Material:

Zr2Co11C

ID:

MMD-623

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)

8.5130

b (Å)

4.7940

c (Å)

4.8050

α (deg.)

60.363

β (deg.)

87.140

γ (deg.)

94.583

Volume (Å3)

168.992

Density (g/cm3)

8.281

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-127.3 meV/atom

Formation energy above hull

85.8 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

13.60 μB/cell

Averaged magnetic moment

0.97 μB/atom

Magnetic polarization, Js = μ0Ms

0.94 T (= 748.0 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 0.968030 0.941940 0.095190 -0.04 . .
2 Co 1a 0.083460 0.330480 0.769390 0.86 . .
3 Co 1a 0.467250 0.131230 0.287210 1.65 . .
4 Co 1a 0.334160 0.536650 0.400340 1.53 . .
5 Co 1a 0.331950 0.541140 0.885400 1.52 . .
6 Co 1a 0.605450 0.234700 0.676490 1.53 . .
7 Co 1a 0.592700 0.724840 0.164540 1.57 . .
8 Co 1a 0.853480 0.613610 0.477620 0.85 . .
9 Co 1a 0.340980 0.030850 0.884760 1.59 . .
10 Co 1a 0.605960 0.720370 0.676770 1.52 . .
11 Co 1a 0.090270 0.635610 0.104860 0.69 . .
12 Co 1a 0.847060 0.949200 0.783480 0.66 . .
13 Zr 1a 0.796510 0.275650 0.141490 -0.12 . .
14 Zr 1a 0.140160 0.994880 0.433240 -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 1.89 .
1 C 1a 3 Co 1a 4.51 .
1 C 1a 4 Co 1a 3.77 .
1 C 1a 5 Co 1a 3.78 .
1 C 1a 6 Co 1a 3.75 .
1 C 1a 7 Co 1a 3.23 .
1 C 1a 8 Co 1a 1.88 .
1 C 1a 9 Co 1a 3.21 .
1 C 1a 10 Co 1a 3.76 .
1 C 1a 11 Co 1a 1.85 .
1 C 1a 12 Co 1a 1.85 .
1 C 1a 13 Zr 1a 2.33 .
1 C 1a 14 Zr 1a 2.33 .
2 Co 1a 3 Co 1a 4.09 .
2 Co 1a 4 Co 1a 2.50 .
2 Co 1a 5 Co 1a 2.48 .
2 Co 1a 6 Co 1a 4.13 .
2 Co 1a 7 Co 1a 4.62 .
2 Co 1a 8 Co 1a 2.54 .
2 Co 1a 9 Co 1a 2.65 .
2 Co 1a 10 Co 1a 4.56 .
2 Co 1a 11 Co 1a 2.66 .
2 Co 1a 12 Co 1a 2.58 .
2 Co 1a 13 Zr 1a 2.87 .
2 Co 1a 14 Zr 1a 2.75 .
3 Co 1a 4 Co 1a 2.59 .
3 Co 1a 5 Co 1a 2.40 .
3 Co 1a 6 Co 1a 2.48 .
3 Co 1a 7 Co 1a 2.59 .
3 Co 1a 8 Co 1a 4.14 .
3 Co 1a 9 Co 1a 2.48 .
3 Co 1a 10 Co 1a 2.39 .
3 Co 1a 11 Co 1a 4.04 .
3 Co 1a 12 Co 1a 4.01 .
3 Co 1a 13 Zr 1a 2.80 .
3 Co 1a 14 Zr 1a 2.78 .
4 Co 1a 5 Co 1a 2.34 .
4 Co 1a 6 Co 1a 2.85 .
4 Co 1a 7 Co 1a 2.32 .
4 Co 1a 8 Co 1a 4.15 .
4 Co 1a 9 Co 1a 2.40 .
4 Co 1a 10 Co 1a 3.01 .
4 Co 1a 11 Co 1a 2.52 .
4 Co 1a 12 Co 1a 4.56 .
4 Co 1a 13 Zr 1a 4.52 .
4 Co 1a 14 Zr 1a 2.89 .
5 Co 1a 6 Co 1a 3.22 .
5 Co 1a 7 Co 1a 2.94 .
5 Co 1a 8 Co 1a 4.57 .
5 Co 1a 9 Co 1a 2.34 .
5 Co 1a 10 Co 1a 2.40 .
5 Co 1a 11 Co 1a 2.44 .
5 Co 1a 12 Co 1a 4.56 .
5 Co 1a 13 Zr 1a 4.30 .
5 Co 1a 14 Zr 1a 2.89 .
6 Co 1a 7 Co 1a 2.40 .
6 Co 1a 8 Co 1a 2.48 .
6 Co 1a 9 Co 1a 2.34 .
6 Co 1a 10 Co 1a 2.33 .
6 Co 1a 11 Co 1a 4.54 .
6 Co 1a 12 Co 1a 2.50 .
6 Co 1a 13 Zr 1a 2.89 .
6 Co 1a 14 Zr 1a 4.41 .
7 Co 1a 8 Co 1a 2.68 .
7 Co 1a 9 Co 1a 2.72 .
7 Co 1a 10 Co 1a 2.35 .
7 Co 1a 11 Co 1a 4.30 .
7 Co 1a 12 Co 1a 2.55 .
7 Co 1a 13 Zr 1a 2.91 .
7 Co 1a 14 Zr 1a 4.49 .
8 Co 1a 9 Co 1a 4.60 .
8 Co 1a 10 Co 1a 2.46 .
8 Co 1a 11 Co 1a 2.59 .
8 Co 1a 12 Co 1a 2.66 .
8 Co 1a 13 Zr 1a 2.76 .
8 Co 1a 14 Zr 1a 2.86 .
9 Co 1a 10 Co 1a 3.18 .
9 Co 1a 11 Co 1a 2.53 .
9 Co 1a 12 Co 1a 4.27 .
9 Co 1a 13 Zr 1a 4.37 .
9 Co 1a 14 Zr 1a 2.89 .
10 Co 1a 11 Co 1a 4.65 .
10 Co 1a 12 Co 1a 2.45 .
10 Co 1a 13 Zr 1a 2.89 .
10 Co 1a 14 Zr 1a 4.31 .
11 Co 1a 12 Co 1a 2.73 .
11 Co 1a 13 Zr 1a 2.87 .
11 Co 1a 14 Zr 1a 2.75 .
12 Co 1a 13 Zr 1a 2.76 .
12 Co 1a 14 Zr 1a 2.87 .
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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