Material:

Zr2Co10C

ID:

MMD-559

Explore database:

Compounds with the same formula: Zr2Co10C (7 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

monoclinic

Space group number

8

Hermann-Mauguin

Cm

Hall

C -2y

Point group

m

Structure data:

Normalized formula

Zr2Co10C

The number of formula units per unit cell

1

The total number of atoms per unit cell

13

The number of inequivalent sites per unit cell

9

Structure search

AGA search

Lattice parameters:

a (Å)

4.6824

b (Å)

8.2810

c (Å)

4.6650

α (deg.)

95.861

β (deg.)

119.155

γ (deg.)

95.867

Volume (Å3)

154.720

Density (g/cm3)

8.412

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-153.1 meV/atom

Formation energy above hull

76.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2Co10C

7 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

9.80 μB/cell

Averaged magnetic moment

0.75 μB/atom

Magnetic polarization, Js = μ0Ms

0.74 T (= 588.9 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 0.693680 0.095590 0.682780 -0.06 . .
2 Co 2b 0.723540 0.247160 0.039760 0.84 . .
3 Co 2b 0.235890 0.761550 0.887350 1.20 . .
4 Co 2b 0.479970 0.502670 0.970060 1.06 . .
5 Co 2b 0.643670 0.999400 0.273210 1.10 . .
6 Co 2b 0.979070 0.509140 0.967750 1.20 . .
7 Co 2b 0.284120 0.999790 0.629270 1.09 . .
8 Co 2b 0.049950 0.246610 0.709410 0.85 . .
9 Co 2b 0.899010 0.761440 0.223690 1.20 . .
10 Co 1a 0.013730 0.998060 0.999710 0.83 . .
11 Co 1a 0.982630 0.503700 0.469160 1.08 . .
12 Zr 1a 0.550480 0.713970 0.538890 -0.18 . .
13 Zr 1a 0.404800 0.302220 0.392180 -0.15 . .
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 2b 1.92 .
1 C 1a 3 Co 2b 3.80 .
1 C 1a 4 Co 2b 3.90 .
1 C 1a 5 Co 2b 1.89 .
1 C 1a 6 Co 2b 3.42 .
1 C 1a 7 Co 2b 1.88 .
1 C 1a 8 Co 2b 1.92 .
1 C 1a 9 Co 2b 3.81 .
1 C 1a 10 Co 1a 1.85 .
1 C 1a 11 Co 1a 3.91 .
1 C 1a 12 Zr 1a 3.10 .
1 C 1a 13 Zr 1a 2.40 .
2 Co 2b 3 Co 2b 4.22 .
2 Co 2b 4 Co 2b 2.48 .
2 Co 2b 5 Co 2b 2.50 .
2 Co 2b 6 Co 2b 2.50 .
2 Co 2b 7 Co 2b 2.57 .
2 Co 2b 8 Co 2b 2.65 .
2 Co 2b 9 Co 2b 4.17 .
2 Co 2b 10 Co 1a 2.62 .
2 Co 2b 11 Co 1a 2.50 .
2 Co 2b 12 Zr 1a 4.57 .
2 Co 2b 13 Zr 1a 2.74 .
3 Co 2b 4 Co 2b 2.51 .
3 Co 2b 5 Co 2b 2.43 .
3 Co 2b 6 Co 2b 2.46 .
3 Co 2b 7 Co 2b 2.46 .
3 Co 2b 8 Co 2b 4.18 .
3 Co 2b 9 Co 2b 2.70 .
3 Co 2b 10 Co 1a 2.44 .
3 Co 2b 11 Co 1a 2.48 .
3 Co 2b 12 Zr 1a 2.70 .
3 Co 2b 13 Zr 1a 4.59 .
4 Co 2b 5 Co 2b 4.08 .
4 Co 2b 6 Co 2b 2.34 .
4 Co 2b 7 Co 2b 4.14 .
4 Co 2b 8 Co 2b 2.50 .
4 Co 2b 9 Co 2b 2.49 .
4 Co 2b 10 Co 1a 4.53 .
4 Co 2b 11 Co 1a 2.36 .
4 Co 2b 12 Zr 1a 2.88 .
4 Co 2b 13 Zr 1a 2.82 .
5 Co 2b 6 Co 2b 4.48 .
5 Co 2b 7 Co 2b 2.63 .
5 Co 2b 8 Co 2b 2.56 .
5 Co 2b 9 Co 2b 2.45 .
5 Co 2b 10 Co 1a 2.58 .
5 Co 2b 11 Co 1a 4.15 .
5 Co 2b 12 Zr 1a 2.87 .
5 Co 2b 13 Zr 1a 2.96 .
6 Co 2b 7 Co 2b 4.48 .
6 Co 2b 8 Co 2b 2.51 .
6 Co 2b 9 Co 2b 2.45 .
6 Co 2b 10 Co 1a 4.02 .
6 Co 2b 11 Co 1a 2.33 .
6 Co 2b 12 Zr 1a 2.89 .
6 Co 2b 13 Zr 1a 2.89 .
7 Co 2b 8 Co 2b 2.49 .
7 Co 2b 9 Co 2b 2.43 .
7 Co 2b 10 Co 1a 2.57 .
7 Co 2b 11 Co 1a 4.07 .
7 Co 2b 12 Zr 1a 2.87 .
7 Co 2b 13 Zr 1a 2.95 .
8 Co 2b 9 Co 2b 4.22 .
8 Co 2b 10 Co 1a 2.61 .
8 Co 2b 11 Co 1a 2.48 .
8 Co 2b 12 Zr 1a 4.57 .
8 Co 2b 13 Zr 1a 2.74 .
9 Co 2b 10 Co 1a 2.44 .
9 Co 2b 11 Co 1a 2.50 .
9 Co 2b 12 Zr 1a 2.70 .
9 Co 2b 13 Zr 1a 4.58 .
10 Co 1a 11 Co 1a 4.51 .
10 Co 1a 12 Zr 1a 2.87 .
10 Co 1a 13 Zr 1a 2.81 .
11 Co 1a 12 Zr 1a 2.88 .
11 Co 1a 13 Zr 1a 2.84 .
12 Zr 1a 13 Zr 1a 3.34 .
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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