Material:

Zr2Co14B

ID:

MMD-601

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)

10.2600

b (Å)

4.7610

c (Å)

4.7230

α (deg.)

60.992

β (deg.)

86.399

γ (deg.)

91.884

Volume (Å3)

200.837

Density (g/cm3)

8.420

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-106.0 meV/atom

Formation energy above hull

84.9 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

18.11 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 0.002060 0.003300 0.994610 -0.07 . .
2 Co 1a 0.438050 0.585090 0.908750 1.57 . .
3 Co 1a 0.656620 0.798420 0.701310 1.51 . .
4 Co 1a 0.658960 0.796830 0.216170 1.58 . .
5 Co 1a 0.239110 0.384900 0.277850 1.33 . .
6 Co 1a 0.652260 0.311920 0.209910 1.50 . .
7 Co 1a 0.534060 0.167410 0.825200 1.70 . .
8 Co 1a 0.437500 0.590470 0.393100 1.64 . .
9 Co 1a 0.238780 0.706040 0.613870 1.32 . .
10 Co 1a 0.048360 0.423000 0.978120 1.11 . .
11 Co 1a 0.048930 0.613940 0.383000 0.82 . .
12 Co 1a 0.051460 0.019860 0.569660 1.10 . .
13 Co 1a 0.858020 0.993920 0.323570 1.20 . .
14 Co 1a 0.437360 0.073200 0.402810 1.55 . .
15 Co 1a 0.857620 0.689020 0.996030 1.19 . .
16 Zr 1a 0.813950 0.322840 0.677430 -0.21 . .
17 Zr 1a 0.258660 0.051460 0.939880 -0.22 . .
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 5.03 .
1 B 1a 3 Co 1a 4.14 .
1 B 1a 4 Co 1a 3.57 .
1 B 1a 5 Co 1a 3.66 .
1 B 1a 6 Co 1a 4.17 .
1 B 1a 7 Co 1a 4.94 .
1 B 1a 8 Co 1a 5.04 .
1 B 1a 9 Co 1a 3.64 .
1 B 1a 10 Co 1a 2.00 .
1 B 1a 11 Co 1a 1.98 .
1 B 1a 12 Co 1a 2.00 .
1 B 1a 13 Co 1a 2.06 .
1 B 1a 14 Co 1a 5.03 .
1 B 1a 15 Co 1a 2.07 .
1 B 1a 16 Zr 1a 2.57 .
1 B 1a 17 Zr 1a 2.62 .
2 Co 1a 3 Co 1a 2.37 .
2 Co 1a 4 Co 1a 3.15 .
2 Co 1a 5 Co 1a 2.43 .
2 Co 1a 6 Co 1a 2.71 .
2 Co 1a 7 Co 1a 2.43 .
2 Co 1a 8 Co 1a 2.30 .
2 Co 1a 9 Co 1a 2.47 .
2 Co 1a 10 Co 1a 4.01 .
2 Co 1a 11 Co 1a 4.49 .
2 Co 1a 12 Co 1a 4.55 .
2 Co 1a 13 Co 1a 4.77 .
2 Co 1a 14 Co 1a 2.39 .
2 Co 1a 15 Co 1a 4.38 .
2 Co 1a 16 Zr 1a 4.33 .
2 Co 1a 17 Zr 1a 2.98 .
3 Co 1a 4 Co 1a 2.29 .
3 Co 1a 5 Co 1a 4.74 .
3 Co 1a 6 Co 1a 2.39 .
3 Co 1a 7 Co 1a 2.46 .
3 Co 1a 8 Co 1a 3.13 .
3 Co 1a 9 Co 1a 4.36 .
3 Co 1a 10 Co 1a 4.46 .
3 Co 1a 11 Co 1a 4.47 .
3 Co 1a 12 Co 1a 4.08 .
3 Co 1a 13 Co 1a 2.47 .
3 Co 1a 14 Co 1a 2.75 .
3 Co 1a 15 Co 1a 2.49 .
3 Co 1a 16 Zr 1a 2.87 .
3 Co 1a 17 Zr 1a 4.52 .
4 Co 1a 5 Co 1a 4.61 .
4 Co 1a 6 Co 1a 2.32 .
4 Co 1a 7 Co 1a 2.33 .
4 Co 1a 8 Co 1a 2.38 .
4 Co 1a 9 Co 1a 4.51 .
4 Co 1a 10 Co 1a 4.64 .
4 Co 1a 11 Co 1a 4.17 .
4 Co 1a 12 Co 1a 4.66 .
4 Co 1a 13 Co 1a 2.40 .
4 Co 1a 14 Co 1a 2.96 .
4 Co 1a 15 Co 1a 2.41 .
4 Co 1a 16 Zr 1a 2.88 .
4 Co 1a 17 Zr 1a 4.42 .
5 Co 1a 6 Co 1a 4.27 .
5 Co 1a 7 Co 1a 3.94 .
5 Co 1a 8 Co 1a 2.43 .
5 Co 1a 9 Co 1a 2.69 .
5 Co 1a 10 Co 1a 2.45 .
5 Co 1a 11 Co 1a 2.41 .
5 Co 1a 12 Co 1a 2.40 .
5 Co 1a 13 Co 1a 4.22 .
5 Co 1a 14 Co 1a 2.49 .
5 Co 1a 15 Co 1a 4.28 .
5 Co 1a 16 Zr 1a 4.58 .
5 Co 1a 17 Zr 1a 2.75 .
6 Co 1a 7 Co 1a 2.58 .
6 Co 1a 8 Co 1a 2.90 .
6 Co 1a 9 Co 1a 4.77 .
6 Co 1a 10 Co 1a 4.09 .
6 Co 1a 11 Co 1a 4.52 .
6 Co 1a 12 Co 1a 4.53 .
6 Co 1a 13 Co 1a 2.57 .
6 Co 1a 14 Co 1a 2.36 .
6 Co 1a 15 Co 1a 2.53 .
6 Co 1a 16 Zr 1a 2.86 .
6 Co 1a 17 Zr 1a 4.62 .
7 Co 1a 8 Co 1a 2.37 .
7 Co 1a 9 Co 1a 3.89 .
7 Co 1a 10 Co 1a 5.26 .
7 Co 1a 11 Co 1a 5.42 .
7 Co 1a 12 Co 1a 5.27 .
7 Co 1a 13 Co 1a 4.07 .
7 Co 1a 14 Co 1a 2.50 .
7 Co 1a 15 Co 1a 3.99 .
7 Co 1a 16 Zr 1a 2.90 .
7 Co 1a 17 Zr 1a 2.83 .
8 Co 1a 9 Co 1a 2.43 .
8 Co 1a 10 Co 1a 4.53 .
8 Co 1a 11 Co 1a 3.99 .
8 Co 1a 12 Co 1a 4.52 .
8 Co 1a 13 Co 1a 4.59 .
8 Co 1a 14 Co 1a 2.32 .
8 Co 1a 15 Co 1a 4.51 .
8 Co 1a 16 Zr 1a 4.20 .
8 Co 1a 17 Zr 1a 2.99 .
9 Co 1a 10 Co 1a 2.40 .
9 Co 1a 11 Co 1a 2.42 .
9 Co 1a 12 Co 1a 2.43 .
9 Co 1a 13 Co 1a 4.27 .
9 Co 1a 14 Co 1a 2.45 .
9 Co 1a 15 Co 1a 4.18 .
9 Co 1a 16 Zr 1a 4.60 .
9 Co 1a 17 Zr 1a 2.75 .
10 Co 1a 11 Co 1a 2.48 .
10 Co 1a 12 Co 1a 2.51 .
10 Co 1a 13 Co 1a 2.60 .
10 Co 1a 14 Co 1a 4.57 .
10 Co 1a 15 Co 1a 2.38 .
10 Co 1a 16 Zr 1a 3.01 .
10 Co 1a 17 Zr 1a 2.89 .
11 Co 1a 12 Co 1a 2.48 .
11 Co 1a 13 Co 1a 2.65 .
11 Co 1a 14 Co 1a 4.51 .
11 Co 1a 15 Co 1a 2.68 .
11 Co 1a 16 Zr 1a 2.68 .
11 Co 1a 17 Zr 1a 2.87 .
12 Co 1a 13 Co 1a 2.39 .
12 Co 1a 14 Co 1a 3.96 .
12 Co 1a 15 Co 1a 2.59 .
12 Co 1a 16 Zr 1a 3.01 .
12 Co 1a 17 Zr 1a 2.88 .
13 Co 1a 14 Co 1a 4.35 .
13 Co 1a 15 Co 1a 2.58 .
13 Co 1a 16 Zr 1a 2.75 .
13 Co 1a 17 Zr 1a 4.33 .
14 Co 1a 15 Co 1a 4.85 .
14 Co 1a 16 Zr 1a 4.45 .
14 Co 1a 17 Zr 1a 2.98 .
15 Co 1a 16 Zr 1a 2.71 .
15 Co 1a 17 Zr 1a 4.35 .
16 Zr 1a 17 Zr 1a 4.85 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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

You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: