Material:

Zr2Co10C

ID:

MMD-557

Explore database:

Compounds with the same formula: Zr2Co10C (7 entries found)
Compounds with the same elements: Zr-Co-C (55 entries found)

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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

2

The total number of atoms per unit cell

26

The number of inequivalent sites per unit cell

9

Structure search

AGA search


Lattice parameters:

a (Å)

4.7360

b (Å)

8.0628

c (Å)

8.2740

α (deg.)

90.000

β (deg.)

101.596

γ (deg.)

90.000

Volume (Å3)

309.501

Density (g/cm3)

8.410

Crystal structure visualization:


Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-153.0 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

19.64 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

0.71 MJ/m3 (= 1.37 meV/cell)

Magnetic anisotropy constant, Kb-c

0.38 MJ/m3 (= 0.73 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.34 MJ/m3 (= -0.65 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.29


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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 C 2a 0.657590 0.000000 0.103050 -0.06 . .
2 C 2a 0.157590 0.500000 0.103050 -0.06 . .
3 Co 4b 0.927630 0.320480 0.007750 1.10 . .
4 Co 4b 0.927630 0.679520 0.007750 1.10 . .
5 Co 4b 0.427630 0.820480 0.007750 1.10 . .
6 Co 4b 0.427630 0.179520 0.007750 1.10 . .
7 Co 4b 0.349220 0.336220 0.254880 0.86 . .
8 Co 4b 0.349220 0.663780 0.254880 0.86 . .
9 Co 4b 0.849220 0.836220 0.254880 0.86 . .
10 Co 4b 0.849220 0.163780 0.254880 0.86 . .
11 Co 4b 0.193970 0.248750 0.511210 1.08 . .
12 Co 4b 0.193970 0.751250 0.511210 1.08 . .
13 Co 4b 0.693970 0.748750 0.511210 1.08 . .
14 Co 4b 0.693970 0.251250 0.511210 1.08 . .
15 Co 4b 0.031790 0.168390 0.769520 1.20 . .
16 Co 4b 0.031790 0.831610 0.769520 1.20 . .
17 Co 4b 0.531790 0.668390 0.769520 1.20 . .
18 Co 4b 0.531790 0.331610 0.769520 1.20 . .
19 Co 2a 0.941880 0.000000 0.517520 1.20 . .
20 Co 2a 0.441880 0.500000 0.517520 1.20 . .
21 Co 2a 0.979260 0.000000 0.006610 0.83 . .
22 Co 2a 0.479260 0.500000 0.006610 0.83 . .
23 Zr 2a 0.515820 0.000000 0.722690 -0.18 . .
24 Zr 2a 0.015820 0.500000 0.722690 -0.18 . .
25 Zr 2a 0.367130 0.000000 0.310720 -0.15 . .
26 Zr 2a 0.867130 0.500000 0.310720 -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.)

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 C 2a 2 C 2a 4.68 .
1 C 2a 3 Co 4b 3.06 .
1 C 2a 4 Co 4b 3.06 .
1 C 2a 5 Co 4b 1.89 .
1 C 2a 6 Co 4b 1.89 .
1 C 2a 7 Co 4b 3.43 .
1 C 2a 8 Co 4b 3.43 .
1 C 2a 9 Co 4b 1.92 .
1 C 2a 10 Co 4b 1.92 .
1 C 2a 11 Co 4b 4.29 .
1 C 2a 12 Co 4b 4.29 .
1 C 2a 13 Co 4b 3.91 .
1 C 2a 14 Co 4b 3.91 .
1 C 2a 15 Co 4b 3.82 .
1 C 2a 16 Co 4b 3.82 .
1 C 2a 17 Co 4b 3.80 .
1 C 2a 18 Co 4b 3.80 .
1 C 2a 19 Co 2a 3.42 .
1 C 2a 20 Co 2a 5.52 .
1 C 2a 21 Co 2a 1.86 .
1 C 2a 22 Co 2a 4.16 .
1 C 2a 23 Zr 2a 3.08 .
1 C 2a 24 Zr 2a 5.58 .
1 C 2a 25 Zr 2a 2.41 .
1 C 2a 26 Zr 2a 4.42 .
2 C 2a 3 Co 4b 1.89 .
2 C 2a 4 Co 4b 1.89 .
2 C 2a 5 Co 4b 3.06 .
2 C 2a 6 Co 4b 3.06 .
2 C 2a 7 Co 4b 1.92 .
2 C 2a 8 Co 4b 1.92 .
2 C 2a 9 Co 4b 3.43 .
2 C 2a 10 Co 4b 3.43 .
2 C 2a 11 Co 4b 3.91 .
2 C 2a 12 Co 4b 3.91 .
2 C 2a 13 Co 4b 4.29 .
2 C 2a 14 Co 4b 4.29 .
2 C 2a 15 Co 4b 3.80 .
2 C 2a 16 Co 4b 3.80 .
2 C 2a 17 Co 4b 3.82 .
2 C 2a 18 Co 4b 3.82 .
2 C 2a 19 Co 2a 5.52 .
2 C 2a 20 Co 2a 3.42 .
2 C 2a 21 Co 2a 4.16 .
2 C 2a 22 Co 2a 1.86 .
2 C 2a 23 Zr 2a 5.58 .
2 C 2a 24 Zr 2a 3.08 .
2 C 2a 25 Zr 2a 4.42 .
2 C 2a 26 Zr 2a 2.41 .
3 Co 4b 4 Co 4b 2.89 .
3 Co 4b 5 Co 4b 4.68 .
3 Co 4b 6 Co 4b 2.63 .
3 Co 4b 7 Co 4b 2.56 .
3 Co 4b 8 Co 4b 3.77 .
3 Co 4b 9 Co 4b 4.46 .
3 Co 4b 10 Co 4b 2.49 .
3 Co 4b 11 Co 4b 4.14 .
3 Co 4b 12 Co 4b 5.38 .
3 Co 4b 13 Co 4b 5.31 .
3 Co 4b 14 Co 4b 4.07 .
3 Co 4b 15 Co 4b 2.45 .
3 Co 4b 16 Co 4b 4.48 .
3 Co 4b 17 Co 4b 3.71 .
3 Co 4b 18 Co 4b 2.43 .
3 Co 4b 19 Co 2a 4.82 .
3 Co 4b 20 Co 2a 4.48 .
3 Co 4b 21 Co 2a 2.60 .
3 Co 4b 22 Co 2a 2.57 .
3 Co 4b 23 Zr 2a 3.77 .
3 Co 4b 24 Zr 2a 2.87 .
3 Co 4b 25 Zr 2a 3.90 .
3 Co 4b 26 Zr 2a 2.96 .
4 Co 4b 5 Co 4b 2.63 .
4 Co 4b 6 Co 4b 4.68 .
4 Co 4b 7 Co 4b 3.77 .
4 Co 4b 8 Co 4b 2.56 .
4 Co 4b 9 Co 4b 2.49 .
4 Co 4b 10 Co 4b 4.46 .
4 Co 4b 11 Co 4b 5.38 .
4 Co 4b 12 Co 4b 4.14 .
4 Co 4b 13 Co 4b 4.07 .
4 Co 4b 14 Co 4b 5.31 .
4 Co 4b 15 Co 4b 4.48 .
4 Co 4b 16 Co 4b 2.45 .
4 Co 4b 17 Co 4b 2.43 .
4 Co 4b 18 Co 4b 3.71 .
4 Co 4b 19 Co 2a 4.82 .
4 Co 4b 20 Co 2a 4.48 .
4 Co 4b 21 Co 2a 2.60 .
4 Co 4b 22 Co 2a 2.57 .
4 Co 4b 23 Zr 2a 3.77 .
4 Co 4b 24 Zr 2a 2.87 .
4 Co 4b 25 Zr 2a 3.90 .
4 Co 4b 26 Zr 2a 2.96 .
5 Co 4b 6 Co 4b 2.89 .
5 Co 4b 7 Co 4b 4.46 .
5 Co 4b 8 Co 4b 2.49 .
5 Co 4b 9 Co 4b 2.56 .
5 Co 4b 10 Co 4b 3.77 .
5 Co 4b 11 Co 4b 5.31 .
5 Co 4b 12 Co 4b 4.07 .
5 Co 4b 13 Co 4b 4.14 .
5 Co 4b 14 Co 4b 5.38 .
5 Co 4b 15 Co 4b 3.71 .
5 Co 4b 16 Co 4b 2.43 .
5 Co 4b 17 Co 4b 2.45 .
5 Co 4b 18 Co 4b 4.48 .
5 Co 4b 19 Co 2a 4.48 .
5 Co 4b 20 Co 2a 4.82 .
5 Co 4b 21 Co 2a 2.57 .
5 Co 4b 22 Co 2a 2.60 .
5 Co 4b 23 Zr 2a 2.87 .
5 Co 4b 24 Zr 2a 3.77 .
5 Co 4b 25 Zr 2a 2.96 .
5 Co 4b 26 Zr 2a 3.90 .
6 Co 4b 7 Co 4b 2.49 .
6 Co 4b 8 Co 4b 4.46 .
6 Co 4b 9 Co 4b 3.77 .
6 Co 4b 10 Co 4b 2.56 .
6 Co 4b 11 Co 4b 4.07 .
6 Co 4b 12 Co 4b 5.31 .
6 Co 4b 13 Co 4b 5.38 .
6 Co 4b 14 Co 4b 4.14 .
6 Co 4b 15 Co 4b 2.43 .
6 Co 4b 16 Co 4b 3.71 .
6 Co 4b 17 Co 4b 4.48 .
6 Co 4b 18 Co 4b 2.45 .
6 Co 4b 19 Co 2a 4.48 .
6 Co 4b 20 Co 2a 4.82 .
6 Co 4b 21 Co 2a 2.57 .
6 Co 4b 22 Co 2a 2.60 .
6 Co 4b 23 Zr 2a 2.87 .
6 Co 4b 24 Zr 2a 3.77 .
6 Co 4b 25 Zr 2a 2.96 .
6 Co 4b 26 Zr 2a 3.90 .
7 Co 4b 8 Co 4b 2.64 .
7 Co 4b 9 Co 4b 4.68 .
7 Co 4b 10 Co 4b 2.75 .
7 Co 4b 11 Co 4b 2.48 .
7 Co 4b 12 Co 4b 4.11 .
7 Co 4b 13 Co 4b 4.10 .
7 Co 4b 14 Co 4b 2.50 .
7 Co 4b 15 Co 4b 4.22 .
7 Co 4b 16 Co 4b 5.65 .
7 Co 4b 17 Co 4b 4.96 .
7 Co 4b 18 Co 4b 4.17 .
7 Co 4b 19 Co 2a 4.18 .
7 Co 4b 20 Co 2a 2.51 .
7 Co 4b 21 Co 2a 3.63 .
7 Co 4b 22 Co 2a 2.62 .
7 Co 4b 23 Zr 2a 4.66 .
7 Co 4b 24 Zr 2a 4.56 .
7 Co 4b 25 Zr 2a 2.75 .
7 Co 4b 26 Zr 2a 2.74 .
8 Co 4b 9 Co 4b 2.75 .
8 Co 4b 10 Co 4b 4.68 .
8 Co 4b 11 Co 4b 4.11 .
8 Co 4b 12 Co 4b 2.48 .
8 Co 4b 13 Co 4b 2.50 .
8 Co 4b 14 Co 4b 4.10 .
8 Co 4b 15 Co 4b 5.65 .
8 Co 4b 16 Co 4b 4.22 .
8 Co 4b 17 Co 4b 4.17 .
8 Co 4b 18 Co 4b 4.96 .
8 Co 4b 19 Co 2a 4.18 .
8 Co 4b 20 Co 2a 2.51 .
8 Co 4b 21 Co 2a 3.63 .
8 Co 4b 22 Co 2a 2.62 .
8 Co 4b 23 Zr 2a 4.66 .
8 Co 4b 24 Zr 2a 4.56 .
8 Co 4b 25 Zr 2a 2.75 .
8 Co 4b 26 Zr 2a 2.74 .
9 Co 4b 10 Co 4b 2.64 .
9 Co 4b 11 Co 4b 4.10 .
9 Co 4b 12 Co 4b 2.50 .
9 Co 4b 13 Co 4b 2.48 .
9 Co 4b 14 Co 4b 4.11 .
9 Co 4b 15 Co 4b 4.96 .
9 Co 4b 16 Co 4b 4.17 .
9 Co 4b 17 Co 4b 4.22 .
9 Co 4b 18 Co 4b 5.65 .
9 Co 4b 19 Co 2a 2.51 .
9 Co 4b 20 Co 2a 4.18 .
9 Co 4b 21 Co 2a 2.62 .
9 Co 4b 22 Co 2a 3.63 .
9 Co 4b 23 Zr 2a 4.56 .
9 Co 4b 24 Zr 2a 4.66 .
9 Co 4b 25 Zr 2a 2.74 .
9 Co 4b 26 Zr 2a 2.75 .
10 Co 4b 11 Co 4b 2.50 .
10 Co 4b 12 Co 4b 4.10 .
10 Co 4b 13 Co 4b 4.11 .
10 Co 4b 14 Co 4b 2.48 .
10 Co 4b 15 Co 4b 4.17 .
10 Co 4b 16 Co 4b 4.96 .
10 Co 4b 17 Co 4b 5.65 .
10 Co 4b 18 Co 4b 4.22 .
10 Co 4b 19 Co 2a 2.51 .
10 Co 4b 20 Co 2a 4.18 .
10 Co 4b 21 Co 2a 2.62 .
10 Co 4b 22 Co 2a 3.63 .
10 Co 4b 23 Zr 2a 4.56 .
10 Co 4b 24 Zr 2a 4.66 .
10 Co 4b 25 Zr 2a 2.74 .
10 Co 4b 26 Zr 2a 2.75 .
11 Co 4b 12 Co 4b 4.01 .
11 Co 4b 13 Co 4b 4.68 .
11 Co 4b 14 Co 4b 2.37 .
11 Co 4b 15 Co 4b 2.50 .
11 Co 4b 16 Co 4b 4.14 .
11 Co 4b 17 Co 4b 4.15 .
11 Co 4b 18 Co 4b 2.49 .
11 Co 4b 19 Co 2a 2.34 .
11 Co 4b 20 Co 2a 2.34 .
11 Co 4b 21 Co 2a 4.56 .
11 Co 4b 22 Co 2a 4.53 .
11 Co 4b 23 Zr 2a 2.89 .
11 Co 4b 24 Zr 2a 2.91 .
11 Co 4b 25 Zr 2a 2.83 .
11 Co 4b 26 Zr 2a 2.87 .
12 Co 4b 13 Co 4b 2.37 .
12 Co 4b 14 Co 4b 4.68 .
12 Co 4b 15 Co 4b 4.14 .
12 Co 4b 16 Co 4b 2.50 .
12 Co 4b 17 Co 4b 2.49 .
12 Co 4b 18 Co 4b 4.15 .
12 Co 4b 19 Co 2a 2.34 .
12 Co 4b 20 Co 2a 2.34 .
12 Co 4b 21 Co 2a 4.56 .
12 Co 4b 22 Co 2a 4.53 .
12 Co 4b 23 Zr 2a 2.89 .
12 Co 4b 24 Zr 2a 2.91 .
12 Co 4b 25 Zr 2a 2.83 .
12 Co 4b 26 Zr 2a 2.87 .
13 Co 4b 14 Co 4b 4.01 .
13 Co 4b 15 Co 4b 4.15 .
13 Co 4b 16 Co 4b 2.49 .
13 Co 4b 17 Co 4b 2.50 .
13 Co 4b 18 Co 4b 4.14 .
13 Co 4b 19 Co 2a 2.34 .
13 Co 4b 20 Co 2a 2.34 .
13 Co 4b 21 Co 2a 4.53 .
13 Co 4b 22 Co 2a 4.56 .
13 Co 4b 23 Zr 2a 2.91 .
13 Co 4b 24 Zr 2a 2.89 .
13 Co 4b 25 Zr 2a 2.87 .
13 Co 4b 26 Zr 2a 2.83 .
14 Co 4b 15 Co 4b 2.49 .
14 Co 4b 16 Co 4b 4.15 .
14 Co 4b 17 Co 4b 4.14 .
14 Co 4b 18 Co 4b 2.50 .
14 Co 4b 19 Co 2a 2.34 .
14 Co 4b 20 Co 2a 2.34 .
14 Co 4b 21 Co 2a 4.53 .
14 Co 4b 22 Co 2a 4.56 .
14 Co 4b 23 Zr 2a 2.91 .
14 Co 4b 24 Zr 2a 2.89 .
14 Co 4b 25 Zr 2a 2.87 .
14 Co 4b 26 Zr 2a 2.83 .
15 Co 4b 16 Co 4b 2.72 .
15 Co 4b 17 Co 4b 4.68 .
15 Co 4b 18 Co 4b 2.71 .
15 Co 4b 19 Co 2a 2.45 .
15 Co 4b 20 Co 2a 4.11 .
15 Co 4b 21 Co 2a 2.44 .
15 Co 4b 22 Co 2a 3.72 .
15 Co 4b 23 Zr 2a 2.75 .
15 Co 4b 24 Zr 2a 2.70 .
15 Co 4b 25 Zr 2a 4.60 .
15 Co 4b 26 Zr 2a 4.58 .
16 Co 4b 17 Co 4b 2.71 .
16 Co 4b 18 Co 4b 4.68 .
16 Co 4b 19 Co 2a 2.45 .
16 Co 4b 20 Co 2a 4.11 .
16 Co 4b 21 Co 2a 2.44 .
16 Co 4b 22 Co 2a 3.72 .
16 Co 4b 23 Zr 2a 2.75 .
16 Co 4b 24 Zr 2a 2.70 .
16 Co 4b 25 Zr 2a 4.60 .
16 Co 4b 26 Zr 2a 4.58 .
17 Co 4b 18 Co 4b 2.72 .
17 Co 4b 19 Co 2a 4.11 .
17 Co 4b 20 Co 2a 2.45 .
17 Co 4b 21 Co 2a 3.72 .
17 Co 4b 22 Co 2a 2.44 .
17 Co 4b 23 Zr 2a 2.70 .
17 Co 4b 24 Zr 2a 2.75 .
17 Co 4b 25 Zr 2a 4.58 .
17 Co 4b 26 Zr 2a 4.60 .
18 Co 4b 19 Co 2a 4.11 .
18 Co 4b 20 Co 2a 2.45 .
18 Co 4b 21 Co 2a 3.72 .
18 Co 4b 22 Co 2a 2.44 .
18 Co 4b 23 Zr 2a 2.70 .
18 Co 4b 24 Zr 2a 2.75 .
18 Co 4b 25 Zr 2a 4.58 .
18 Co 4b 26 Zr 2a 4.60 .
19 Co 2a 20 Co 2a 4.68 .
19 Co 2a 21 Co 2a 4.01 .
19 Co 2a 22 Co 2a 5.91 .
19 Co 2a 23 Zr 2a 2.89 .
19 Co 2a 24 Zr 2a 4.36 .
19 Co 2a 25 Zr 2a 2.89 .
19 Co 2a 26 Zr 2a 4.37 .
20 Co 2a 21 Co 2a 5.91 .
20 Co 2a 22 Co 2a 4.01 .
20 Co 2a 23 Zr 2a 4.36 .
20 Co 2a 24 Zr 2a 2.89 .
20 Co 2a 25 Zr 2a 4.37 .
20 Co 2a 26 Zr 2a 2.89 .
21 Co 2a 22 Co 2a 4.68 .
21 Co 2a 23 Zr 2a 2.87 .
21 Co 2a 24 Zr 2a 4.69 .
21 Co 2a 25 Zr 2a 2.80 .
21 Co 2a 26 Zr 2a 4.84 .
22 Co 2a 23 Zr 2a 4.69 .
22 Co 2a 24 Zr 2a 2.87 .
22 Co 2a 25 Zr 2a 4.84 .
22 Co 2a 26 Zr 2a 2.80 .
23 Zr 2a 24 Zr 2a 4.68 .
23 Zr 2a 25 Zr 2a 3.34 .
23 Zr 2a 26 Zr 2a 5.74 .
24 Zr 2a 25 Zr 2a 5.74 .
24 Zr 2a 26 Zr 2a 3.34 .
25 Zr 2a 26 Zr 2a 4.68 .
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) = (12, 6, 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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