Material:

Zr2Co13C

ID:

MMD-590

Explore database:

Compounds with the same formula: Zr2Co13C (3 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

Zr2Co13C

The number of formula units per unit cell

1

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

16

Structure search

AGA search

Lattice parameters:

a (Å)

6.8340

b (Å)

6.4040

c (Å)

4.7510

α (deg.)

96.680

β (deg.)

106.054

γ (deg.)

73.507

Volume (Å3)

191.435

Density (g/cm3)

8.332

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-92.2 meV/atom

Formation energy above hull

94.3 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2Co13C

3 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

16.81 μB/cell

Averaged magnetic moment

1.05 μB/atom

Magnetic polarization, Js = μ0Ms

1.02 T (= 811.7 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 0.554380 0.505960 0.816130 -0.04 . .
2 Co 1a 0.672900 0.988980 0.638490 1.28 . .
3 Co 1a 0.338960 0.003980 0.270820 1.48 . .
4 Co 1a 0.992780 0.004010 0.012520 1.47 . .
5 Co 1a 0.342930 0.027960 0.771590 1.52 . .
6 Co 1a 0.524770 0.669950 0.504280 0.84 . .
7 Co 1a 0.390040 0.341060 0.567980 0.81 . .
8 Co 1a 0.807380 0.334690 0.737700 1.02 . .
9 Co 1a 0.162130 0.657520 0.300920 1.64 . .
10 Co 1a 0.999420 0.980640 0.517140 1.55 . .
11 Co 1a 0.954710 0.649760 0.695360 1.39 . .
12 Co 1a 0.036510 0.316690 0.401200 1.52 . .
13 Co 1a 0.304680 0.688140 0.903210 1.24 . .
14 Co 1a 0.159860 0.340930 0.979920 1.62 . .
15 Zr 1a 0.733530 0.732220 0.114010 -0.15 . .
16 Zr 1a 0.611230 0.262330 0.164760 -0.14 . .
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 3.25 .
1 C 1a 3 Co 1a 3.81 .
1 C 1a 4 Co 1a 3.72 .
1 C 1a 5 Co 1a 3.25 .
1 C 1a 6 Co 1a 1.85 .
1 C 1a 7 Co 1a 1.85 .
1 C 1a 8 Co 1a 1.88 .
1 C 1a 9 Co 1a 3.09 .
1 C 1a 10 Co 1a 4.14 .
1 C 1a 11 Co 1a 3.33 .
1 C 1a 12 Co 1a 3.67 .
1 C 1a 13 Co 1a 1.90 .
1 C 1a 14 Co 1a 3.46 .
1 C 1a 15 Zr 1a 2.27 .
1 C 1a 16 Zr 1a 2.29 .
2 Co 1a 3 Co 1a 2.45 .
2 Co 1a 4 Co 1a 2.42 .
2 Co 1a 5 Co 1a 2.45 .
2 Co 1a 6 Co 1a 2.47 .
2 Co 1a 7 Co 1a 2.51 .
2 Co 1a 8 Co 1a 2.58 .
2 Co 1a 9 Co 1a 4.05 .
2 Co 1a 10 Co 1a 2.44 .
2 Co 1a 11 Co 1a 2.44 .
2 Co 1a 12 Co 1a 4.11 .
2 Co 1a 13 Co 1a 4.09 .
2 Co 1a 14 Co 1a 4.22 .
2 Co 1a 15 Zr 1a 2.82 .
2 Co 1a 16 Zr 1a 2.88 .
3 Co 1a 4 Co 1a 2.34 .
3 Co 1a 5 Co 1a 2.36 .
3 Co 1a 6 Co 1a 2.38 .
3 Co 1a 7 Co 1a 2.49 .
3 Co 1a 8 Co 1a 3.99 .
3 Co 1a 9 Co 1a 2.85 .
3 Co 1a 10 Co 1a 2.92 .
3 Co 1a 11 Co 1a 4.18 .
3 Co 1a 12 Co 1a 2.60 .
3 Co 1a 13 Co 1a 2.53 .
3 Co 1a 14 Co 1a 2.51 .
3 Co 1a 15 Zr 1a 3.00 .
3 Co 1a 16 Zr 1a 2.99 .
4 Co 1a 5 Co 1a 2.97 .
4 Co 1a 6 Co 1a 3.91 .
4 Co 1a 7 Co 1a 4.13 .
4 Co 1a 8 Co 1a 2.45 .
4 Co 1a 9 Co 1a 2.55 .
4 Co 1a 10 Co 1a 2.35 .
4 Co 1a 11 Co 1a 2.61 .
4 Co 1a 12 Co 1a 2.59 .
4 Co 1a 13 Co 1a 2.61 .
4 Co 1a 14 Co 1a 2.75 .
4 Co 1a 15 Zr 1a 2.97 .
4 Co 1a 16 Zr 1a 2.89 .
5 Co 1a 6 Co 1a 2.64 .
5 Co 1a 7 Co 1a 2.46 .
5 Co 1a 8 Co 1a 3.60 .
5 Co 1a 9 Co 1a 3.33 .
5 Co 1a 10 Co 1a 2.41 .
5 Co 1a 11 Co 1a 3.99 .
5 Co 1a 12 Co 1a 2.72 .
5 Co 1a 13 Co 1a 2.43 .
5 Co 1a 14 Co 1a 2.32 .
5 Co 1a 15 Zr 1a 2.97 .
5 Co 1a 16 Zr 1a 2.85 .
6 Co 1a 7 Co 1a 2.60 .
6 Co 1a 8 Co 1a 2.57 .
6 Co 1a 9 Co 1a 2.42 .
6 Co 1a 10 Co 1a 3.59 .
6 Co 1a 11 Co 1a 2.79 .
6 Co 1a 12 Co 1a 3.71 .
6 Co 1a 13 Co 1a 2.70 .
6 Co 1a 14 Co 1a 3.90 .
6 Co 1a 15 Zr 1a 2.76 .
6 Co 1a 16 Zr 1a 2.90 .
7 Co 1a 8 Co 1a 2.73 .
7 Co 1a 9 Co 1a 2.42 .
7 Co 1a 10 Co 1a 3.94 .
7 Co 1a 11 Co 1a 3.24 .
7 Co 1a 12 Co 1a 2.37 .
7 Co 1a 13 Co 1a 2.60 .
7 Co 1a 14 Co 1a 2.80 .
7 Co 1a 15 Zr 1a 4.12 .
7 Co 1a 16 Zr 1a 2.67 .
8 Co 1a 9 Co 1a 3.91 .
8 Co 1a 10 Co 1a 2.55 .
8 Co 1a 11 Co 1a 2.55 .
8 Co 1a 12 Co 1a 2.50 .
8 Co 1a 13 Co 1a 3.77 .
8 Co 1a 14 Co 1a 2.37 .
8 Co 1a 15 Zr 1a 2.94 .
8 Co 1a 16 Zr 1a 2.73 .
9 Co 1a 10 Co 1a 2.32 .
9 Co 1a 11 Co 1a 2.66 .
9 Co 1a 12 Co 1a 2.69 .
9 Co 1a 13 Co 1a 2.40 .
9 Co 1a 14 Co 1a 2.39 .
9 Co 1a 15 Zr 1a 2.73 .
9 Co 1a 16 Zr 1a 3.54 .
10 Co 1a 11 Co 1a 2.50 .
10 Co 1a 12 Co 1a 2.38 .
10 Co 1a 13 Co 1a 2.77 .
10 Co 1a 14 Co 1a 3.21 .
10 Co 1a 15 Zr 1a 2.92 .
10 Co 1a 16 Zr 1a 2.94 .
11 Co 1a 12 Co 1a 2.42 .
11 Co 1a 13 Co 1a 2.39 .
11 Co 1a 14 Co 1a 2.39 .
11 Co 1a 15 Zr 1a 2.74 .
11 Co 1a 16 Zr 1a 4.07 .
12 Co 1a 13 Co 1a 3.67 .
12 Co 1a 14 Co 1a 2.41 .
12 Co 1a 15 Zr 1a 3.06 .
12 Co 1a 16 Zr 1a 2.92 .
13 Co 1a 14 Co 1a 2.77 .
13 Co 1a 15 Zr 1a 2.91 .
13 Co 1a 16 Zr 1a 3.08 .
14 Co 1a 15 Zr 1a 3.42 .
14 Co 1a 16 Zr 1a 2.87 .
15 Zr 1a 16 Zr 1a 3.25 .
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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