Material:

Zr2Co11C

ID:

MMD-529

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)

4.7390

b (Å)

8.9710

c (Å)

4.6790

α (deg.)

100.545

β (deg.)

119.137

γ (deg.)

78.010

Volume (Å3)

169.177

Density (g/cm3)

8.272

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-75.3 meV/atom

Formation energy above hull

137.8 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

13.09 μB/cell

Averaged magnetic moment

0.93 μB/atom

Magnetic polarization, Js = μ0Ms

0.90 T (= 716.2 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 0.005940 0.997840 0.012320 -0.04 . .
2 Co 1a 0.093840 0.456180 0.214360 1.59 . .
3 Co 1a 0.197880 0.177100 0.182750 1.00 . .
4 Co 1a 0.882330 0.727540 0.386590 1.35 . .
5 Co 1a 0.741290 0.543170 0.575400 1.33 . .
6 Co 1a 0.877200 0.806650 0.928590 0.96 . .
7 Co 1a 0.143600 0.310900 0.693880 1.36 . .
8 Co 1a 0.380920 0.788490 0.462790 1.53 . .
9 Co 1a 0.551580 0.076640 0.808520 0.81 . .
10 Co 1a 0.636330 0.318400 0.189840 1.42 . .
11 Co 1a 0.380680 0.890710 0.001850 0.82 . .
12 Co 1a 0.636620 0.317070 0.689930 1.41 . .
13 Zr 1a 0.389960 0.587440 0.906460 -0.18 . .
14 Zr 1a 0.888270 0.039800 0.468250 -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 4.11 .
1 C 1a 3 Co 1a 1.87 .
1 C 1a 4 Co 1a 3.33 .
1 C 1a 5 Co 1a 4.35 .
1 C 1a 6 Co 1a 1.85 .
1 C 1a 7 Co 1a 3.71 .
1 C 1a 8 Co 1a 2.75 .
1 C 1a 9 Co 1a 1.91 .
1 C 1a 10 Co 1a 3.24 .
1 C 1a 11 Co 1a 1.85 .
1 C 1a 12 Co 1a 3.24 .
1 C 1a 13 Zr 1a 3.81 .
1 C 1a 14 Zr 1a 2.40 .
2 Co 1a 3 Co 1a 2.44 .
2 Co 1a 4 Co 1a 2.58 .
2 Co 1a 5 Co 1a 2.79 .
2 Co 1a 6 Co 1a 3.40 .
2 Co 1a 7 Co 1a 2.64 .
2 Co 1a 8 Co 1a 3.31 .
2 Co 1a 9 Co 1a 4.28 .
2 Co 1a 10 Co 1a 2.66 .
2 Co 1a 11 Co 1a 4.50 .
2 Co 1a 12 Co 1a 2.66 .
2 Co 1a 13 Zr 1a 2.95 .
2 Co 1a 14 Zr 1a 4.53 .
3 Co 1a 4 Co 1a 4.54 .
3 Co 1a 5 Co 1a 4.18 .
3 Co 1a 6 Co 1a 3.70 .
3 Co 1a 7 Co 1a 2.58 .
3 Co 1a 8 Co 1a 3.73 .
3 Co 1a 9 Co 1a 2.78 .
3 Co 1a 10 Co 1a 2.63 .
3 Co 1a 11 Co 1a 2.66 .
3 Co 1a 12 Co 1a 2.59 .
3 Co 1a 13 Zr 1a 4.44 .
3 Co 1a 14 Zr 1a 2.95 .
4 Co 1a 5 Co 1a 2.35 .
4 Co 1a 6 Co 1a 2.37 .
4 Co 1a 7 Co 1a 3.99 .
4 Co 1a 8 Co 1a 2.38 .
4 Co 1a 9 Co 1a 3.86 .
4 Co 1a 10 Co 1a 3.90 .
4 Co 1a 11 Co 1a 2.53 .
4 Co 1a 12 Co 1a 4.39 .
4 Co 1a 13 Zr 1a 2.67 .
4 Co 1a 14 Zr 1a 2.76 .
5 Co 1a 6 Co 1a 2.63 .
5 Co 1a 7 Co 1a 2.45 .
5 Co 1a 8 Co 1a 2.45 .
5 Co 1a 9 Co 1a 4.71 .
5 Co 1a 10 Co 1a 2.40 .
5 Co 1a 11 Co 1a 3.93 .
5 Co 1a 12 Co 1a 2.39 .
5 Co 1a 13 Zr 1a 2.71 .
5 Co 1a 14 Zr 1a 4.40 .
6 Co 1a 7 Co 1a 4.45 .
6 Co 1a 8 Co 1a 2.31 .
6 Co 1a 9 Co 1a 2.58 .
6 Co 1a 10 Co 1a 4.58 .
6 Co 1a 11 Co 1a 2.49 .
6 Co 1a 12 Co 1a 4.57 .
6 Co 1a 13 Zr 1a 2.82 .
6 Co 1a 14 Zr 1a 2.96 .
7 Co 1a 8 Co 1a 4.64 .
7 Co 1a 9 Co 1a 2.48 .
7 Co 1a 10 Co 1a 2.36 .
7 Co 1a 11 Co 1a 4.02 .
7 Co 1a 12 Co 1a 2.36 .
7 Co 1a 13 Zr 1a 2.77 .
7 Co 1a 14 Zr 1a 2.74 .
8 Co 1a 9 Co 1a 2.83 .
8 Co 1a 10 Co 1a 4.28 .
8 Co 1a 11 Co 1a 2.49 .
8 Co 1a 12 Co 1a 4.33 .
8 Co 1a 13 Zr 1a 2.90 .
8 Co 1a 14 Zr 1a 2.90 .
9 Co 1a 10 Co 1a 2.51 .
9 Co 1a 11 Co 1a 2.47 .
9 Co 1a 12 Co 1a 2.48 .
9 Co 1a 13 Zr 1a 4.46 .
9 Co 1a 14 Zr 1a 2.69 .
10 Co 1a 11 Co 1a 4.08 .
10 Co 1a 12 Co 1a 2.34 .
10 Co 1a 13 Zr 1a 2.73 .
10 Co 1a 14 Zr 1a 2.79 .
11 Co 1a 12 Co 1a 4.48 .
11 Co 1a 13 Zr 1a 2.67 .
11 Co 1a 14 Zr 1a 2.74 .
12 Co 1a 13 Zr 1a 2.71 .
12 Co 1a 14 Zr 1a 2.78 .
13 Zr 1a 14 Zr 1a 4.54 .
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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