Material:

Zr2Co11C

ID:

MMD-621

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)

8.7274

b (Å)

4.7956

c (Å)

4.7750

α (deg.)

118.909

β (deg.)

93.881

γ (deg.)

74.733

Volume (Å3)

168.349

Density (g/cm3)

8.312

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-126.4 meV/atom

Formation energy above hull

86.7 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

13.30 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 0.633460 0.676860 0.421180 -0.04 . .
2 Co 1a 0.513850 0.045230 0.387580 0.84 . .
3 Co 1a 0.001370 0.978030 0.988630 1.47 . .
4 Co 1a 0.749440 0.258700 0.355450 0.86 . .
5 Co 1a 0.751370 0.948300 0.709930 0.67 . .
6 Co 1a 0.268190 0.006480 0.108620 1.46 . .
7 Co 1a 0.013400 0.445070 0.494410 1.52 . .
8 Co 1a 0.985830 0.974400 0.500040 1.51 . .
9 Co 1a 0.265560 0.525420 0.602060 1.48 . .
10 Co 1a 0.511740 0.713810 0.744240 0.62 . .
11 Co 1a 0.255860 0.010360 0.594050 1.64 . .
12 Co 1a 0.139580 0.504570 0.061250 1.63 . .
13 Zr 1a 0.463500 0.392060 0.062570 -0.12 . .
14 Zr 1a 0.807970 0.584170 0.022760 -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 3.79 .
1 C 1a 4 Co 1a 1.87 .
1 C 1a 5 Co 1a 1.85 .
1 C 1a 6 Co 1a 3.72 .
1 C 1a 7 Co 1a 3.26 .
1 C 1a 8 Co 1a 3.64 .
1 C 1a 9 Co 1a 3.71 .
1 C 1a 10 Co 1a 1.84 .
1 C 1a 11 Co 1a 3.23 .
1 C 1a 12 Co 1a 4.57 .
1 C 1a 13 Zr 1a 2.34 .
1 C 1a 14 Zr 1a 2.31 .
2 Co 1a 3 Co 1a 4.65 .
2 Co 1a 4 Co 1a 2.57 .
2 Co 1a 5 Co 1a 2.58 .
2 Co 1a 6 Co 1a 2.45 .
2 Co 1a 7 Co 1a 4.24 .
2 Co 1a 8 Co 1a 4.06 .
2 Co 1a 9 Co 1a 2.54 .
2 Co 1a 10 Co 1a 2.69 .
2 Co 1a 11 Co 1a 2.59 .
2 Co 1a 12 Co 1a 4.08 .
2 Co 1a 13 Zr 1a 2.72 .
2 Co 1a 14 Zr 1a 2.90 .
3 Co 1a 4 Co 1a 2.53 .
3 Co 1a 5 Co 1a 2.48 .
3 Co 1a 6 Co 1a 2.38 .
3 Co 1a 7 Co 1a 2.39 .
3 Co 1a 8 Co 1a 2.32 .
3 Co 1a 9 Co 1a 2.74 .
3 Co 1a 10 Co 1a 4.37 .
3 Co 1a 11 Co 1a 3.09 .
3 Co 1a 12 Co 1a 2.45 .
3 Co 1a 13 Zr 1a 4.37 .
3 Co 1a 14 Zr 1a 2.88 .
4 Co 1a 5 Co 1a 2.70 .
4 Co 1a 6 Co 1a 4.45 .
4 Co 1a 7 Co 1a 2.62 .
4 Co 1a 8 Co 1a 2.41 .
4 Co 1a 9 Co 1a 4.15 .
4 Co 1a 10 Co 1a 2.59 .
4 Co 1a 11 Co 1a 4.48 .
4 Co 1a 12 Co 1a 3.99 .
4 Co 1a 13 Zr 1a 2.85 .
4 Co 1a 14 Zr 1a 2.74 .
5 Co 1a 6 Co 1a 4.63 .
5 Co 1a 7 Co 1a 2.67 .
5 Co 1a 8 Co 1a 2.40 .
5 Co 1a 9 Co 1a 4.36 .
5 Co 1a 10 Co 1a 2.67 .
5 Co 1a 11 Co 1a 4.27 .
5 Co 1a 12 Co 1a 4.11 .
5 Co 1a 13 Zr 1a 2.82 .
5 Co 1a 14 Zr 1a 2.74 .
6 Co 1a 7 Co 1a 2.67 .
6 Co 1a 8 Co 1a 3.27 .
6 Co 1a 9 Co 1a 2.41 .
6 Co 1a 10 Co 1a 2.47 .
6 Co 1a 11 Co 1a 2.32 .
6 Co 1a 12 Co 1a 2.47 .
6 Co 1a 13 Zr 1a 2.90 .
6 Co 1a 14 Zr 1a 4.36 .
7 Co 1a 8 Co 1a 2.34 .
7 Co 1a 9 Co 1a 2.31 .
7 Co 1a 10 Co 1a 4.30 .
7 Co 1a 11 Co 1a 2.75 .
7 Co 1a 12 Co 1a 2.57 .
7 Co 1a 13 Zr 1a 4.45 .
7 Co 1a 14 Zr 1a 2.89 .
8 Co 1a 9 Co 1a 2.99 .
8 Co 1a 10 Co 1a 4.47 .
8 Co 1a 11 Co 1a 2.40 .
8 Co 1a 12 Co 1a 2.34 .
8 Co 1a 13 Zr 1a 4.35 .
8 Co 1a 14 Zr 1a 2.83 .
9 Co 1a 10 Co 1a 2.47 .
9 Co 1a 11 Co 1a 2.32 .
9 Co 1a 12 Co 1a 2.57 .
9 Co 1a 13 Zr 1a 2.91 .
9 Co 1a 14 Zr 1a 4.47 .
10 Co 1a 11 Co 1a 2.57 .
10 Co 1a 12 Co 1a 3.98 .
10 Co 1a 13 Zr 1a 2.75 .
10 Co 1a 14 Zr 1a 2.89 .
11 Co 1a 12 Co 1a 2.36 .
11 Co 1a 13 Zr 1a 2.98 .
11 Co 1a 14 Zr 1a 4.12 .
12 Co 1a 13 Zr 1a 2.74 .
12 Co 1a 14 Zr 1a 2.82 .
13 Zr 1a 14 Zr 1a 3.41 .
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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