Material:

Zr2Co14B

ID:

MMD-527

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)

10.3170

b (Å)

4.7307

c (Å)

4.7480

α (deg.)

118.857

β (deg.)

96.529

γ (deg.)

83.884

Volume (Å3)

201.287

Density (g/cm3)

8.401

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-107.9 meV/atom

Formation energy above hull

83.0 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 0.000010 0.000070 0.001750 -0.07 . .
2 Co 1a 0.335770 0.449310 0.200490 1.51 . .
3 Co 1a 0.351390 0.456790 0.696350 1.52 . .
4 Co 1a 0.144810 0.671200 0.017270 1.21 . .
5 Co 1a 0.560540 0.550570 0.408800 1.64 . .
6 Co 1a 0.952120 0.009390 0.399240 0.83 . .
7 Co 1a 0.566690 0.555670 0.923540 1.56 . .
8 Co 1a 0.956870 0.603330 0.585490 1.12 . .
9 Co 1a 0.953380 0.416390 0.990410 1.11 . .
10 Co 1a 0.354640 0.939960 0.220650 1.57 . .
11 Co 1a 0.764450 0.371720 0.617510 1.34 . .
12 Co 1a 0.468660 0.020810 0.834800 1.69 . .
13 Co 1a 0.764320 0.687670 0.291540 1.33 . .
14 Co 1a 0.144810 0.291990 0.323060 1.21 . .
15 Co 1a 0.570860 0.062530 0.411340 1.58 . .
16 Zr 1a 0.744550 0.030830 0.947960 -0.22 . .
17 Zr 1a 0.190250 0.979710 0.685490 -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 4.04 .
1 B 1a 3 Co 1a 4.18 .
1 B 1a 4 Co 1a 2.06 .
1 B 1a 5 Co 1a 5.07 .
1 B 1a 6 Co 1a 1.98 .
1 B 1a 7 Co 1a 5.01 .
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 5.01 .
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 2.42 .
2 Co 1a 6 Co 1a 4.45 .
2 Co 1a 7 Co 1a 3.04 .
2 Co 1a 8 Co 1a 4.35 .
2 Co 1a 9 Co 1a 3.96 .
2 Co 1a 10 Co 1a 2.30 .
2 Co 1a 11 Co 1a 4.69 .
2 Co 1a 12 Co 1a 2.36 .
2 Co 1a 13 Co 1a 4.60 .
2 Co 1a 14 Co 1a 2.40 .
2 Co 1a 15 Co 1a 3.24 .
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 2.86 .
3 Co 1a 6 Co 1a 4.59 .
3 Co 1a 7 Co 1a 2.35 .
3 Co 1a 8 Co 1a 4.07 .
3 Co 1a 9 Co 1a 4.54 .
3 Co 1a 10 Co 1a 2.40 .
3 Co 1a 11 Co 1a 4.28 .
3 Co 1a 12 Co 1a 2.60 .
3 Co 1a 13 Co 1a 4.75 .
3 Co 1a 14 Co 1a 2.54 .
3 Co 1a 15 Co 1a 2.79 .
3 Co 1a 16 Zr 1a 4.63 .
3 Co 1a 17 Zr 1a 2.85 .
4 Co 1a 5 Co 1a 4.57 .
4 Co 1a 6 Co 1a 2.67 .
4 Co 1a 7 Co 1a 4.37 .
4 Co 1a 8 Co 1a 2.58 .
4 Co 1a 9 Co 1a 2.38 .
4 Co 1a 10 Co 1a 2.48 .
4 Co 1a 11 Co 1a 4.23 .
4 Co 1a 12 Co 1a 4.16 .
4 Co 1a 13 Co 1a 4.26 .
4 Co 1a 14 Co 1a 2.57 .
4 Co 1a 15 Co 1a 4.77 .
4 Co 1a 16 Zr 1a 4.33 .
4 Co 1a 17 Zr 1a 2.71 .
5 Co 1a 6 Co 1a 4.54 .
5 Co 1a 7 Co 1a 2.32 .
5 Co 1a 8 Co 1a 4.09 .
5 Co 1a 9 Co 1a 4.57 .
5 Co 1a 10 Co 1a 3.00 .
5 Co 1a 11 Co 1a 2.47 .
5 Co 1a 12 Co 1a 2.36 .
5 Co 1a 13 Co 1a 2.46 .
5 Co 1a 14 Co 1a 4.51 .
5 Co 1a 15 Co 1a 2.31 .
5 Co 1a 16 Zr 1a 3.03 .
5 Co 1a 17 Zr 1a 4.17 .
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 4.28 .
6 Co 1a 11 Co 1a 2.41 .
6 Co 1a 12 Co 1a 5.40 .
6 Co 1a 13 Co 1a 2.45 .
6 Co 1a 14 Co 1a 2.66 .
6 Co 1a 15 Co 1a 3.92 .
6 Co 1a 16 Zr 1a 2.88 .
6 Co 1a 17 Zr 1a 2.69 .
7 Co 1a 8 Co 1a 4.57 .
7 Co 1a 9 Co 1a 3.98 .
7 Co 1a 10 Co 1a 2.73 .
7 Co 1a 11 Co 1a 2.47 .
7 Co 1a 12 Co 1a 2.52 .
7 Co 1a 13 Co 1a 2.45 .
7 Co 1a 14 Co 1a 4.85 .
7 Co 1a 15 Co 1a 2.40 .
7 Co 1a 16 Zr 1a 2.97 .
7 Co 1a 17 Zr 1a 4.46 .
8 Co 1a 9 Co 1a 2.48 .
8 Co 1a 10 Co 1a 4.73 .
8 Co 1a 11 Co 1a 2.42 .
8 Co 1a 12 Co 1a 5.26 .
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 2.41 .
9 Co 1a 14 Co 1a 2.58 .
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 4.68 .
10 Co 1a 12 Co 1a 2.48 .
10 Co 1a 13 Co 1a 4.29 .
10 Co 1a 14 Co 1a 2.53 .
10 Co 1a 15 Co 1a 2.33 .
10 Co 1a 16 Zr 1a 4.49 .
10 Co 1a 17 Zr 1a 2.86 .
11 Co 1a 12 Co 1a 3.93 .
11 Co 1a 13 Co 1a 2.62 .
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 4.62 .
12 Co 1a 13 Co 1a 3.91 .
12 Co 1a 14 Co 1a 4.02 .
12 Co 1a 15 Co 1a 2.47 .
12 Co 1a 16 Zr 1a 2.84 .
12 Co 1a 17 Zr 1a 2.88 .
13 Co 1a 14 Co 1a 4.18 .
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 2.72 .
15 Co 1a 16 Zr 1a 2.93 .
15 Co 1a 17 Zr 1a 4.39 .
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: