Material:

Zr2Co13C

ID:

MMD-591

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

2

Hermann-Mauguin

P-1

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

9

Structure search

AGA search

Lattice parameters:

a (Å)

6.7380

b (Å)

6.3610

c (Å)

4.7790

α (deg.)

75.747

β (deg.)

74.087

γ (deg.)

89.333

Volume (Å3)

190.574

Density (g/cm3)

8.370

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-90.3 meV/atom

Formation energy above hull

96.2 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

16.96 μB/cell

Averaged magnetic moment

1.06 μB/atom

Magnetic polarization, Js = μ0Ms

1.04 T (= 827.6 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 1h 0.500000 0.500000 0.500000 -0.03 . .
2 Co 1f 0.500000 0.000000 0.500000 1.27 . .
3 Co 2i 0.926640 0.687230 0.872370 1.61 . .
4 Co 2i 0.073360 0.312770 0.127630 1.61 . .
5 Co 2i 0.829970 0.004150 0.138670 1.51 . .
6 Co 2i 0.170030 0.995850 0.861330 1.51 . .
7 Co 2i 0.069160 0.648990 0.289350 1.61 . .
8 Co 2i 0.930840 0.351010 0.710650 1.61 . .
9 Co 2i 0.708600 0.672810 0.535890 0.93 . .
10 Co 2i 0.291400 0.327190 0.464110 0.93 . .
11 Co 2i 0.713620 0.360030 0.282570 0.96 . .
12 Co 2i 0.286380 0.639970 0.717430 0.96 . .
13 Co 2i 0.174130 0.970020 0.376360 1.49 . .
14 Co 2i 0.825870 0.029980 0.623640 1.49 . .
15 Zr 2i 0.502380 0.251730 0.928190 -0.13 . .
16 Zr 2i 0.497620 0.748270 0.071810 -0.13 . .
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 1h 2 Co 1f 3.18 .
1 C 1h 3 Co 2i 3.50 .
1 C 1h 4 Co 2i 3.50 .
1 C 1h 5 Co 2i 3.68 .
1 C 1h 6 Co 2i 3.68 .
1 C 1h 7 Co 2i 3.38 .
1 C 1h 8 Co 2i 3.38 .
1 C 1h 9 Co 2i 1.86 .
1 C 1h 10 Co 2i 1.86 .
1 C 1h 11 Co 2i 1.88 .
1 C 1h 12 Co 2i 1.88 .
1 C 1h 13 Co 2i 3.71 .
1 C 1h 14 Co 2i 3.71 .
1 C 1h 15 Zr 2i 2.26 .
1 C 1h 16 Zr 2i 2.26 .
2 Co 1f 3 Co 2i 4.04 .
2 Co 1f 4 Co 2i 4.04 .
2 Co 1f 5 Co 2i 2.41 .
2 Co 1f 6 Co 2i 2.41 .
2 Co 1f 7 Co 2i 4.16 .
2 Co 1f 8 Co 2i 4.16 .
2 Co 1f 9 Co 2i 2.49 .
2 Co 1f 10 Co 2i 2.49 .
2 Co 1f 11 Co 2i 2.55 .
2 Co 1f 12 Co 2i 2.55 .
2 Co 1f 13 Co 2i 2.45 .
2 Co 1f 14 Co 2i 2.45 .
2 Co 1f 15 Zr 2i 2.80 .
2 Co 1f 16 Zr 2i 2.80 .
3 Co 2i 4 Co 2i 2.70 .
3 Co 2i 5 Co 2i 2.62 .
3 Co 2i 6 Co 2i 2.55 .
3 Co 2i 7 Co 2i 2.40 .
3 Co 2i 8 Co 2i 2.44 .
3 Co 2i 9 Co 2i 2.47 .
3 Co 2i 10 Co 2i 3.81 .
3 Co 2i 11 Co 2i 2.60 .
3 Co 2i 12 Co 2i 2.37 .
3 Co 2i 13 Co 2i 2.73 .
3 Co 2i 14 Co 2i 2.40 .
3 Co 2i 15 Zr 2i 3.91 .
3 Co 2i 16 Zr 2i 2.84 .
4 Co 2i 5 Co 2i 2.55 .
4 Co 2i 6 Co 2i 2.62 .
4 Co 2i 7 Co 2i 2.44 .
4 Co 2i 8 Co 2i 2.40 .
4 Co 2i 9 Co 2i 3.81 .
4 Co 2i 10 Co 2i 2.47 .
4 Co 2i 11 Co 2i 2.37 .
4 Co 2i 12 Co 2i 2.60 .
4 Co 2i 13 Co 2i 2.40 .
4 Co 2i 14 Co 2i 2.73 .
4 Co 2i 15 Zr 2i 2.84 .
4 Co 2i 16 Zr 2i 3.91 .
5 Co 2i 6 Co 2i 2.32 .
5 Co 2i 7 Co 2i 2.82 .
5 Co 2i 8 Co 2i 2.56 .
5 Co 2i 9 Co 2i 2.44 .
5 Co 2i 10 Co 2i 3.96 .
5 Co 2i 11 Co 2i 2.58 .
5 Co 2i 12 Co 2i 4.20 .
5 Co 2i 13 Co 2i 2.83 .
5 Co 2i 14 Co 2i 2.36 .
5 Co 2i 15 Zr 2i 2.95 .
5 Co 2i 16 Zr 2i 2.92 .
6 Co 2i 7 Co 2i 2.56 .
6 Co 2i 8 Co 2i 2.82 .
6 Co 2i 9 Co 2i 3.96 .
6 Co 2i 10 Co 2i 2.44 .
6 Co 2i 11 Co 2i 4.20 .
6 Co 2i 12 Co 2i 2.58 .
6 Co 2i 13 Co 2i 2.36 .
6 Co 2i 14 Co 2i 2.83 .
6 Co 2i 15 Zr 2i 2.92 .
6 Co 2i 16 Zr 2i 2.95 .
7 Co 2i 8 Co 2i 2.38 .
7 Co 2i 9 Co 2i 2.41 .
7 Co 2i 10 Co 2i 2.63 .
7 Co 2i 11 Co 2i 3.05 .
7 Co 2i 12 Co 2i 2.74 .
7 Co 2i 13 Co 2i 2.34 .
7 Co 2i 14 Co 2i 3.39 .
7 Co 2i 15 Zr 2i 4.14 .
7 Co 2i 16 Zr 2i 2.81 .
8 Co 2i 9 Co 2i 2.63 .
8 Co 2i 10 Co 2i 2.41 .
8 Co 2i 11 Co 2i 2.74 .
8 Co 2i 12 Co 2i 3.05 .
8 Co 2i 13 Co 2i 3.39 .
8 Co 2i 14 Co 2i 2.34 .
8 Co 2i 15 Zr 2i 2.81 .
8 Co 2i 16 Zr 2i 4.14 .
9 Co 2i 10 Co 2i 3.73 .
9 Co 2i 11 Co 2i 2.57 .
9 Co 2i 12 Co 2i 2.73 .
9 Co 2i 13 Co 2i 3.48 .
9 Co 2i 14 Co 2i 2.58 .
9 Co 2i 15 Zr 2i 2.97 .
9 Co 2i 16 Zr 2i 2.72 .
10 Co 2i 11 Co 2i 2.73 .
10 Co 2i 12 Co 2i 2.57 .
10 Co 2i 13 Co 2i 2.58 .
10 Co 2i 14 Co 2i 3.48 .
10 Co 2i 15 Zr 2i 2.72 .
10 Co 2i 16 Zr 2i 2.97 .
11 Co 2i 12 Co 2i 3.77 .
11 Co 2i 13 Co 2i 4.00 .
11 Co 2i 14 Co 2i 2.57 .
11 Co 2i 15 Zr 2i 2.70 .
11 Co 2i 16 Zr 2i 2.95 .
12 Co 2i 13 Co 2i 2.57 .
12 Co 2i 14 Co 2i 4.00 .
12 Co 2i 15 Zr 2i 2.95 .
12 Co 2i 16 Zr 2i 2.70 .
13 Co 2i 14 Co 2i 2.39 .
13 Co 2i 15 Zr 2i 2.88 .
13 Co 2i 16 Zr 2i 2.84 .
14 Co 2i 15 Zr 2i 2.84 .
14 Co 2i 16 Zr 2i 2.88 .
15 Zr 2i 16 Zr 2i 3.10 .
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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