Material:

Zr2Co10C

ID:

MMD-584

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)

3.7845

b (Å)

3.7845

c (Å)

10.7660

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

154.195

Density (g/cm3)

8.441

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-153.1 meV/atom

Formation energy above hull

76.4 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

9.88 μB/cell

Averaged magnetic moment

0.76 μB/atom

Magnetic polarization, Js = μ0Ms

0.75 T (= 596.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.01 MJ/m3 (= -0.01 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.18

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 C 1a 0.000000 0.000000 0.000000 -0.01 . .
2 Co 2g 0.000000 0.000000 0.822040 0.69 . .
3 Co 2g 0.000000 0.000000 0.177960 0.69 . .
4 Co 4i 0.000000 0.500000 0.642460 1.39 . .
5 Co 4i 0.000000 0.500000 0.357540 1.39 . .
6 Co 4i 0.500000 0.000000 0.642460 1.39 . .
7 Co 4i 0.500000 0.000000 0.357540 1.39 . .
8 Co 2f 0.000000 0.500000 0.000000 -0.12 . .
9 Co 2f 0.500000 0.000000 0.000000 -0.12 . .
10 Co 1b 0.000000 0.000000 0.500000 1.68 . .
11 Co 1d 0.500000 0.500000 0.500000 1.92 . .
12 Zr 2h 0.500000 0.500000 0.815560 -0.14 . .
13 Zr 2h 0.500000 0.500000 0.184440 -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 2g 1.92 .
1 C 1a 3 Co 2g 1.92 .
1 C 1a 4 Co 4i 4.29 .
1 C 1a 5 Co 4i 4.29 .
1 C 1a 6 Co 4i 4.29 .
1 C 1a 7 Co 4i 4.29 .
1 C 1a 8 Co 2f 1.89 .
1 C 1a 9 Co 2f 1.89 .
1 C 1a 10 Co 1b 5.38 .
1 C 1a 11 Co 1d 6.01 .
1 C 1a 12 Zr 2h 3.33 .
1 C 1a 13 Zr 2h 3.33 .
2 Co 2g 3 Co 2g 3.83 .
2 Co 2g 4 Co 4i 2.71 .
2 Co 2g 5 Co 4i 5.35 .
2 Co 2g 6 Co 4i 2.71 .
2 Co 2g 7 Co 4i 5.35 .
2 Co 2g 8 Co 2f 2.69 .
2 Co 2g 9 Co 2f 2.69 .
2 Co 2g 10 Co 1b 3.47 .
2 Co 2g 11 Co 1d 4.38 .
2 Co 2g 12 Zr 2h 2.68 .
2 Co 2g 13 Zr 2h 4.73 .
3 Co 2g 4 Co 4i 5.35 .
3 Co 2g 5 Co 4i 2.71 .
3 Co 2g 6 Co 4i 5.35 .
3 Co 2g 7 Co 4i 2.71 .
3 Co 2g 8 Co 2f 2.69 .
3 Co 2g 9 Co 2f 2.69 .
3 Co 2g 10 Co 1b 3.47 .
3 Co 2g 11 Co 1d 4.38 .
3 Co 2g 12 Zr 2h 4.73 .
3 Co 2g 13 Zr 2h 2.68 .
4 Co 4i 5 Co 4i 3.07 .
4 Co 4i 6 Co 4i 2.68 .
4 Co 4i 7 Co 4i 4.07 .
4 Co 4i 8 Co 2f 3.85 .
4 Co 4i 9 Co 2f 4.69 .
4 Co 4i 10 Co 1b 2.44 .
4 Co 4i 11 Co 1d 2.44 .
4 Co 4i 12 Zr 2h 2.66 .
4 Co 4i 13 Zr 2h 5.28 .
5 Co 4i 6 Co 4i 4.07 .
5 Co 4i 7 Co 4i 2.68 .
5 Co 4i 8 Co 2f 3.85 .
5 Co 4i 9 Co 2f 4.69 .
5 Co 4i 10 Co 1b 2.44 .
5 Co 4i 11 Co 1d 2.44 .
5 Co 4i 12 Zr 2h 5.28 .
5 Co 4i 13 Zr 2h 2.66 .
6 Co 4i 7 Co 4i 3.07 .
6 Co 4i 8 Co 2f 4.69 .
6 Co 4i 9 Co 2f 3.85 .
6 Co 4i 10 Co 1b 2.44 .
6 Co 4i 11 Co 1d 2.44 .
6 Co 4i 12 Zr 2h 2.66 .
6 Co 4i 13 Zr 2h 5.28 .
7 Co 4i 8 Co 2f 4.69 .
7 Co 4i 9 Co 2f 3.85 .
7 Co 4i 10 Co 1b 2.44 .
7 Co 4i 11 Co 1d 2.44 .
7 Co 4i 12 Zr 2h 5.28 .
7 Co 4i 13 Zr 2h 2.66 .
8 Co 2f 9 Co 2f 2.68 .
8 Co 2f 10 Co 1b 5.71 .
8 Co 2f 11 Co 1d 5.71 .
8 Co 2f 12 Zr 2h 2.74 .
8 Co 2f 13 Zr 2h 2.74 .
9 Co 2f 10 Co 1b 5.71 .
9 Co 2f 11 Co 1d 5.71 .
9 Co 2f 12 Zr 2h 2.74 .
9 Co 2f 13 Zr 2h 2.74 .
10 Co 1b 11 Co 1d 2.68 .
10 Co 1b 12 Zr 2h 4.32 .
10 Co 1b 13 Zr 2h 4.32 .
11 Co 1d 12 Zr 2h 3.40 .
11 Co 1d 13 Zr 2h 3.40 .
12 Zr 2h 13 Zr 2h 3.97 .
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) = (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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