Material:

Zr2Co15C

ID:

MMD-629

Explore database:

Compounds with the same formula: Zr2Co15C (2 entries found)
Compounds with the same elements: Zr-Co-C (55 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

Zr2Co15C

The number of formula units per unit cell

1

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

18

Structure search

AGA search

Lattice parameters:

a (Å)

8.1090

b (Å)

5.8970

c (Å)

4.6470

α (deg.)

104.019

β (deg.)

94.657

γ (deg.)

79.199

Volume (Å3)

211.626

Density (g/cm3)

8.462

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-64.3 meV/atom

Formation energy above hull

101.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2Co15C

2 entries found

Compounds with the same elements: Zr-Co-C

55 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-C system

6 entries found

Binary compounds in Co-C system

2 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

18.86 μB/cell

Averaged magnetic moment

1.05 μB/atom

Magnetic polarization, Js = μ0Ms

1.04 T (= 827.6 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 C 1a 0.184380 0.802640 0.852650 -0.06 . .
2 Co 1a 0.800840 0.700220 0.891460 1.51 . .
3 Co 1a 0.933980 0.274950 0.595990 1.54 . .
4 Co 1a 0.510590 0.877240 0.893210 1.58 . .
5 Co 1a 0.220650 0.084170 0.749130 0.96 . .
6 Co 1a 0.724420 0.074800 0.748520 1.39 . .
7 Co 1a 0.166900 0.292950 0.318170 1.56 . .
8 Co 1a 0.829950 0.394410 0.129150 1.53 . .
9 Co 1a 0.994710 0.008600 0.040620 0.93 . .
10 Co 1a 0.336010 0.611240 0.573150 1.04 . .
11 Co 1a 0.719720 0.074440 0.245770 1.32 . .
12 Co 1a 0.116690 0.521330 0.903560 0.88 . .
13 Co 1a 0.639160 0.445780 0.595110 1.49 . .
14 Co 1a 0.287850 0.863130 0.222750 1.01 . .
15 Co 1a 0.449160 0.150800 0.476420 1.16 . .
16 Co 1a 0.611740 0.756080 0.362000 1.52 . .
17 Zr 1a 0.984150 0.759250 0.448720 -0.17 . .
18 Zr 1a 0.454200 0.384790 0.037470 -0.20 . .
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 C 1a 2 Co 1a 3.30 .
1 C 1a 3 Co 1a 3.52 .
1 C 1a 4 Co 1a 2.75 .
1 C 1a 5 Co 1a 1.91 .
1 C 1a 6 Co 1a 3.82 .
1 C 1a 7 Co 1a 3.15 .
1 C 1a 8 Co 1a 4.09 .
1 C 1a 9 Co 1a 1.90 .
1 C 1a 10 Co 1a 1.87 .
1 C 1a 11 Co 1a 4.19 .
1 C 1a 12 Co 1a 1.91 .
1 C 1a 13 Co 1a 4.01 .
1 C 1a 14 Co 1a 1.84 .
1 C 1a 15 Co 1a 3.87 .
1 C 1a 16 Co 1a 4.04 .
1 C 1a 17 Zr 1a 2.38 .
1 C 1a 18 Zr 1a 3.21 .
2 Co 1a 3 Co 1a 2.63 .
2 Co 1a 4 Co 1a 2.39 .
2 Co 1a 5 Co 1a 4.45 .
2 Co 1a 6 Co 1a 2.42 .
2 Co 1a 7 Co 1a 4.15 .
2 Co 1a 8 Co 1a 2.30 .
2 Co 1a 9 Co 1a 2.56 .
2 Co 1a 10 Co 1a 4.02 .
2 Co 1a 11 Co 1a 2.43 .
2 Co 1a 12 Co 1a 2.58 .
2 Co 1a 13 Co 1a 2.30 .
2 Co 1a 14 Co 1a 4.31 .
2 Co 1a 15 Co 1a 4.18 .
2 Co 1a 16 Co 1a 2.69 .
2 Co 1a 17 Zr 1a 2.76 .
2 Co 1a 18 Zr 1a 3.83 .
3 Co 1a 4 Co 1a 4.49 .
3 Co 1a 5 Co 1a 2.51 .
3 Co 1a 6 Co 1a 2.48 .
3 Co 1a 7 Co 1a 2.40 .
3 Co 1a 8 Co 1a 2.48 .
3 Co 1a 9 Co 1a 2.71 .
3 Co 1a 10 Co 1a 4.14 .
3 Co 1a 11 Co 1a 2.54 .
3 Co 1a 12 Co 1a 2.41 .
3 Co 1a 13 Co 1a 2.41 .
3 Co 1a 14 Co 1a 3.65 .
3 Co 1a 15 Co 1a 4.10 .
3 Co 1a 16 Co 1a 3.78 .
3 Co 1a 17 Zr 1a 2.91 .
3 Co 1a 18 Zr 1a 4.41 .
4 Co 1a 5 Co 1a 2.56 .
4 Co 1a 6 Co 1a 2.48 .
4 Co 1a 7 Co 1a 3.70 .
4 Co 1a 8 Co 1a 3.78 .
4 Co 1a 9 Co 1a 4.11 .
4 Co 1a 10 Co 1a 2.46 .
4 Co 1a 11 Co 1a 2.51 .
4 Co 1a 12 Co 1a 4.15 .
4 Co 1a 13 Co 1a 2.65 .
4 Co 1a 14 Co 1a 2.49 .
4 Co 1a 15 Co 1a 2.77 .
4 Co 1a 16 Co 1a 2.48 .
4 Co 1a 17 Zr 1a 4.37 .
4 Co 1a 18 Zr 1a 2.86 .
5 Co 1a 6 Co 1a 4.03 .
5 Co 1a 7 Co 1a 2.56 .
5 Co 1a 8 Co 1a 3.70 .
5 Co 1a 9 Co 1a 2.53 .
5 Co 1a 10 Co 1a 2.71 .
5 Co 1a 11 Co 1a 4.49 .
5 Co 1a 12 Co 1a 2.50 .
5 Co 1a 13 Co 1a 4.52 .
5 Co 1a 14 Co 1a 2.53 .
5 Co 1a 15 Co 1a 2.47 .
5 Co 1a 16 Co 1a 3.74 .
5 Co 1a 17 Zr 1a 2.99 .
5 Co 1a 18 Zr 1a 2.87 .
6 Co 1a 7 Co 1a 4.48 .
6 Co 1a 8 Co 1a 2.48 .
6 Co 1a 9 Co 1a 2.50 .
6 Co 1a 10 Co 1a 4.21 .
6 Co 1a 11 Co 1a 2.31 .
6 Co 1a 12 Co 1a 4.26 .
6 Co 1a 13 Co 1a 2.43 .
6 Co 1a 14 Co 1a 4.34 .
6 Co 1a 15 Co 1a 2.49 .
6 Co 1a 16 Co 1a 2.52 .
6 Co 1a 17 Zr 1a 2.76 .
6 Co 1a 18 Zr 1a 2.78 .
7 Co 1a 8 Co 1a 2.80 .
7 Co 1a 9 Co 1a 2.44 .
7 Co 1a 10 Co 1a 2.54 .
7 Co 1a 11 Co 1a 4.03 .
7 Co 1a 12 Co 1a 2.57 .
7 Co 1a 13 Co 1a 4.13 .
7 Co 1a 14 Co 1a 2.49 .
7 Co 1a 15 Co 1a 2.41 .
7 Co 1a 16 Co 1a 4.36 .
7 Co 1a 17 Zr 1a 2.82 .
7 Co 1a 18 Zr 1a 2.95 .
8 Co 1a 9 Co 1a 2.37 .
8 Co 1a 10 Co 1a 4.48 .
8 Co 1a 11 Co 1a 2.42 .
8 Co 1a 12 Co 1a 2.91 .
8 Co 1a 13 Co 1a 2.69 .
8 Co 1a 14 Co 1a 4.45 .
8 Co 1a 15 Co 1a 4.22 .
8 Co 1a 16 Co 1a 2.57 .
8 Co 1a 17 Zr 1a 2.75 .
8 Co 1a 18 Zr 1a 3.05 .
9 Co 1a 10 Co 1a 3.73 .
9 Co 1a 11 Co 1a 2.42 .
9 Co 1a 12 Co 1a 2.79 .
9 Co 1a 13 Co 1a 4.10 .
9 Co 1a 14 Co 1a 2.52 .
9 Co 1a 15 Co 1a 4.18 .
9 Co 1a 16 Co 1a 4.20 .
9 Co 1a 17 Zr 1a 2.68 .
9 Co 1a 18 Zr 1a 4.53 .
10 Co 1a 11 Co 1a 4.09 .
10 Co 1a 12 Co 1a 2.64 .
10 Co 1a 13 Co 1a 2.47 .
10 Co 1a 14 Co 1a 2.42 .
10 Co 1a 15 Co 1a 2.64 .
10 Co 1a 16 Co 1a 2.86 .
10 Co 1a 17 Zr 1a 2.88 .
10 Co 1a 18 Zr 1a 2.68 .
11 Co 1a 12 Co 1a 4.23 .
11 Co 1a 13 Co 1a 2.40 .
11 Co 1a 14 Co 1a 3.92 .
11 Co 1a 15 Co 1a 2.44 .
11 Co 1a 16 Co 1a 2.40 .
11 Co 1a 17 Zr 1a 2.82 .
11 Co 1a 18 Zr 1a 2.82 .
12 Co 1a 13 Co 1a 4.08 .
12 Co 1a 14 Co 1a 2.73 .
12 Co 1a 15 Co 1a 3.54 .
12 Co 1a 16 Co 1a 4.59 .
12 Co 1a 17 Zr 1a 2.77 .
12 Co 1a 18 Zr 1a 2.77 .
13 Co 1a 14 Co 1a 3.98 .
13 Co 1a 15 Co 1a 2.47 .
13 Co 1a 16 Co 1a 2.31 .
13 Co 1a 17 Zr 1a 3.82 .
13 Co 1a 18 Zr 1a 2.77 .
14 Co 1a 15 Co 1a 2.36 .
14 Co 1a 16 Co 1a 2.65 .
14 Co 1a 17 Zr 1a 2.97 .
14 Co 1a 18 Zr 1a 2.85 .
15 Co 1a 16 Co 1a 2.41 .
15 Co 1a 17 Zr 1a 4.51 .
15 Co 1a 18 Zr 1a 2.64 .
16 Co 1a 17 Zr 1a 3.02 .
16 Co 1a 18 Zr 1a 2.80 .
17 Zr 1a 18 Zr 1a 4.36 .
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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