Material:

Zr2Co11B

ID:

MMD-575

Explore database:

Compounds with the same formula: Zr2Co11B (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

Zr2Co11B

The number of formula units per unit cell

1

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

14

Structure search

AGA search

Lattice parameters:

a (Å)

8.3870

b (Å)

4.9035

c (Å)

4.6340

α (deg.)

117.094

β (deg.)

90.609

γ (deg.)

96.267

Volume (Å3)

168.257

Density (g/cm3)

8.305

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-149.4 meV/atom

Formation energy above hull

82.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2Co11B

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

12.58 μB/cell

Averaged magnetic moment

0.90 μB/atom

Magnetic polarization, Js = μ0Ms

0.87 T (= 692.3 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 0.642970 0.423170 0.404330 -0.07 . .
2 Co 1a 0.488340 0.104770 0.045680 1.35 . .
3 Co 1a 0.998580 0.995170 0.485330 1.35 . .
4 Co 1a 0.734500 0.844490 0.660610 1.05 . .
5 Co 1a 0.238780 0.184590 0.336750 1.31 . .
6 Co 1a 0.761360 0.075980 0.272500 0.96 . .
7 Co 1a 0.502020 0.132940 0.565890 1.45 . .
8 Co 1a 0.240000 0.939430 0.706750 1.31 . .
9 Co 1a 0.008140 0.505670 0.487490 1.00 . .
10 Co 1a 0.553670 0.642860 0.086920 1.19 . .
11 Co 1a 0.444070 0.615920 0.560640 1.25 . .
12 Co 1a 0.000440 0.998550 0.984150 1.29 . .
13 Zr 1a 0.824470 0.456760 0.955440 -0.19 . .
14 Zr 1a 0.228590 0.557790 0.021880 -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 2.01 .
1 B 1a 3 Co 1a 3.75 .
1 B 1a 4 Co 1a 1.92 .
1 B 1a 5 Co 1a 3.43 .
1 B 1a 6 Co 1a 1.92 .
1 B 1a 7 Co 1a 2.15 .
1 B 1a 8 Co 1a 4.30 .
1 B 1a 9 Co 1a 3.04 .
1 B 1a 10 Co 1a 2.34 .
1 B 1a 11 Co 1a 1.99 .
1 B 1a 12 Co 1a 3.86 .
1 B 1a 13 Zr 1a 2.65 .
1 B 1a 14 Zr 1a 4.13 .
2 Co 1a 3 Co 1a 4.68 .
2 Co 1a 4 Co 1a 2.77 .
2 Co 1a 5 Co 1a 2.47 .
2 Co 1a 6 Co 1a 2.55 .
2 Co 1a 7 Co 1a 2.29 .
2 Co 1a 8 Co 1a 2.42 .
2 Co 1a 9 Co 1a 4.62 .
2 Co 1a 10 Co 1a 2.48 .
2 Co 1a 11 Co 1a 2.41 .
2 Co 1a 12 Co 1a 4.06 .
2 Co 1a 13 Zr 1a 3.27 .
2 Co 1a 14 Zr 1a 3.23 .
3 Co 1a 4 Co 1a 2.52 .
3 Co 1a 5 Co 1a 2.37 .
3 Co 1a 6 Co 1a 2.36 .
3 Co 1a 7 Co 1a 4.19 .
3 Co 1a 8 Co 1a 2.36 .
3 Co 1a 9 Co 1a 2.41 .
3 Co 1a 10 Co 1a 3.98 .
3 Co 1a 11 Co 1a 4.43 .
3 Co 1a 12 Co 1a 2.30 .
3 Co 1a 13 Zr 1a 2.88 .
3 Co 1a 14 Zr 1a 3.12 .
4 Co 1a 5 Co 1a 4.75 .
4 Co 1a 6 Co 1a 2.53 .
4 Co 1a 7 Co 1a 2.67 .
4 Co 1a 8 Co 1a 4.21 .
4 Co 1a 9 Co 1a 2.89 .
4 Co 1a 10 Co 1a 2.75 .
4 Co 1a 11 Co 1a 2.51 .
4 Co 1a 12 Co 1a 2.51 .
4 Co 1a 13 Zr 1a 2.68 .
4 Co 1a 14 Zr 1a 4.84 .
5 Co 1a 6 Co 1a 3.97 .
5 Co 1a 7 Co 1a 2.53 .
5 Co 1a 8 Co 1a 2.50 .
5 Co 1a 9 Co 1a 2.53 .
5 Co 1a 10 Co 1a 3.76 .
5 Co 1a 11 Co 1a 2.38 .
5 Co 1a 12 Co 1a 2.38 .
5 Co 1a 13 Zr 1a 4.40 .
5 Co 1a 14 Zr 1a 2.73 .
6 Co 1a 7 Co 1a 2.55 .
6 Co 1a 8 Co 1a 4.72 .
6 Co 1a 9 Co 1a 2.61 .
6 Co 1a 10 Co 1a 2.40 .
6 Co 1a 11 Co 1a 3.78 .
6 Co 1a 12 Co 1a 2.39 .
6 Co 1a 13 Zr 1a 2.82 .
6 Co 1a 14 Zr 1a 4.74 .
7 Co 1a 8 Co 1a 2.51 .
7 Co 1a 9 Co 1a 4.52 .
7 Co 1a 10 Co 1a 2.51 .
7 Co 1a 11 Co 1a 2.48 .
7 Co 1a 12 Co 1a 4.76 .
7 Co 1a 13 Zr 1a 3.07 .
7 Co 1a 14 Zr 1a 3.35 .
8 Co 1a 9 Co 1a 2.53 .
8 Co 1a 10 Co 1a 3.78 .
8 Co 1a 11 Co 1a 2.35 .
8 Co 1a 12 Co 1a 2.37 .
8 Co 1a 13 Zr 1a 4.39 .
8 Co 1a 14 Zr 1a 2.71 .
9 Co 1a 10 Co 1a 4.47 .
9 Co 1a 11 Co 1a 3.63 .
9 Co 1a 12 Co 1a 2.47 .
9 Co 1a 13 Zr 1a 2.76 .
9 Co 1a 14 Zr 1a 2.94 .
10 Co 1a 11 Co 1a 2.44 .
10 Co 1a 12 Co 1a 4.08 .
10 Co 1a 13 Zr 1a 2.52 .
10 Co 1a 14 Zr 1a 2.71 .
11 Co 1a 12 Co 1a 4.42 .
11 Co 1a 13 Zr 1a 3.98 .
11 Co 1a 14 Zr 1a 2.91 .
12 Co 1a 13 Zr 1a 2.84 .
12 Co 1a 14 Zr 1a 3.10 .
13 Zr 1a 14 Zr 1a 3.36 .
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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