Material:

Zr2Co12P7

ID:

MMD-2051

Explore database:

Compounds with the same formula: Zr2Co12P7 (1 entry found)
Compounds with the same elements: Zr-Co-P (7 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

hexagonal

Space group number

174

Hermann-Mauguin

P-6

Hall

P -6

Point group

-6

Structure data:

Normalized formula

Zr2Co12P7

The number of formula units per unit cell

1

The total number of atoms per unit cell

21

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

8.9224

b (Å)

8.9224

c (Å)

3.5603

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

245.461

Density (g/cm3)

7.485

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-792.7 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2Co12P7

1 entry found

Compounds with the same elements: Zr-Co-P

7 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-P system

No entries found

Binary compounds in Co-P system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.24 μB/cell

Averaged magnetic moment

0.25 μB/atom

Magnetic polarization, Js = μ0Ms

0.25 T (= 198.9 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 Zr 1a 0.333333 0.666667 0.000000 0.06 . .
2 Zr 1d 0.666667 0.333333 0.500000 0.04 . .
3 Co 3j 0.437848 0.063044 0.000000 0.34 . .
4 Co 3j 0.936956 0.374805 0.000000 0.34 . .
5 Co 3j 0.625195 0.562152 0.000000 0.34 . .
6 Co 3k 0.384875 0.438698 0.500000 0.29 . .
7 Co 3k 0.561302 0.946177 0.500000 0.29 . .
8 Co 3k 0.053823 0.615125 0.500000 0.29 . .
9 Co 3j 0.158235 0.276720 0.000000 0.34 . .
10 Co 3j 0.723280 0.881515 0.000000 0.34 . .
11 Co 3j 0.118485 0.841765 0.000000 0.34 . .
12 Co 3k 0.228672 0.098752 0.500000 0.80 . .
13 Co 3k 0.901248 0.129919 0.500000 0.80 . .
14 Co 3k 0.870081 0.771328 0.500000 0.80 . .
15 P 3k 0.115745 0.405248 0.500000 -0.01 . .
16 P 3k 0.594752 0.710497 0.500000 -0.01 . .
17 P 3k 0.289503 0.884255 0.500000 -0.01 . .
18 P 1e 0.000000 0.000000 0.000000 -0.02 . .
19 P 3j 0.409110 0.291912 0.000000 -0.00 . .
20 P 3j 0.708088 0.117199 0.000000 -0.00 . .
21 P 3j 0.882801 0.590890 0.000000 -0.00 . .
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 Zr 1a 2 Zr 1d 5.45 .
1 Zr 1a 3 Co 3j 3.17 .
1 Zr 1a 4 Co 3j 3.17 .
1 Zr 1a 5 Co 3j 3.17 .
1 Zr 1a 6 Co 3k 2.91 .
1 Zr 1a 7 Co 3k 2.91 .
1 Zr 1a 8 Co 3k 2.91 .
1 Zr 1a 9 Co 3j 3.02 .
1 Zr 1a 10 Co 3j 3.02 .
1 Zr 1a 11 Co 3j 3.02 .
1 Zr 1a 12 Co 3k 4.74 .
1 Zr 1a 13 Co 3k 4.74 .
1 Zr 1a 14 Co 3k 4.74 .
1 Zr 1a 15 P 3k 2.80 .
1 Zr 1a 16 P 3k 2.80 .
1 Zr 1a 17 P 3k 2.80 .
1 Zr 1a 18 P 1e 5.15 .
1 Zr 1a 19 P 3j 3.73 .
1 Zr 1a 20 P 3j 3.73 .
1 Zr 1a 21 P 3j 3.73 .
2 Zr 1d 3 Co 3j 2.87 .
2 Zr 1d 4 Co 3j 2.87 .
2 Zr 1d 5 Co 3j 2.87 .
2 Zr 1d 6 Co 3k 3.09 .
2 Zr 1d 7 Co 3k 3.09 .
2 Zr 1d 8 Co 3k 3.09 .
2 Zr 1d 9 Co 3j 4.66 .
2 Zr 1d 10 Co 3j 4.66 .
2 Zr 1d 11 Co 3j 4.66 .
2 Zr 1d 12 Co 3k 3.39 .
2 Zr 1d 13 Co 3k 3.39 .
2 Zr 1d 14 Co 3k 3.39 .
2 Zr 1d 15 P 3k 3.73 .
2 Zr 1d 16 P 3k 3.73 .
2 Zr 1d 17 P 3k 3.73 .
2 Zr 1d 18 P 1e 5.45 .
2 Zr 1d 19 P 3j 2.78 .
2 Zr 1d 20 P 3j 2.78 .
2 Zr 1d 21 P 3j 2.78 .
3 Co 3j 4 Co 3j 3.90 .
3 Co 3j 5 Co 3j 3.90 .
3 Co 3j 6 Co 3k 4.03 .
3 Co 3j 7 Co 3k 2.57 .
3 Co 3j 8 Co 3k 4.15 .
3 Co 3j 9 Co 3j 3.82 .
3 Co 3j 10 Co 3j 3.64 .
3 Co 3j 11 Co 3j 2.53 .
3 Co 3j 12 Co 3k 2.71 .
3 Co 3j 13 Co 3k 4.26 .
3 Co 3j 14 Co 3k 4.74 .
3 Co 3j 15 P 3k 5.39 .
3 Co 3j 16 P 3k 4.41 .
3 Co 3j 17 P 3k 2.31 .
3 Co 3j 18 P 1e 3.66 .
3 Co 3j 19 P 3j 2.18 .
3 Co 3j 20 P 3j 2.21 .
3 Co 3j 21 P 3j 4.39 .
4 Co 3j 5 Co 3j 3.90 .
4 Co 3j 6 Co 3k 4.15 .
4 Co 3j 7 Co 3k 4.03 .
4 Co 3j 8 Co 3k 2.57 .
4 Co 3j 9 Co 3j 2.53 .
4 Co 3j 10 Co 3j 3.82 .
4 Co 3j 11 Co 3j 3.64 .
4 Co 3j 12 Co 3k 4.74 .
4 Co 3j 13 Co 3k 2.71 .
4 Co 3j 14 Co 3k 4.26 .
4 Co 3j 15 P 3k 2.31 .
4 Co 3j 16 P 3k 5.39 .
4 Co 3j 17 P 3k 4.41 .
4 Co 3j 18 P 1e 3.66 .
4 Co 3j 19 P 3j 4.39 .
4 Co 3j 20 P 3j 2.18 .
4 Co 3j 21 P 3j 2.21 .
5 Co 3j 6 Co 3k 2.57 .
5 Co 3j 7 Co 3k 4.15 .
5 Co 3j 8 Co 3k 4.03 .
5 Co 3j 9 Co 3j 3.64 .
5 Co 3j 10 Co 3j 2.53 .
5 Co 3j 11 Co 3j 3.82 .
5 Co 3j 12 Co 3k 4.26 .
5 Co 3j 13 Co 3k 4.74 .
5 Co 3j 14 Co 3k 2.71 .
5 Co 3j 15 P 3k 4.41 .
5 Co 3j 16 P 3k 2.31 .
5 Co 3j 17 P 3k 5.39 .
5 Co 3j 18 P 1e 3.66 .
5 Co 3j 19 P 3j 2.21 .
5 Co 3j 20 P 3j 4.39 .
5 Co 3j 21 P 3j 2.18 .
6 Co 3k 7 Co 3k 3.98 .
6 Co 3k 8 Co 3k 3.98 .
6 Co 3k 9 Co 3j 2.53 .
6 Co 3k 10 Co 3j 4.00 .
6 Co 3k 11 Co 3j 4.95 .
6 Co 3k 12 Co 3k 2.63 .
6 Co 3k 13 Co 3k 3.78 .
6 Co 3k 14 Co 3k 3.83 .
6 Co 3k 15 P 3k 2.27 .
6 Co 3k 16 P 3k 2.20 .
6 Co 3k 17 P 3k 4.46 .
6 Co 3k 18 P 1e 4.10 .
6 Co 3k 19 P 3j 2.28 .
6 Co 3k 20 P 3j 5.29 .
6 Co 3k 21 P 3j 4.33 .
7 Co 3k 8 Co 3k 3.98 .
7 Co 3k 9 Co 3j 4.95 .
7 Co 3k 10 Co 3j 2.53 .
7 Co 3k 11 Co 3j 4.00 .
7 Co 3k 12 Co 3k 3.83 .
7 Co 3k 13 Co 3k 2.63 .
7 Co 3k 14 Co 3k 3.78 .
7 Co 3k 15 P 3k 4.46 .
7 Co 3k 16 P 3k 2.27 .
7 Co 3k 17 P 3k 2.20 .
7 Co 3k 18 P 1e 4.10 .
7 Co 3k 19 P 3j 4.33 .
7 Co 3k 20 P 3j 2.28 .
7 Co 3k 21 P 3j 5.29 .
8 Co 3k 9 Co 3j 4.00 .
8 Co 3k 10 Co 3j 4.95 .
8 Co 3k 11 Co 3j 2.53 .
8 Co 3k 12 Co 3k 3.78 .
8 Co 3k 13 Co 3k 3.83 .
8 Co 3k 14 Co 3k 2.63 .
8 Co 3k 15 P 3k 2.20 .
8 Co 3k 16 P 3k 4.46 .
8 Co 3k 17 P 3k 2.27 .
8 Co 3k 18 P 1e 4.10 .
8 Co 3k 19 P 3j 5.29 .
8 Co 3k 20 P 3j 4.33 .
8 Co 3k 21 P 3j 2.28 .
9 Co 3j 10 Co 3j 3.72 .
9 Co 3j 11 Co 3j 3.72 .
9 Co 3j 12 Co 3k 2.66 .
9 Co 3j 13 Co 3k 2.67 .
9 Co 3j 14 Co 3k 4.30 .
9 Co 3j 15 P 3k 2.25 .
9 Co 3j 16 P 3k 4.27 .
9 Co 3j 17 P 3k 4.57 .
9 Co 3j 18 P 1e 2.15 .
9 Co 3j 19 P 3j 2.17 .
9 Co 3j 20 P 3j 3.53 .
9 Co 3j 21 P 3j 4.56 .
10 Co 3j 11 Co 3j 3.72 .
10 Co 3j 12 Co 3k 4.30 .
10 Co 3j 13 Co 3k 2.66 .
10 Co 3j 14 Co 3k 2.67 .
10 Co 3j 15 P 3k 4.57 .
10 Co 3j 16 P 3k 2.25 .
10 Co 3j 17 P 3k 4.27 .
10 Co 3j 18 P 1e 2.15 .
10 Co 3j 19 P 3j 4.56 .
10 Co 3j 20 P 3j 2.17 .
10 Co 3j 21 P 3j 3.53 .
11 Co 3j 12 Co 3k 2.67 .
11 Co 3j 13 Co 3k 4.30 .
11 Co 3j 14 Co 3k 2.66 .
11 Co 3j 15 P 3k 4.27 .
11 Co 3j 16 P 3k 4.57 .
11 Co 3j 17 P 3k 2.25 .
11 Co 3j 18 P 1e 2.15 .
11 Co 3j 19 P 3j 3.53 .
11 Co 3j 20 P 3j 4.56 .
11 Co 3j 21 P 3j 2.17 .
12 Co 3k 13 Co 3k 3.07 .
12 Co 3k 14 Co 3k 3.07 .
12 Co 3k 15 P 3k 3.35 .
12 Co 3k 16 P 3k 4.76 .
12 Co 3k 17 P 3k 2.24 .
12 Co 3k 18 P 1e 2.51 .
12 Co 3k 19 P 3j 2.44 .
12 Co 3k 20 P 3j 4.56 .
12 Co 3k 21 P 3j 4.39 .
13 Co 3k 14 Co 3k 3.07 .
13 Co 3k 15 P 3k 2.24 .
13 Co 3k 16 P 3k 3.35 .
13 Co 3k 17 P 3k 4.76 .
13 Co 3k 18 P 1e 2.51 .
13 Co 3k 19 P 3j 4.39 .
13 Co 3k 20 P 3j 2.44 .
13 Co 3k 21 P 3j 4.56 .
14 Co 3k 15 P 3k 4.76 .
14 Co 3k 16 P 3k 2.24 .
14 Co 3k 17 P 3k 3.35 .
14 Co 3k 18 P 1e 2.51 .
14 Co 3k 19 P 3j 4.56 .
14 Co 3k 20 P 3j 4.39 .
14 Co 3k 21 P 3j 2.44 .
15 P 3k 16 P 3k 3.75 .
15 P 3k 17 P 3k 3.75 .
15 P 3k 18 P 1e 3.68 .
15 P 3k 19 P 3j 3.70 .
15 P 3k 20 P 3j 3.70 .
15 P 3k 21 P 3j 3.70 .
16 P 3k 17 P 3k 3.75 .
16 P 3k 18 P 1e 3.68 .
16 P 3k 19 P 3j 3.70 .
16 P 3k 20 P 3j 3.70 .
16 P 3k 21 P 3j 3.70 .
17 P 3k 18 P 1e 3.68 .
17 P 3k 19 P 3j 3.70 .
17 P 3k 20 P 3j 3.70 .
17 P 3k 21 P 3j 3.70 .
18 P 1e 19 P 3j 3.26 .
18 P 1e 20 P 3j 3.26 .
18 P 1e 21 P 3j 3.26 .
19 P 3j 20 P 3j 3.70 .
19 P 3j 21 P 3j 3.70 .
20 P 3j 21 P 3j 3.70 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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

Materials Project: mp-972631
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: