Material:

Zr2Co11C

ID:

MMD-626

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)

8.4910

b (Å)

4.7855

c (Å)

4.8180

α (deg.)

60.264

β (deg.)

91.844

γ (deg.)

84.468

Volume (Å3)

168.476

Density (g/cm3)

8.306

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-128.5 meV/atom

Formation energy above hull

84.6 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

13.48 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 0.374170 0.799530 0.050310 -0.04 . .
2 Co 1a 0.260590 0.132070 0.668310 0.85 . .
3 Co 1a 0.746810 0.700720 0.252290 1.60 . .
4 Co 1a 0.996230 0.020430 0.990620 1.55 . .
5 Co 1a 0.497660 0.103840 0.033280 0.69 . .
6 Co 1a 0.013740 0.514370 0.475160 1.52 . .
7 Co 1a 0.740080 0.191180 0.250000 1.50 . .
8 Co 1a 0.490550 0.409140 0.370160 0.83 . .
9 Co 1a 0.012300 0.031270 0.475620 1.49 . .
10 Co 1a 0.742750 0.200750 0.732970 1.52 . .
11 Co 1a 0.871590 0.613570 0.851230 1.65 . .
12 Co 1a 0.254060 0.794860 0.363680 0.62 . .
13 Zr 1a 0.201850 0.469570 0.005340 -0.12 . .
14 Zr 1a 0.545490 0.744270 0.706330 -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 1.88 .
1 C 1a 3 Co 1a 3.20 .
1 C 1a 4 Co 1a 3.24 .
1 C 1a 5 Co 1a 1.85 .
1 C 1a 6 Co 1a 3.72 .
1 C 1a 7 Co 1a 3.79 .
1 C 1a 8 Co 1a 1.88 .
1 C 1a 9 Co 1a 3.75 .
1 C 1a 10 Co 1a 3.79 .
1 C 1a 11 Co 1a 4.46 .
1 C 1a 12 Co 1a 1.84 .
1 C 1a 13 Zr 1a 2.33 .
1 C 1a 14 Zr 1a 2.33 .
2 Co 1a 3 Co 1a 4.59 .
2 Co 1a 4 Co 1a 2.71 .
2 Co 1a 5 Co 1a 2.58 .
2 Co 1a 6 Co 1a 2.46 .
2 Co 1a 7 Co 1a 4.57 .
2 Co 1a 8 Co 1a 2.53 .
2 Co 1a 9 Co 1a 2.46 .
2 Co 1a 10 Co 1a 4.15 .
2 Co 1a 11 Co 1a 4.18 .
2 Co 1a 12 Co 1a 2.67 .
2 Co 1a 13 Zr 1a 2.77 .
2 Co 1a 14 Zr 1a 2.85 .
3 Co 1a 4 Co 1a 2.70 .
3 Co 1a 5 Co 1a 2.52 .
3 Co 1a 6 Co 1a 2.36 .
3 Co 1a 7 Co 1a 2.34 .
3 Co 1a 8 Co 1a 2.62 .
3 Co 1a 9 Co 1a 3.31 .
3 Co 1a 10 Co 1a 2.37 .
3 Co 1a 11 Co 1a 2.42 .
3 Co 1a 12 Co 1a 4.24 .
3 Co 1a 13 Zr 1a 4.28 .
3 Co 1a 14 Zr 1a 2.89 .
4 Co 1a 5 Co 1a 4.23 .
4 Co 1a 6 Co 1a 2.37 .
4 Co 1a 7 Co 1a 2.79 .
4 Co 1a 8 Co 1a 4.62 .
4 Co 1a 9 Co 1a 2.36 .
4 Co 1a 10 Co 1a 2.31 .
4 Co 1a 11 Co 1a 2.65 .
4 Co 1a 12 Co 1a 2.56 .
4 Co 1a 13 Zr 1a 2.92 .
4 Co 1a 14 Zr 1a 4.55 .
5 Co 1a 6 Co 1a 4.52 .
5 Co 1a 7 Co 1a 2.44 .
5 Co 1a 8 Co 1a 2.67 .
5 Co 1a 9 Co 1a 4.66 .
5 Co 1a 10 Co 1a 2.52 .
5 Co 1a 11 Co 1a 4.04 .
5 Co 1a 12 Co 1a 2.73 .
5 Co 1a 13 Zr 1a 2.88 .
5 Co 1a 14 Zr 1a 2.74 .
6 Co 1a 7 Co 1a 3.34 .
6 Co 1a 8 Co 1a 4.11 .
6 Co 1a 9 Co 1a 2.31 .
6 Co 1a 10 Co 1a 2.84 .
6 Co 1a 11 Co 1a 2.42 .
6 Co 1a 12 Co 1a 2.48 .
6 Co 1a 13 Zr 1a 2.87 .
6 Co 1a 14 Zr 1a 4.35 .
7 Co 1a 8 Co 1a 2.48 .
7 Co 1a 9 Co 1a 2.40 .
7 Co 1a 10 Co 1a 2.35 .
7 Co 1a 11 Co 1a 2.40 .
7 Co 1a 12 Co 1a 4.49 .
7 Co 1a 13 Zr 1a 4.28 .
7 Co 1a 14 Zr 1a 2.90 .
8 Co 1a 9 Co 1a 4.53 .
8 Co 1a 10 Co 1a 2.50 .
8 Co 1a 11 Co 1a 4.05 .
8 Co 1a 12 Co 1a 2.58 .
8 Co 1a 13 Zr 1a 2.87 .
8 Co 1a 14 Zr 1a 2.74 .
9 Co 1a 10 Co 1a 2.87 .
9 Co 1a 11 Co 1a 2.39 .
9 Co 1a 12 Co 1a 2.45 .
9 Co 1a 13 Zr 1a 2.88 .
9 Co 1a 14 Zr 1a 4.32 .
10 Co 1a 11 Co 1a 2.63 .
10 Co 1a 12 Co 1a 4.55 .
10 Co 1a 13 Zr 1a 4.57 .
10 Co 1a 14 Zr 1a 2.90 .
11 Co 1a 12 Co 1a 3.98 .
11 Co 1a 13 Zr 1a 2.81 .
11 Co 1a 14 Zr 1a 2.77 .
12 Co 1a 13 Zr 1a 2.76 .
12 Co 1a 14 Zr 1a 2.85 .
13 Zr 1a 14 Zr 1a 3.38 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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

You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: