Material:

Zr2Co14B

ID:

MMD-602

Explore database:

Compounds with the same formula: Zr2Co14B (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

Zr2Co14B

The number of formula units per unit cell

1

The total number of atoms per unit cell

17

The number of inequivalent sites per unit cell

17

Structure search

AGA search

Lattice parameters:

a (Å)

10.3140

b (Å)

4.7456

c (Å)

4.7440

α (deg.)

118.991

β (deg.)

83.684

γ (deg.)

95.921

Volume (Å3)

201.541

Density (g/cm3)

8.390

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-107.6 meV/atom

Formation energy above hull

83.3 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2Co14B

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

18.20 μB/cell

Averaged magnetic moment

1.07 μB/atom

Magnetic polarization, Js = μ0Ms

1.05 T (= 835.6 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 0.353950 0.059810 0.796780 -0.07 . .
2 Co 1a 0.018960 0.510560 0.994580 1.50 . .
3 Co 1a 0.001780 0.516060 0.489840 1.52 . .
4 Co 1a 0.209370 0.729730 0.807100 1.21 . .
5 Co 1a 0.793810 0.608670 0.208310 1.64 . .
6 Co 1a 0.401740 0.069500 0.195890 0.84 . .
7 Co 1a 0.787780 0.616500 0.724910 1.57 . .
8 Co 1a 0.397760 0.662460 0.381040 1.12 . .
9 Co 1a 0.399710 0.476100 0.787350 1.12 . .
10 Co 1a 0.999760 0.000340 0.015720 1.57 . .
11 Co 1a 0.589560 0.434400 0.419290 1.34 . .
12 Co 1a 0.884710 0.081380 0.634330 1.69 . .
13 Co 1a 0.589490 0.748220 0.087610 1.33 . .
14 Co 1a 0.209090 0.349710 0.120980 1.22 . .
15 Co 1a 0.782970 0.121580 0.210630 1.58 . .
16 Zr 1a 0.609370 0.092180 0.746930 -0.22 . .
17 Zr 1a 0.163120 0.037480 0.479660 -0.21 . .
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 4.03 .
1 B 1a 3 Co 1a 4.19 .
1 B 1a 4 Co 1a 2.06 .
1 B 1a 5 Co 1a 5.08 .
1 B 1a 6 Co 1a 1.99 .
1 B 1a 7 Co 1a 5.02 .
1 B 1a 8 Co 1a 2.01 .
1 B 1a 9 Co 1a 2.00 .
1 B 1a 10 Co 1a 3.71 .
1 B 1a 11 Co 1a 3.65 .
1 B 1a 12 Co 1a 5.00 .
1 B 1a 13 Co 1a 3.63 .
1 B 1a 14 Co 1a 2.09 .
1 B 1a 15 Co 1a 4.96 .
1 B 1a 16 Zr 1a 2.61 .
1 B 1a 17 Zr 1a 2.57 .
2 Co 1a 3 Co 1a 2.32 .
2 Co 1a 4 Co 1a 2.41 .
2 Co 1a 5 Co 1a 2.43 .
2 Co 1a 6 Co 1a 4.44 .
2 Co 1a 7 Co 1a 3.02 .
2 Co 1a 8 Co 1a 4.34 .
2 Co 1a 9 Co 1a 3.94 .
2 Co 1a 10 Co 1a 2.31 .
2 Co 1a 11 Co 1a 4.71 .
2 Co 1a 12 Co 1a 2.36 .
2 Co 1a 13 Co 1a 4.60 .
2 Co 1a 14 Co 1a 2.41 .
2 Co 1a 15 Co 1a 3.28 .
2 Co 1a 16 Zr 1a 4.50 .
2 Co 1a 17 Zr 1a 2.79 .
3 Co 1a 4 Co 1a 2.58 .
3 Co 1a 5 Co 1a 2.82 .
3 Co 1a 6 Co 1a 4.60 .
3 Co 1a 7 Co 1a 2.35 .
3 Co 1a 8 Co 1a 4.09 .
3 Co 1a 9 Co 1a 4.54 .
3 Co 1a 10 Co 1a 2.39 .
3 Co 1a 11 Co 1a 4.26 .
3 Co 1a 12 Co 1a 2.62 .
3 Co 1a 13 Co 1a 4.76 .
3 Co 1a 14 Co 1a 2.54 .
3 Co 1a 15 Co 1a 2.78 .
3 Co 1a 16 Zr 1a 4.64 .
3 Co 1a 17 Zr 1a 2.85 .
4 Co 1a 5 Co 1a 4.59 .
4 Co 1a 6 Co 1a 2.68 .
4 Co 1a 7 Co 1a 4.36 .
4 Co 1a 8 Co 1a 2.57 .
4 Co 1a 9 Co 1a 2.38 .
4 Co 1a 10 Co 1a 2.48 .
4 Co 1a 11 Co 1a 4.22 .
4 Co 1a 12 Co 1a 4.17 .
4 Co 1a 13 Co 1a 4.26 .
4 Co 1a 14 Co 1a 2.57 .
4 Co 1a 15 Co 1a 4.78 .
4 Co 1a 16 Zr 1a 4.34 .
4 Co 1a 17 Zr 1a 2.70 .
5 Co 1a 6 Co 1a 4.55 .
5 Co 1a 7 Co 1a 2.32 .
5 Co 1a 8 Co 1a 4.09 .
5 Co 1a 9 Co 1a 4.58 .
5 Co 1a 10 Co 1a 3.03 .
5 Co 1a 11 Co 1a 2.47 .
5 Co 1a 12 Co 1a 2.36 .
5 Co 1a 13 Co 1a 2.48 .
5 Co 1a 14 Co 1a 4.50 .
5 Co 1a 15 Co 1a 2.31 .
5 Co 1a 16 Zr 1a 3.03 .
5 Co 1a 17 Zr 1a 4.15 .
6 Co 1a 7 Co 1a 4.54 .
6 Co 1a 8 Co 1a 2.47 .
6 Co 1a 9 Co 1a 2.52 .
6 Co 1a 10 Co 1a 4.27 .
6 Co 1a 11 Co 1a 2.42 .
6 Co 1a 12 Co 1a 5.39 .
6 Co 1a 13 Co 1a 2.44 .
6 Co 1a 14 Co 1a 2.65 .
6 Co 1a 15 Co 1a 3.92 .
6 Co 1a 16 Zr 1a 2.88 .
6 Co 1a 17 Zr 1a 2.70 .
7 Co 1a 8 Co 1a 4.57 .
7 Co 1a 9 Co 1a 3.99 .
7 Co 1a 10 Co 1a 2.72 .
7 Co 1a 11 Co 1a 2.47 .
7 Co 1a 12 Co 1a 2.53 .
7 Co 1a 13 Co 1a 2.45 .
7 Co 1a 14 Co 1a 4.86 .
7 Co 1a 15 Co 1a 2.39 .
7 Co 1a 16 Zr 1a 2.98 .
7 Co 1a 17 Zr 1a 4.47 .
8 Co 1a 9 Co 1a 2.48 .
8 Co 1a 10 Co 1a 4.74 .
8 Co 1a 11 Co 1a 2.41 .
8 Co 1a 12 Co 1a 5.25 .
8 Co 1a 13 Co 1a 2.41 .
8 Co 1a 14 Co 1a 2.38 .
8 Co 1a 15 Co 1a 4.52 .
8 Co 1a 16 Zr 1a 2.90 .
8 Co 1a 17 Zr 1a 3.01 .
9 Co 1a 10 Co 1a 4.77 .
9 Co 1a 11 Co 1a 2.43 .
9 Co 1a 12 Co 1a 5.37 .
9 Co 1a 13 Co 1a 2.42 .
9 Co 1a 14 Co 1a 2.59 .
9 Co 1a 15 Co 1a 4.52 .
9 Co 1a 16 Zr 1a 2.90 .
9 Co 1a 17 Zr 1a 3.03 .
10 Co 1a 11 Co 1a 4.69 .
10 Co 1a 12 Co 1a 2.46 .
10 Co 1a 13 Co 1a 4.30 .
10 Co 1a 14 Co 1a 2.52 .
10 Co 1a 15 Co 1a 2.34 .
10 Co 1a 16 Zr 1a 4.48 .
10 Co 1a 17 Zr 1a 2.84 .
11 Co 1a 12 Co 1a 3.93 .
11 Co 1a 13 Co 1a 2.64 .
11 Co 1a 14 Co 1a 4.23 .
11 Co 1a 15 Co 1a 2.43 .
11 Co 1a 16 Zr 1a 2.73 .
11 Co 1a 17 Zr 1a 4.64 .
12 Co 1a 13 Co 1a 3.91 .
12 Co 1a 14 Co 1a 4.01 .
12 Co 1a 15 Co 1a 2.46 .
12 Co 1a 16 Zr 1a 2.83 .
12 Co 1a 17 Zr 1a 2.89 .
13 Co 1a 14 Co 1a 4.20 .
13 Co 1a 15 Co 1a 2.45 .
13 Co 1a 16 Zr 1a 2.74 .
13 Co 1a 17 Zr 1a 4.65 .
14 Co 1a 15 Co 1a 4.44 .
14 Co 1a 16 Zr 1a 4.36 .
14 Co 1a 17 Zr 1a 2.73 .
15 Co 1a 16 Zr 1a 2.93 .
15 Co 1a 17 Zr 1a 4.37 .
16 Zr 1a 17 Zr 1a 4.86 .
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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