Material:

Zr2Co10C

ID:

MMD-585

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

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

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

7

Structure search

AGA search


Lattice parameters:

a (Å)

3.7865

b (Å)

3.7865

c (Å)

10.8060

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

154.932

Density (g/cm3)

8.401

Crystal structure visualization:


Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-152.5 meV/atom

Formation energy above hull

77.0 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

9.89 μB/cell

Averaged magnetic moment

0.76 μB/atom

Magnetic polarization, Js = μ0Ms

0.74 T (= 588.9 emu/cm3)

LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.02 MJ/m3 (= 0.02 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.21


Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 C 1b 0.000000 0.000000 0.500000 -0.01 . .
2 Co 2e 0.000000 0.500000 0.500000 -0.12 . .
3 Co 2e 0.500000 0.000000 0.500000 -0.12 . .
4 Co 4i 0.000000 0.500000 0.857210 1.40 . .
5 Co 4i 0.000000 0.500000 0.142790 1.40 . .
6 Co 4i 0.500000 0.000000 0.857210 1.40 . .
7 Co 4i 0.500000 0.000000 0.142790 1.40 . .
8 Co 1c 0.500000 0.500000 0.000000 1.92 . .
9 Co 1a 0.000000 0.000000 0.000000 1.68 . .
10 Co 2g 0.000000 0.000000 0.322640 0.69 . .
11 Co 2g 0.000000 0.000000 0.677360 0.69 . .
12 Zr 2h 0.500000 0.500000 0.316070 -0.14 . .
13 Zr 2h 0.500000 0.500000 0.683930 -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.)

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 C 1b 2 Co 2e 1.89 .
1 C 1b 3 Co 2e 1.89 .
1 C 1b 4 Co 4i 4.30 .
1 C 1b 5 Co 4i 4.30 .
1 C 1b 6 Co 4i 4.30 .
1 C 1b 7 Co 4i 4.30 .
1 C 1b 8 Co 1c 6.03 .
1 C 1b 9 Co 1a 5.40 .
1 C 1b 10 Co 2g 1.92 .
1 C 1b 11 Co 2g 1.92 .
1 C 1b 12 Zr 2h 3.33 .
1 C 1b 13 Zr 2h 3.33 .
2 Co 2e 3 Co 2e 2.68 .
2 Co 2e 4 Co 4i 3.86 .
2 Co 2e 5 Co 4i 3.86 .
2 Co 2e 6 Co 4i 4.70 .
2 Co 2e 7 Co 4i 4.70 .
2 Co 2e 8 Co 1c 5.73 .
2 Co 2e 9 Co 1a 5.73 .
2 Co 2e 10 Co 2g 2.69 .
2 Co 2e 11 Co 2g 2.69 .
2 Co 2e 12 Zr 2h 2.74 .
2 Co 2e 13 Zr 2h 2.74 .
3 Co 2e 4 Co 4i 4.70 .
3 Co 2e 5 Co 4i 4.70 .
3 Co 2e 6 Co 4i 3.86 .
3 Co 2e 7 Co 4i 3.86 .
3 Co 2e 8 Co 1c 5.73 .
3 Co 2e 9 Co 1a 5.73 .
3 Co 2e 10 Co 2g 2.69 .
3 Co 2e 11 Co 2g 2.69 .
3 Co 2e 12 Zr 2h 2.74 .
3 Co 2e 13 Zr 2h 2.74 .
4 Co 4i 5 Co 4i 3.09 .
4 Co 4i 6 Co 4i 2.68 .
4 Co 4i 7 Co 4i 4.09 .
4 Co 4i 8 Co 1c 2.44 .
4 Co 4i 9 Co 1a 2.44 .
4 Co 4i 10 Co 2g 5.37 .
4 Co 4i 11 Co 2g 2.71 .
4 Co 4i 12 Zr 2h 5.31 .
4 Co 4i 13 Zr 2h 2.66 .
5 Co 4i 6 Co 4i 4.09 .
5 Co 4i 7 Co 4i 2.68 .
5 Co 4i 8 Co 1c 2.44 .
5 Co 4i 9 Co 1a 2.44 .
5 Co 4i 10 Co 2g 2.71 .
5 Co 4i 11 Co 2g 5.37 .
5 Co 4i 12 Zr 2h 2.66 .
5 Co 4i 13 Zr 2h 5.31 .
6 Co 4i 7 Co 4i 3.09 .
6 Co 4i 8 Co 1c 2.44 .
6 Co 4i 9 Co 1a 2.44 .
6 Co 4i 10 Co 2g 5.37 .
6 Co 4i 11 Co 2g 2.71 .
6 Co 4i 12 Zr 2h 5.31 .
6 Co 4i 13 Zr 2h 2.66 .
7 Co 4i 8 Co 1c 2.44 .
7 Co 4i 9 Co 1a 2.44 .
7 Co 4i 10 Co 2g 2.71 .
7 Co 4i 11 Co 2g 5.37 .
7 Co 4i 12 Zr 2h 2.66 .
7 Co 4i 13 Zr 2h 5.31 .
8 Co 1c 9 Co 1a 2.68 .
8 Co 1c 10 Co 2g 4.40 .
8 Co 1c 11 Co 2g 4.40 .
8 Co 1c 12 Zr 2h 3.42 .
8 Co 1c 13 Zr 2h 3.42 .
9 Co 1a 10 Co 2g 3.49 .
9 Co 1a 11 Co 2g 3.49 .
9 Co 1a 12 Zr 2h 4.34 .
9 Co 1a 13 Zr 2h 4.34 .
10 Co 2g 11 Co 2g 3.83 .
10 Co 2g 12 Zr 2h 2.68 .
10 Co 2g 13 Zr 2h 4.73 .
11 Co 2g 12 Zr 2h 4.73 .
11 Co 2g 13 Zr 2h 2.68 .
12 Zr 2h 13 Zr 2h 3.98 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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) = (16, 16, 6) 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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