co 1a 16 Co 1a 4.14 .
11 Co 1a 17 Zr 1a 4.75 .
11 Co 1a 18 Zr 1a 2.70 .
12 Co 1a 13 Co 2b 2.57 .
12 Co 1a 14 Co 2b 4.12 .
12 Co 1a 15 Co 1a 4.15 .
12 Co 1a 16 Co 1a 2.30 .
12 Co 1a 17 Zr 1a 3.02 .
12 Co 1a 18 Zr 1a 2.86 .
13 Co 2b 14 Co 2b 4.23 .
13 Co 2b 15 Co 1a 4.15 .
13 Co 2b 16 Co 1a 2.57 .
13 Co 2b 17 Zr 1a 2.77 .
13 Co 2b 18 Zr 1a 2.91 .
14 Co 2b 15 Co 1a 2.45 .
14 Co 2b 16 Co 1a 4.10 .
14 Co 2b 17 Zr 1a 2.96 .
14 Co 2b 18 Zr 1a 2.98 .
15 Co 1a 16 Co 1a 4.15 .
15 Co 1a 17 Zr 1a 4.56 .
15 Co 1a 18 Zr 1a 2.77 .
16 Co 1a 17 Zr 1a 3.03 .
16 Co 1a 18 Zr 1a 2.86 .
17 Zr 1a 18 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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