Material:

Zr2Co11C

ID:

MMD-625

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)

8.4900

b (Å)

4.7870

c (Å)

4.8224

α (deg.)

119.722

β (deg.)

97.297

γ (deg.)

84.280

Volume (Å3)

168.676

Density (g/cm3)

8.296

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-128.4 meV/atom

Formation energy above hull

84.7 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

13.45 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 0.369040 0.859250 0.104590 -0.04 . .
2 Co 1a 0.741180 0.956670 0.304720 1.61 . .
3 Co 1a 0.865260 0.471690 0.904150 1.65 . .
4 Co 1a 0.484520 0.786030 0.422470 0.83 . .
5 Co 1a 0.734020 0.445670 0.301350 1.50 . .
6 Co 1a 0.492050 0.145300 0.085290 0.70 . .
7 Co 1a 0.009160 0.003430 0.532610 1.52 . .
8 Co 1a 0.005930 0.520070 0.531150 1.49 . .
9 Co 1a 0.736910 0.937730 0.785280 1.52 . .
10 Co 1a 0.248200 0.167710 0.417440 0.62 . .
11 Co 1a 0.989270 0.022820 0.048180 1.54 . .
12 Co 1a 0.254450 0.811400 0.725040 0.84 . .
13 Zr 1a 0.539840 0.456620 0.757840 -0.12 . .
14 Zr 1a 0.195980 0.486190 0.061570 -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 3.19 .
1 C 1a 3 Co 1a 4.45 .
1 C 1a 4 Co 1a 1.88 .
1 C 1a 5 Co 1a 3.78 .
1 C 1a 6 Co 1a 1.85 .
1 C 1a 7 Co 1a 3.72 .
1 C 1a 8 Co 1a 3.76 .
1 C 1a 9 Co 1a 3.78 .
1 C 1a 10 Co 1a 1.84 .
1 C 1a 11 Co 1a 3.25 .
1 C 1a 12 Co 1a 1.88 .
1 C 1a 13 Zr 1a 2.34 .
1 C 1a 14 Zr 1a 2.34 .
2 Co 1a 3 Co 1a 2.41 .
2 Co 1a 4 Co 1a 2.62 .
2 Co 1a 5 Co 1a 2.34 .
2 Co 1a 6 Co 1a 2.53 .
2 Co 1a 7 Co 1a 2.38 .
2 Co 1a 8 Co 1a 3.34 .
2 Co 1a 9 Co 1a 2.37 .
2 Co 1a 10 Co 1a 4.25 .
2 Co 1a 11 Co 1a 2.69 .
2 Co 1a 12 Co 1a 4.59 .
2 Co 1a 13 Zr 1a 2.89 .
2 Co 1a 14 Zr 1a 4.26 .
3 Co 1a 4 Co 1a 4.04 .
3 Co 1a 5 Co 1a 2.39 .
3 Co 1a 6 Co 1a 4.04 .
3 Co 1a 7 Co 1a 2.40 .
3 Co 1a 8 Co 1a 2.39 .
3 Co 1a 9 Co 1a 2.64 .
3 Co 1a 10 Co 1a 3.98 .
3 Co 1a 11 Co 1a 2.66 .
3 Co 1a 12 Co 1a 4.18 .
3 Co 1a 13 Zr 1a 2.76 .
3 Co 1a 14 Zr 1a 2.81 .
4 Co 1a 5 Co 1a 2.48 .
4 Co 1a 6 Co 1a 2.66 .
4 Co 1a 7 Co 1a 4.10 .
4 Co 1a 8 Co 1a 4.52 .
4 Co 1a 9 Co 1a 2.51 .
4 Co 1a 10 Co 1a 2.58 .
4 Co 1a 11 Co 1a 4.62 .
4 Co 1a 12 Co 1a 2.54 .
4 Co 1a 13 Zr 1a 2.74 .
4 Co 1a 14 Zr 1a 2.87 .
5 Co 1a 6 Co 1a 2.44 .
5 Co 1a 7 Co 1a 3.38 .
5 Co 1a 8 Co 1a 2.41 .
5 Co 1a 9 Co 1a 2.35 .
5 Co 1a 10 Co 1a 4.48 .
5 Co 1a 11 Co 1a 2.76 .
5 Co 1a 12 Co 1a 4.58 .
5 Co 1a 13 Zr 1a 2.89 .
5 Co 1a 14 Zr 1a 4.28 .
6 Co 1a 7 Co 1a 4.51 .
6 Co 1a 8 Co 1a 4.67 .
6 Co 1a 9 Co 1a 2.52 .
6 Co 1a 10 Co 1a 2.74 .
6 Co 1a 11 Co 1a 4.22 .
6 Co 1a 12 Co 1a 2.58 .
6 Co 1a 13 Zr 1a 2.74 .
6 Co 1a 14 Zr 1a 2.88 .
7 Co 1a 8 Co 1a 2.31 .
7 Co 1a 9 Co 1a 2.86 .
7 Co 1a 10 Co 1a 2.47 .
7 Co 1a 11 Co 1a 2.37 .
7 Co 1a 12 Co 1a 2.45 .
7 Co 1a 13 Zr 1a 4.34 .
7 Co 1a 14 Zr 1a 2.87 .
8 Co 1a 9 Co 1a 2.84 .
8 Co 1a 10 Co 1a 2.46 .
8 Co 1a 11 Co 1a 2.37 .
8 Co 1a 12 Co 1a 2.46 .
8 Co 1a 13 Zr 1a 4.31 .
8 Co 1a 14 Zr 1a 2.88 .
9 Co 1a 10 Co 1a 4.55 .
9 Co 1a 11 Co 1a 2.31 .
9 Co 1a 12 Co 1a 4.15 .
9 Co 1a 13 Zr 1a 2.90 .
9 Co 1a 14 Zr 1a 4.59 .
10 Co 1a 11 Co 1a 2.56 .
10 Co 1a 12 Co 1a 2.68 .
10 Co 1a 13 Zr 1a 2.85 .
10 Co 1a 14 Zr 1a 2.77 .
11 Co 1a 12 Co 1a 2.72 .
11 Co 1a 13 Zr 1a 4.56 .
11 Co 1a 14 Zr 1a 2.93 .
12 Co 1a 13 Zr 1a 2.85 .
12 Co 1a 14 Zr 1a 2.78 .
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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