Material:

Zr2Co13B

ID:

MMD-580

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)

7.1060

b (Å)

6.1430

c (Å)

4.7130

α (deg.)

71.808

β (deg.)

84.084

γ (deg.)

100.950

Volume (Å3)

188.961

Density (g/cm3)

8.431

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-123.6 meV/atom

Formation energy above hull

79.2 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

15.80 μB/cell

Averaged magnetic moment

0.99 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 0.138810 0.487780 0.598880 -0.08 . .
2 Co 1a 0.071420 0.630180 0.176860 1.26 . .
3 Co 1a 0.538530 0.322910 0.757680 1.62 . .
4 Co 1a 0.986470 0.994300 0.030970 1.42 . .
5 Co 1a 0.404010 0.599880 0.318500 0.94 . .
6 Co 1a 0.879940 0.387010 0.891020 0.89 . .
7 Co 1a 0.304480 0.999630 0.166800 1.43 . .
8 Co 1a 0.219350 0.362860 0.010840 1.26 . .
9 Co 1a 0.238780 0.185750 0.590380 1.27 . .
10 Co 1a 0.555630 0.304860 0.257640 1.41 . .
11 Co 1a 0.644300 0.994260 0.103100 1.27 . .
12 Co 1a 0.051600 0.796160 0.602770 1.29 . .
13 Co 1a 0.753680 0.666310 0.438270 1.63 . .
14 Co 1a 0.735720 0.690950 0.936610 1.38 . .
15 Zr 1a 0.428540 0.822120 0.718390 -0.24 . .
16 Zr 1a 0.864330 0.167070 0.483880 -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 2.05 .
1 B 1a 3 Co 1a 3.27 .
1 B 1a 4 Co 1a 2.99 .
1 B 1a 5 Co 1a 2.05 .
1 B 1a 6 Co 1a 2.04 .
1 B 1a 7 Co 1a 3.09 .
1 B 1a 8 Co 1a 2.04 .
1 B 1a 9 Co 1a 2.12 .
1 B 1a 10 Co 1a 3.75 .
1 B 1a 11 Co 1a 4.11 .
1 B 1a 12 Co 1a 2.11 .
1 B 1a 13 Co 1a 3.21 .
1 B 1a 14 Co 1a 3.74 .
1 B 1a 15 Zr 1a 2.85 .
1 B 1a 16 Zr 1a 2.72 .
2 Co 1a 3 Co 1a 4.16 .
2 Co 1a 4 Co 1a 2.34 .
2 Co 1a 5 Co 1a 2.55 .
2 Co 1a 6 Co 1a 2.60 .
2 Co 1a 7 Co 1a 2.53 .
2 Co 1a 8 Co 1a 2.39 .
2 Co 1a 9 Co 1a 3.32 .
2 Co 1a 10 Co 1a 3.75 .
2 Co 1a 11 Co 1a 4.08 .
2 Co 1a 12 Co 1a 2.52 .
2 Co 1a 13 Co 1a 2.54 .
2 Co 1a 14 Co 1a 2.78 .
2 Co 1a 15 Zr 1a 2.94 .
2 Co 1a 16 Zr 1a 2.78 .
3 Co 1a 4 Co 1a 3.93 .
3 Co 1a 5 Co 1a 2.63 .
3 Co 1a 6 Co 1a 2.56 .
3 Co 1a 7 Co 1a 2.47 .
3 Co 1a 8 Co 1a 2.54 .
3 Co 1a 9 Co 1a 2.44 .
3 Co 1a 10 Co 1a 2.34 .
3 Co 1a 11 Co 1a 2.46 .
3 Co 1a 12 Co 1a 4.05 .
3 Co 1a 13 Co 1a 2.32 .
3 Co 1a 14 Co 1a 2.83 .
3 Co 1a 15 Zr 1a 3.10 .
3 Co 1a 16 Zr 1a 2.99 .
4 Co 1a 5 Co 1a 4.22 .
4 Co 1a 6 Co 1a 2.58 .
4 Co 1a 7 Co 1a 2.41 .
4 Co 1a 8 Co 1a 2.51 .
4 Co 1a 9 Co 1a 2.41 .
4 Co 1a 10 Co 1a 4.12 .
4 Co 1a 11 Co 1a 2.42 .
4 Co 1a 12 Co 1a 2.71 .
4 Co 1a 13 Co 1a 2.48 .
4 Co 1a 14 Co 1a 2.50 .
4 Co 1a 15 Zr 1a 3.80 .
4 Co 1a 16 Zr 1a 2.76 .
5 Co 1a 6 Co 1a 4.09 .
5 Co 1a 7 Co 1a 2.59 .
5 Co 1a 8 Co 1a 2.63 .
5 Co 1a 9 Co 1a 2.45 .
5 Co 1a 10 Co 1a 2.35 .
5 Co 1a 11 Co 1a 2.52 .
5 Co 1a 12 Co 1a 3.31 .
5 Co 1a 13 Co 1a 2.59 .
5 Co 1a 14 Co 1a 2.67 .
5 Co 1a 15 Zr 1a 2.65 .
5 Co 1a 16 Zr 1a 4.07 .
6 Co 1a 7 Co 1a 4.17 .
6 Co 1a 8 Co 1a 2.55 .
6 Co 1a 9 Co 1a 3.40 .
6 Co 1a 10 Co 1a 2.60 .
6 Co 1a 11 Co 1a 2.50 .
6 Co 1a 12 Co 1a 2.45 .
6 Co 1a 13 Co 1a 2.64 .
6 Co 1a 14 Co 1a 2.35 .
6 Co 1a 15 Zr 1a 4.13 .
6 Co 1a 16 Zr 1a 2.67 .
7 Co 1a 8 Co 1a 2.34 .
7 Co 1a 9 Co 1a 2.64 .
7 Co 1a 10 Co 1a 2.50 .
7 Co 1a 11 Co 1a 2.41 .
7 Co 1a 12 Co 1a 2.41 .
7 Co 1a 13 Co 1a 3.93 .
7 Co 1a 14 Co 1a 4.12 .
7 Co 1a 15 Zr 1a 2.79 .
7 Co 1a 16 Zr 1a 3.78 .
8 Co 1a 9 Co 1a 2.54 .
8 Co 1a 10 Co 1a 2.80 .
8 Co 1a 11 Co 1a 4.09 .
8 Co 1a 12 Co 1a 3.27 .
8 Co 1a 13 Co 1a 4.15 .
8 Co 1a 14 Co 1a 3.76 .
8 Co 1a 15 Zr 1a 2.76 .
8 Co 1a 16 Zr 1a 2.97 .
9 Co 1a 10 Co 1a 2.45 .
9 Co 1a 11 Co 1a 4.06 .
9 Co 1a 12 Co 1a 2.49 .
9 Co 1a 13 Co 1a 4.08 .
9 Co 1a 14 Co 1a 4.03 .
9 Co 1a 15 Zr 1a 2.76 .
9 Co 1a 16 Zr 1a 2.75 .
10 Co 1a 11 Co 1a 2.41 .
10 Co 1a 12 Co 1a 4.08 .
10 Co 1a 13 Co 1a 2.81 .
10 Co 1a 14 Co 1a 2.40 .
10 Co 1a 15 Zr 1a 2.98 .
10 Co 1a 16 Zr 1a 2.70 .
11 Co 1a 12 Co 1a 4.04 .
11 Co 1a 13 Co 1a 2.45 .
11 Co 1a 14 Co 1a 2.40 .
11 Co 1a 15 Zr 1a 2.81 .
11 Co 1a 16 Zr 1a 2.82 .
12 Co 1a 13 Co 1a 2.41 .
12 Co 1a 14 Co 1a 2.45 .
12 Co 1a 15 Zr 1a 2.77 .
12 Co 1a 16 Zr 1a 2.79 .
13 Co 1a 14 Co 1a 2.34 .
13 Co 1a 15 Zr 1a 3.00 .
13 Co 1a 16 Zr 1a 3.11 .
14 Co 1a 15 Zr 1a 2.66 .
14 Co 1a 16 Zr 1a 2.94 .
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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