Material:

Zr2Co11C

ID:

MMD-624

Explore database:

Compounds with the same formula: Zr2Co11C (9 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

Zr2Co11C

The number of formula units per unit cell

1

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

14

Structure search

AGA search

Lattice parameters:

a (Å)

8.7340

b (Å)

4.7830

c (Å)

4.8270

α (deg.)

119.678

β (deg.)

105.745

γ (deg.)

80.143

Volume (Å3)

168.458

Density (g/cm3)

8.307

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-127.0 meV/atom

Formation energy above hull

86.1 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2Co11C

9 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

13.37 μB/cell

Averaged magnetic moment

0.95 μB/atom

Magnetic polarization, Js = μ0Ms

0.92 T (= 732.1 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 0.644220 0.673910 0.981440 -0.04 . .
2 Co 1a 0.763060 0.716180 0.732950 0.85 . .
3 Co 1a 0.281080 0.083380 0.319770 1.50 . .
4 Co 1a 0.014480 0.507430 0.495070 1.49 . .
5 Co 1a 0.765650 0.357960 0.065750 0.64 . .
6 Co 1a 0.008790 0.010210 0.011430 1.50 . .
7 Co 1a 0.526330 0.378300 0.590430 0.67 . .
8 Co 1a 0.265440 0.591800 0.836450 1.53 . .
9 Co 1a 0.141690 0.042720 0.657160 1.64 . .
10 Co 1a 0.527530 0.733570 0.282760 0.85 . .
11 Co 1a 0.018650 0.527430 0.019780 1.60 . .
12 Co 1a 0.285720 0.569350 0.327030 1.51 . .
13 Zr 1a 0.815710 0.041860 0.435740 -0.12 . .
14 Zr 1a 0.471270 0.065600 0.901680 -0.13 . .
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 1.88 .
1 C 1a 3 Co 1a 3.75 .
1 C 1a 4 Co 1a 3.74 .
1 C 1a 5 Co 1a 1.84 .
1 C 1a 6 Co 1a 3.74 .
1 C 1a 7 Co 1a 1.85 .
1 C 1a 8 Co 1a 3.24 .
1 C 1a 9 Co 1a 4.60 .
1 C 1a 10 Co 1a 1.88 .
1 C 1a 11 Co 1a 3.20 .
1 C 1a 12 Co 1a 3.69 .
1 C 1a 13 Zr 1a 2.33 .
1 C 1a 14 Zr 1a 2.32 .
2 Co 1a 3 Co 1a 4.60 .
2 Co 1a 4 Co 1a 2.57 .
2 Co 1a 5 Co 1a 2.67 .
2 Co 1a 6 Co 1a 2.45 .
2 Co 1a 7 Co 1a 2.58 .
2 Co 1a 8 Co 1a 4.25 .
2 Co 1a 9 Co 1a 4.06 .
2 Co 1a 10 Co 1a 2.58 .
2 Co 1a 11 Co 1a 2.57 .
2 Co 1a 12 Co 1a 4.11 .
2 Co 1a 13 Zr 1a 2.74 .
2 Co 1a 14 Zr 1a 2.88 .
3 Co 1a 4 Co 1a 2.83 .
3 Co 1a 5 Co 1a 4.48 .
3 Co 1a 6 Co 1a 2.42 .
3 Co 1a 7 Co 1a 2.44 .
3 Co 1a 8 Co 1a 2.34 .
3 Co 1a 9 Co 1a 2.38 .
3 Co 1a 10 Co 1a 2.48 .
3 Co 1a 11 Co 1a 3.30 .
3 Co 1a 12 Co 1a 2.31 .
3 Co 1a 13 Zr 1a 4.30 .
3 Co 1a 14 Zr 1a 2.88 .
4 Co 1a 5 Co 1a 2.48 .
4 Co 1a 6 Co 1a 2.36 .
4 Co 1a 7 Co 1a 4.34 .
4 Co 1a 8 Co 1a 2.32 .
4 Co 1a 9 Co 1a 2.63 .
4 Co 1a 10 Co 1a 4.18 .
4 Co 1a 11 Co 1a 2.35 .
4 Co 1a 12 Co 1a 2.81 .
4 Co 1a 13 Zr 1a 2.91 .
4 Co 1a 14 Zr 1a 4.59 .
5 Co 1a 6 Co 1a 2.45 .
5 Co 1a 7 Co 1a 2.68 .
5 Co 1a 8 Co 1a 4.30 .
5 Co 1a 9 Co 1a 3.98 .
5 Co 1a 10 Co 1a 2.59 .
5 Co 1a 11 Co 1a 2.58 .
5 Co 1a 12 Co 1a 4.51 .
5 Co 1a 13 Zr 1a 2.77 .
5 Co 1a 14 Zr 1a 2.87 .
6 Co 1a 7 Co 1a 4.62 .
6 Co 1a 8 Co 1a 2.75 .
6 Co 1a 9 Co 1a 2.39 .
6 Co 1a 10 Co 1a 4.52 .
6 Co 1a 11 Co 1a 2.32 .
6 Co 1a 12 Co 1a 3.39 .
6 Co 1a 13 Zr 1a 2.89 .
6 Co 1a 14 Zr 1a 4.28 .
7 Co 1a 8 Co 1a 2.67 .
7 Co 1a 9 Co 1a 4.11 .
7 Co 1a 10 Co 1a 2.68 .
7 Co 1a 11 Co 1a 4.25 .
7 Co 1a 12 Co 1a 2.43 .
7 Co 1a 13 Zr 1a 2.82 .
7 Co 1a 14 Zr 1a 2.75 .
8 Co 1a 9 Co 1a 2.65 .
8 Co 1a 10 Co 1a 2.60 .
8 Co 1a 11 Co 1a 2.66 .
8 Co 1a 12 Co 1a 2.38 .
8 Co 1a 13 Zr 1a 4.52 .
8 Co 1a 14 Zr 1a 2.93 .
9 Co 1a 10 Co 1a 3.97 .
9 Co 1a 11 Co 1a 2.40 .
9 Co 1a 12 Co 1a 2.41 .
9 Co 1a 13 Zr 1a 2.76 .
9 Co 1a 14 Zr 1a 2.80 .
10 Co 1a 11 Co 1a 4.42 .
10 Co 1a 12 Co 1a 2.47 .
10 Co 1a 13 Zr 1a 2.87 .
10 Co 1a 14 Zr 1a 2.74 .
11 Co 1a 12 Co 1a 2.38 .
11 Co 1a 13 Zr 1a 2.95 .
11 Co 1a 14 Zr 1a 4.22 .
12 Co 1a 13 Zr 1a 4.36 .
12 Co 1a 14 Zr 1a 2.87 .
13 Zr 1a 14 Zr 1a 3.42 .
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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