Material:

Zr2Co8B

ID:

MMD-599

Explore database:

Compounds with the same formula: Zr2Co8B (8 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

orthorhombic

Space group number

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

Zr2Co8B

The number of formula units per unit cell

1

The total number of atoms per unit cell

11

The number of inequivalent sites per unit cell

7

Structure search

AGA search

Lattice parameters:

a (Å)

9.3430

b (Å)

3.8150

c (Å)

3.8230

α (deg.)

90.070

β (deg.)

101.775

γ (deg.)

89.988

Volume (Å3)

133.398

Density (g/cm3)

8.275

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-228.5 meV/atom

Formation energy above hull

66.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2Co8B

8 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

6.56 μB/cell

Averaged magnetic moment

0.60 μB/atom

Magnetic polarization, Js = μ0Ms

0.57 T (= 453.6 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 1b 0.999740 0.013940 0.985180 -0.02 . .
2 Co 2i 0.421310 0.016510 0.691930 1.38 . .
3 Co 2i 0.419700 0.517170 0.191990 1.50 . .
4 Co 2j 0.215930 0.016110 0.091000 0.54 . .
5 Co 2j 0.000720 0.513740 0.983040 0.14 . .
6 Co 2i 0.784160 0.014770 0.874280 0.54 . .
7 Co 2i 0.000970 0.015640 0.485470 0.15 . .
8 Co 1c 0.581250 0.515870 0.772470 1.50 . .
9 Co 1a 0.579670 0.016630 0.271050 1.38 . .
10 Zr 2j 0.209370 0.516210 0.587270 -0.14 . .
11 Zr 2j 0.791840 0.515570 0.378620 -0.14 . .
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 1b 2 Co 2i 4.30 .
1 B 1b 3 Co 2i 4.28 .
1 B 1b 4 Co 2j 1.98 .
1 B 1b 5 Co 2j 1.91 .
1 B 1b 6 Co 2i 1.97 .
1 B 1b 7 Co 2i 1.91 .
1 B 1b 8 Co 1c 4.27 .
1 B 1b 9 Co 1a 4.28 .
1 B 1b 10 Zr 2j 3.30 .
1 B 1b 11 Zr 2j 3.29 .
2 Co 2i 3 Co 2i 2.69 .
2 Co 2i 4 Co 2j 2.68 .
2 Co 2i 5 Co 2j 4.70 .
2 Co 2i 6 Co 2i 3.32 .
2 Co 2i 7 Co 2i 3.84 .
2 Co 2i 8 Co 1c 2.40 .
2 Co 2i 9 Co 1a 2.40 .
2 Co 2i 10 Zr 2j 2.72 .
2 Co 2i 11 Zr 2j 4.33 .
3 Co 2i 4 Co 2j 2.66 .
3 Co 2i 5 Co 2j 3.83 .
3 Co 2i 6 Co 2i 4.29 .
3 Co 2i 7 Co 2i 4.68 .
3 Co 2i 8 Co 1c 2.42 .
3 Co 2i 9 Co 1a 2.40 .
3 Co 2i 10 Zr 2j 2.71 .
3 Co 2i 11 Zr 2j 3.40 .
4 Co 2j 5 Co 2j 2.73 .
4 Co 2j 6 Co 2i 3.95 .
4 Co 2j 7 Co 2i 2.74 .
4 Co 2j 8 Co 1c 4.29 .
4 Co 2j 9 Co 1a 3.33 .
4 Co 2j 10 Zr 2j 2.70 .
4 Co 2j 11 Zr 2j 4.72 .
5 Co 2j 6 Co 2i 2.75 .
5 Co 2j 7 Co 2i 2.69 .
5 Co 2j 8 Co 1c 3.84 .
5 Co 2j 9 Co 1a 4.70 .
5 Co 2j 10 Zr 2j 2.70 .
5 Co 2j 11 Zr 2j 2.70 .
6 Co 2i 7 Co 2i 2.75 .
6 Co 2i 8 Co 1c 2.66 .
6 Co 2i 9 Co 1a 2.67 .
6 Co 2i 10 Zr 2j 4.73 .
6 Co 2i 11 Zr 2j 2.70 .
7 Co 2i 8 Co 1c 4.69 .
7 Co 2i 9 Co 1a 3.85 .
7 Co 2i 10 Zr 2j 2.70 .
7 Co 2i 11 Zr 2j 2.70 .
8 Co 1c 9 Co 1a 2.70 .
8 Co 1c 10 Zr 2j 3.40 .
8 Co 1c 11 Zr 2j 2.71 .
9 Co 1a 10 Zr 2j 4.33 .
9 Co 1a 11 Zr 2j 2.72 .
10 Zr 2j 11 Zr 2j 3.82 .
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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