Material:

Zr2Co11C

ID:

MMD-622

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)

8.4890

b (Å)

4.7840

c (Å)

4.8160

α (deg.)

119.645

β (deg.)

97.362

γ (deg.)

84.160

Volume (Å3)

168.415

Density (g/cm3)

8.309

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-128.6 meV/atom

Formation energy above hull

84.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: 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

13.46 μB/cell

Averaged magnetic moment

0.96 μB/atom

Magnetic polarization, Js = μ0Ms

0.93 T (= 740.1 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 0.887540 0.060690 0.697640 -0.04 . .
2 Co 1a 0.253180 0.647550 0.896110 1.50 . .
3 Co 1a 0.260380 0.159310 0.899510 1.61 . .
4 Co 1a 0.508870 0.226780 0.641870 1.54 . .
5 Co 1a 0.383950 0.675150 0.497820 1.65 . .
6 Co 1a 0.256390 0.140480 0.379770 1.52 . .
7 Co 1a 0.773470 0.014370 0.317610 0.85 . .
8 Co 1a 0.766940 0.371250 0.012390 0.62 . .
9 Co 1a 0.003920 0.988560 0.017120 0.83 . .
10 Co 1a 0.528230 0.207660 0.126340 1.52 . .
11 Co 1a 0.524710 0.724560 0.124570 1.49 . .
12 Co 1a 0.011070 0.346210 0.678940 0.70 . .
13 Zr 1a 0.058660 0.658990 0.352180 -0.12 . .
14 Zr 1a 0.714790 0.688800 0.654620 -0.12 . .
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 3.78 .
1 C 1a 3 Co 1a 3.20 .
1 C 1a 4 Co 1a 3.24 .
1 C 1a 5 Co 1a 4.45 .
1 C 1a 6 Co 1a 3.79 .
1 C 1a 7 Co 1a 1.88 .
1 C 1a 8 Co 1a 1.85 .
1 C 1a 9 Co 1a 1.88 .
1 C 1a 10 Co 1a 3.72 .
1 C 1a 11 Co 1a 3.76 .
1 C 1a 12 Co 1a 1.85 .
1 C 1a 13 Zr 1a 2.34 .
1 C 1a 14 Zr 1a 2.33 .
2 Co 1a 3 Co 1a 2.34 .
2 Co 1a 4 Co 1a 2.76 .
2 Co 1a 5 Co 1a 2.40 .
2 Co 1a 6 Co 1a 2.36 .
2 Co 1a 7 Co 1a 4.57 .
2 Co 1a 8 Co 1a 4.47 .
2 Co 1a 9 Co 1a 2.48 .
2 Co 1a 10 Co 1a 3.40 .
2 Co 1a 11 Co 1a 2.40 .
2 Co 1a 12 Co 1a 2.44 .
2 Co 1a 13 Zr 1a 2.89 .
2 Co 1a 14 Zr 1a 4.28 .
3 Co 1a 4 Co 1a 2.70 .
3 Co 1a 5 Co 1a 2.41 .
3 Co 1a 6 Co 1a 2.36 .
3 Co 1a 7 Co 1a 4.59 .
3 Co 1a 8 Co 1a 4.25 .
3 Co 1a 9 Co 1a 2.62 .
3 Co 1a 10 Co 1a 2.37 .
3 Co 1a 11 Co 1a 3.35 .
3 Co 1a 12 Co 1a 2.53 .
3 Co 1a 13 Zr 1a 2.89 .
3 Co 1a 14 Zr 1a 4.26 .
4 Co 1a 5 Co 1a 2.65 .
4 Co 1a 6 Co 1a 2.31 .
4 Co 1a 7 Co 1a 2.72 .
4 Co 1a 8 Co 1a 2.56 .
4 Co 1a 9 Co 1a 4.62 .
4 Co 1a 10 Co 1a 2.36 .
4 Co 1a 11 Co 1a 2.37 .
4 Co 1a 12 Co 1a 4.22 .
4 Co 1a 13 Zr 1a 4.55 .
4 Co 1a 14 Zr 1a 2.93 .
5 Co 1a 6 Co 1a 2.65 .
5 Co 1a 7 Co 1a 4.19 .
5 Co 1a 8 Co 1a 3.97 .
5 Co 1a 9 Co 1a 4.04 .
5 Co 1a 10 Co 1a 2.40 .
5 Co 1a 11 Co 1a 2.40 .
5 Co 1a 12 Co 1a 4.04 .
5 Co 1a 13 Zr 1a 2.76 .
5 Co 1a 14 Zr 1a 2.81 .
6 Co 1a 7 Co 1a 4.16 .
6 Co 1a 8 Co 1a 4.55 .
6 Co 1a 9 Co 1a 2.50 .
6 Co 1a 10 Co 1a 2.86 .
6 Co 1a 11 Co 1a 2.83 .
6 Co 1a 12 Co 1a 2.52 .
6 Co 1a 13 Zr 1a 2.90 .
6 Co 1a 14 Zr 1a 4.59 .
7 Co 1a 8 Co 1a 2.68 .
7 Co 1a 9 Co 1a 2.54 .
7 Co 1a 10 Co 1a 2.45 .
7 Co 1a 11 Co 1a 2.46 .
7 Co 1a 12 Co 1a 2.58 .
7 Co 1a 13 Zr 1a 2.85 .
7 Co 1a 14 Zr 1a 2.77 .
8 Co 1a 9 Co 1a 2.58 .
8 Co 1a 10 Co 1a 2.46 .
8 Co 1a 11 Co 1a 2.46 .
8 Co 1a 12 Co 1a 2.74 .
8 Co 1a 13 Zr 1a 2.85 .
8 Co 1a 14 Zr 1a 2.76 .
9 Co 1a 10 Co 1a 4.10 .
9 Co 1a 11 Co 1a 4.51 .
9 Co 1a 12 Co 1a 2.67 .
9 Co 1a 13 Zr 1a 2.74 .
9 Co 1a 14 Zr 1a 2.88 .
10 Co 1a 11 Co 1a 2.31 .
10 Co 1a 12 Co 1a 4.51 .
10 Co 1a 13 Zr 1a 4.33 .
10 Co 1a 14 Zr 1a 2.86 .
11 Co 1a 12 Co 1a 4.67 .
11 Co 1a 13 Zr 1a 4.32 .
11 Co 1a 14 Zr 1a 2.87 .
12 Co 1a 13 Zr 1a 2.74 .
12 Co 1a 14 Zr 1a 2.88 .
13 Zr 1a 14 Zr 1a 3.39 .
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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