Material:

Zr2Co13B

ID:

MMD-579

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

2

Hermann-Mauguin

P-1

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

9

Structure search

AGA search

Lattice parameters:

a (Å)

7.1150

b (Å)

6.1310

c (Å)

4.7040

α (deg.)

72.119

β (deg.)

84.307

γ (deg.)

101.406

Volume (Å3)

188.596

Density (g/cm3)

8.447

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-124.5 meV/atom

Formation energy above hull

78.4 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

15.73 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 1f 0.500000 0.000000 0.500000 -0.08 . .
2 Co 2i 0.892000 0.829280 0.662720 1.63 . .
3 Co 2i 0.108000 0.170720 0.337280 1.63 . .
4 Co 2i 0.572810 0.864460 0.919400 1.25 . .
5 Co 2i 0.427190 0.135540 0.080600 1.25 . .
6 Co 2i 0.911250 0.806320 0.163830 1.39 . .
7 Co 2i 0.088750 0.193680 0.836170 1.39 . .
8 Co 1c 0.000000 0.500000 0.000000 1.28 . .
9 Co 2i 0.659570 0.502330 0.067070 1.42 . .
10 Co 2i 0.340430 0.497670 0.932930 1.42 . .
11 Co 2i 0.239250 0.895170 0.788820 0.91 . .
12 Co 2i 0.760750 0.104830 0.211180 0.91 . .
13 Co 2i 0.593830 0.694420 0.494490 1.27 . .
14 Co 2i 0.406170 0.305580 0.505510 1.27 . .
15 Zr 2i 0.780780 0.326270 0.615810 -0.24 . .
16 Zr 2i 0.219220 0.673730 0.384190 -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 1f 2 Co 2i 3.25 .
1 B 1f 3 Co 2i 3.25 .
1 B 1f 4 Co 2i 2.05 .
1 B 1f 5 Co 2i 2.05 .
1 B 1f 6 Co 2i 3.75 .
1 B 1f 7 Co 2i 3.75 .
1 B 1f 8 Co 1c 4.15 .
1 B 1f 9 Co 2i 3.04 .
1 B 1f 10 Co 2i 3.04 .
1 B 1f 11 Co 2i 2.05 .
1 B 1f 12 Co 2i 2.05 .
1 B 1f 13 Co 2i 2.12 .
1 B 1f 14 Co 2i 2.12 .
1 B 1f 15 Zr 2i 2.76 .
1 B 1f 16 Zr 2i 2.76 .
2 Co 2i 3 Co 2i 2.32 .
2 Co 2i 4 Co 2i 2.54 .
2 Co 2i 5 Co 2i 4.18 .
2 Co 2i 6 Co 2i 2.34 .
2 Co 2i 7 Co 2i 2.78 .
2 Co 2i 8 Co 1c 2.46 .
2 Co 2i 9 Co 2i 2.47 .
2 Co 2i 10 Co 2i 3.93 .
2 Co 2i 11 Co 2i 2.58 .
2 Co 2i 12 Co 2i 2.66 .
2 Co 2i 13 Co 2i 2.42 .
2 Co 2i 14 Co 2i 4.05 .
2 Co 2i 15 Zr 2i 3.11 .
2 Co 2i 16 Zr 2i 3.01 .
3 Co 2i 4 Co 2i 4.18 .
3 Co 2i 5 Co 2i 2.54 .
3 Co 2i 6 Co 2i 2.78 .
3 Co 2i 7 Co 2i 2.34 .
3 Co 2i 8 Co 1c 2.46 .
3 Co 2i 9 Co 2i 3.93 .
3 Co 2i 10 Co 2i 2.47 .
3 Co 2i 11 Co 2i 2.66 .
3 Co 2i 12 Co 2i 2.58 .
3 Co 2i 13 Co 2i 4.05 .
3 Co 2i 14 Co 2i 2.42 .
3 Co 2i 15 Zr 2i 3.01 .
3 Co 2i 16 Zr 2i 3.11 .
4 Co 2i 5 Co 2i 2.39 .
4 Co 2i 6 Co 2i 2.81 .
4 Co 2i 7 Co 2i 3.74 .
4 Co 2i 8 Co 1c 4.10 .
4 Co 2i 9 Co 2i 2.34 .
4 Co 2i 10 Co 2i 2.49 .
4 Co 2i 11 Co 2i 2.54 .
4 Co 2i 12 Co 2i 2.58 .
4 Co 2i 13 Co 2i 2.53 .
4 Co 2i 14 Co 2i 3.32 .
4 Co 2i 15 Zr 2i 2.77 .
4 Co 2i 16 Zr 2i 2.94 .
5 Co 2i 6 Co 2i 3.74 .
5 Co 2i 7 Co 2i 2.81 .
5 Co 2i 8 Co 1c 4.10 .
5 Co 2i 9 Co 2i 2.49 .
5 Co 2i 10 Co 2i 2.34 .
5 Co 2i 11 Co 2i 2.58 .
5 Co 2i 12 Co 2i 2.54 .
5 Co 2i 13 Co 2i 3.32 .
5 Co 2i 14 Co 2i 2.53 .
5 Co 2i 15 Zr 2i 2.94 .
5 Co 2i 16 Zr 2i 2.77 .
6 Co 2i 7 Co 2i 2.41 .
6 Co 2i 8 Co 1c 2.40 .
6 Co 2i 9 Co 2i 2.50 .
6 Co 2i 10 Co 2i 4.12 .
6 Co 2i 11 Co 2i 2.64 .
6 Co 2i 12 Co 2i 2.35 .
6 Co 2i 13 Co 2i 2.45 .
6 Co 2i 14 Co 2i 4.05 .
6 Co 2i 15 Zr 2i 2.95 .
6 Co 2i 16 Zr 2i 2.68 .
7 Co 2i 8 Co 1c 2.40 .
7 Co 2i 9 Co 2i 4.12 .
7 Co 2i 10 Co 2i 2.50 .
7 Co 2i 11 Co 2i 2.35 .
7 Co 2i 12 Co 2i 2.64 .
7 Co 2i 13 Co 2i 4.05 .
7 Co 2i 14 Co 2i 2.45 .
7 Co 2i 15 Zr 2i 2.68 .
7 Co 2i 16 Zr 2i 2.95 .
8 Co 1c 9 Co 2i 2.41 .
8 Co 1c 10 Co 2i 2.41 .
8 Co 1c 11 Co 2i 2.51 .
8 Co 1c 12 Co 2i 2.51 .
8 Co 1c 13 Co 2i 4.05 .
8 Co 1c 14 Co 2i 4.05 .
8 Co 1c 15 Zr 2i 2.81 .
8 Co 1c 16 Zr 2i 2.81 .
9 Co 2i 10 Co 2i 2.41 .
9 Co 2i 11 Co 2i 4.19 .
9 Co 2i 12 Co 2i 2.59 .
9 Co 2i 13 Co 2i 2.67 .
9 Co 2i 14 Co 2i 2.42 .
9 Co 2i 15 Zr 2i 2.77 .
9 Co 2i 16 Zr 2i 3.81 .
10 Co 2i 11 Co 2i 2.59 .
10 Co 2i 12 Co 2i 4.19 .
10 Co 2i 13 Co 2i 2.42 .
10 Co 2i 14 Co 2i 2.67 .
10 Co 2i 15 Zr 2i 3.81 .
10 Co 2i 16 Zr 2i 2.77 .
11 Co 2i 12 Co 2i 4.10 .
11 Co 2i 13 Co 2i 3.37 .
11 Co 2i 14 Co 2i 2.44 .
11 Co 2i 15 Zr 2i 4.06 .
11 Co 2i 16 Zr 2i 2.66 .
12 Co 2i 13 Co 2i 2.44 .
12 Co 2i 14 Co 2i 3.37 .
12 Co 2i 15 Zr 2i 2.66 .
12 Co 2i 16 Zr 2i 4.06 .
13 Co 2i 14 Co 2i 2.47 .
13 Co 2i 15 Zr 2i 2.78 .
13 Co 2i 16 Zr 2i 2.75 .
14 Co 2i 15 Zr 2i 2.75 .
14 Co 2i 16 Zr 2i 2.78 .
15 Zr 2i 16 Zr 2i 3.28 .
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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