Material:

Zr2Co10C

ID:

MMD-558

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)

4.7350

b (Å)

8.0591

c (Å)

8.2780

α (deg.)

90.000

β (deg.)

101.608

γ (deg.)

90.000

Volume (Å3)

309.429

Density (g/cm3)

8.412

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

19.62 μB/cell

Averaged magnetic moment

0.75 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

-0.33 MJ/m3 (= -0.64 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.28


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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 C 2a 0.441360 0.000000 0.102830 -0.06 . .
2 C 2a 0.941360 0.500000 0.102830 -0.06 . .
3 Co 4b 0.977530 0.249070 0.510480 1.07 . .
4 Co 4b 0.977530 0.750930 0.510480 1.07 . .
5 Co 4b 0.477530 0.749070 0.510480 1.07 . .
6 Co 4b 0.477530 0.250930 0.510480 1.07 . .
7 Co 4b 0.711520 0.320930 0.006800 1.09 . .
8 Co 4b 0.711520 0.679070 0.006800 1.09 . .
9 Co 4b 0.211520 0.820930 0.006800 1.09 . .
10 Co 4b 0.211520 0.179070 0.006800 1.09 . .
11 Co 4b 0.315500 0.331840 0.768710 1.20 . .
12 Co 4b 0.315500 0.668160 0.768710 1.20 . .
13 Co 4b 0.815500 0.831840 0.768710 1.20 . .
14 Co 4b 0.815500 0.168160 0.768710 1.20 . .
15 Co 4b 0.133030 0.335650 0.254260 0.85 . .
16 Co 4b 0.133030 0.664350 0.254260 0.85 . .
17 Co 4b 0.633030 0.835650 0.254260 0.85 . .
18 Co 4b 0.633030 0.164350 0.254260 0.85 . .
19 Co 2a 0.725510 0.000000 0.516430 1.20 . .
20 Co 2a 0.225510 0.500000 0.516430 1.20 . .
21 Co 2a 0.760790 0.000000 0.005700 0.83 . .
22 Co 2a 0.260790 0.500000 0.005700 0.83 . .
23 Zr 2a 0.298940 0.000000 0.721400 -0.18 . .
24 Zr 2a 0.798940 0.500000 0.721400 -0.18 . .
25 Zr 2a 0.150310 0.000000 0.309800 -0.15 . .
26 Zr 2a 0.650310 0.500000 0.309800 -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 4.67 .
1 C 2a 3 Co 4b 4.29 .
1 C 2a 4 Co 4b 4.29 .
1 C 2a 5 Co 4b 3.91 .
1 C 2a 6 Co 4b 3.91 .
1 C 2a 7 Co 4b 3.06 .
1 C 2a 8 Co 4b 3.06 .
1 C 2a 9 Co 4b 1.88 .
1 C 2a 10 Co 4b 1.88 .
1 C 2a 11 Co 4b 3.81 .
1 C 2a 12 Co 4b 3.81 .
1 C 2a 13 Co 4b 3.82 .
1 C 2a 14 Co 4b 3.82 .
1 C 2a 15 Co 4b 3.43 .
1 C 2a 16 Co 4b 3.43 .
1 C 2a 17 Co 4b 1.92 .
1 C 2a 18 Co 4b 1.92 .
1 C 2a 19 Co 2a 3.42 .
1 C 2a 20 Co 2a 5.51 .
1 C 2a 21 Co 2a 1.85 .
1 C 2a 22 Co 2a 4.16 .
1 C 2a 23 Zr 2a 3.09 .
1 C 2a 24 Zr 2a 5.59 .
1 C 2a 25 Zr 2a 2.41 .
1 C 2a 26 Zr 2a 4.41 .
2 C 2a 3 Co 4b 3.91 .
2 C 2a 4 Co 4b 3.91 .
2 C 2a 5 Co 4b 4.29 .
2 C 2a 6 Co 4b 4.29 .
2 C 2a 7 Co 4b 1.88 .
2 C 2a 8 Co 4b 1.88 .
2 C 2a 9 Co 4b 3.06 .
2 C 2a 10 Co 4b 3.06 .
2 C 2a 11 Co 4b 3.82 .
2 C 2a 12 Co 4b 3.82 .
2 C 2a 13 Co 4b 3.81 .
2 C 2a 14 Co 4b 3.81 .
2 C 2a 15 Co 4b 1.92 .
2 C 2a 16 Co 4b 1.92 .
2 C 2a 17 Co 4b 3.43 .
2 C 2a 18 Co 4b 3.43 .
2 C 2a 19 Co 2a 5.51 .
2 C 2a 20 Co 2a 3.42 .
2 C 2a 21 Co 2a 4.16 .
2 C 2a 22 Co 2a 1.85 .
2 C 2a 23 Zr 2a 5.59 .
2 C 2a 24 Zr 2a 3.09 .
2 C 2a 25 Zr 2a 4.41 .
2 C 2a 26 Zr 2a 2.41 .
3 Co 4b 4 Co 4b 4.01 .
3 Co 4b 5 Co 4b 4.67 .
3 Co 4b 6 Co 4b 2.37 .
3 Co 4b 7 Co 4b 4.15 .
3 Co 4b 8 Co 4b 5.37 .
3 Co 4b 9 Co 4b 5.31 .
3 Co 4b 10 Co 4b 4.07 .
3 Co 4b 11 Co 4b 2.49 .
3 Co 4b 12 Co 4b 4.14 .
3 Co 4b 13 Co 4b 4.14 .
3 Co 4b 14 Co 4b 2.50 .
3 Co 4b 15 Co 4b 2.48 .
3 Co 4b 16 Co 4b 4.11 .
3 Co 4b 17 Co 4b 4.11 .
3 Co 4b 18 Co 4b 2.50 .
3 Co 4b 19 Co 2a 2.34 .
3 Co 4b 20 Co 2a 2.33 .
3 Co 4b 21 Co 2a 4.56 .
3 Co 4b 22 Co 2a 4.53 .
3 Co 4b 23 Zr 2a 2.89 .
3 Co 4b 24 Zr 2a 2.91 .
3 Co 4b 25 Zr 2a 2.83 .
3 Co 4b 26 Zr 2a 2.87 .
4 Co 4b 5 Co 4b 2.37 .
4 Co 4b 6 Co 4b 4.67 .
4 Co 4b 7 Co 4b 5.37 .
4 Co 4b 8 Co 4b 4.15 .
4 Co 4b 9 Co 4b 4.07 .
4 Co 4b 10 Co 4b 5.31 .
4 Co 4b 11 Co 4b 4.14 .
4 Co 4b 12 Co 4b 2.49 .
4 Co 4b 13 Co 4b 2.50 .
4 Co 4b 14 Co 4b 4.14 .
4 Co 4b 15 Co 4b 4.11 .
4 Co 4b 16 Co 4b 2.48 .
4 Co 4b 17 Co 4b 2.50 .
4 Co 4b 18 Co 4b 4.11 .
4 Co 4b 19 Co 2a 2.34 .
4 Co 4b 20 Co 2a 2.33 .
4 Co 4b 21 Co 2a 4.56 .
4 Co 4b 22 Co 2a 4.53 .
4 Co 4b 23 Zr 2a 2.89 .
4 Co 4b 24 Zr 2a 2.91 .
4 Co 4b 25 Zr 2a 2.83 .
4 Co 4b 26 Zr 2a 2.87 .
5 Co 4b 6 Co 4b 4.01 .
5 Co 4b 7 Co 4b 5.31 .
5 Co 4b 8 Co 4b 4.07 .
5 Co 4b 9 Co 4b 4.15 .
5 Co 4b 10 Co 4b 5.37 .
5 Co 4b 11 Co 4b 4.14 .
5 Co 4b 12 Co 4b 2.50 .
5 Co 4b 13 Co 4b 2.49 .
5 Co 4b 14 Co 4b 4.14 .
5 Co 4b 15 Co 4b 4.11 .
5 Co 4b 16 Co 4b 2.50 .
5 Co 4b 17 Co 4b 2.48 .
5 Co 4b 18 Co 4b 4.11 .
5 Co 4b 19 Co 2a 2.33 .
5 Co 4b 20 Co 2a 2.34 .
5 Co 4b 21 Co 2a 4.53 .
5 Co 4b 22 Co 2a 4.56 .
5 Co 4b 23 Zr 2a 2.91 .
5 Co 4b 24 Zr 2a 2.89 .
5 Co 4b 25 Zr 2a 2.87 .
5 Co 4b 26 Zr 2a 2.83 .
6 Co 4b 7 Co 4b 4.07 .
6 Co 4b 8 Co 4b 5.31 .
6 Co 4b 9 Co 4b 5.37 .
6 Co 4b 10 Co 4b 4.15 .
6 Co 4b 11 Co 4b 2.50 .
6 Co 4b 12 Co 4b 4.14 .
6 Co 4b 13 Co 4b 4.14 .
6 Co 4b 14 Co 4b 2.49 .
6 Co 4b 15 Co 4b 2.50 .
6 Co 4b 16 Co 4b 4.11 .
6 Co 4b 17 Co 4b 4.11 .
6 Co 4b 18 Co 4b 2.48 .
6 Co 4b 19 Co 2a 2.33 .
6 Co 4b 20 Co 2a 2.34 .
6 Co 4b 21 Co 2a 4.53 .
6 Co 4b 22 Co 2a 4.56 .
6 Co 4b 23 Zr 2a 2.91 .
6 Co 4b 24 Zr 2a 2.89 .
6 Co 4b 25 Zr 2a 2.87 .
6 Co 4b 26 Zr 2a 2.83 .
7 Co 4b 8 Co 4b 2.89 .
7 Co 4b 9 Co 4b 4.67 .
7 Co 4b 10 Co 4b 2.63 .
7 Co 4b 11 Co 4b 2.43 .
7 Co 4b 12 Co 4b 3.71 .
7 Co 4b 13 Co 4b 4.48 .
7 Co 4b 14 Co 4b 2.46 .
7 Co 4b 15 Co 4b 2.56 .
7 Co 4b 16 Co 4b 3.77 .
7 Co 4b 17 Co 4b 4.46 .
7 Co 4b 18 Co 4b 2.50 .
7 Co 4b 19 Co 2a 4.82 .
7 Co 4b 20 Co 2a 4.48 .
7 Co 4b 21 Co 2a 2.60 .
7 Co 4b 22 Co 2a 2.57 .
7 Co 4b 23 Zr 2a 3.77 .
7 Co 4b 24 Zr 2a 2.87 .
7 Co 4b 25 Zr 2a 3.90 .
7 Co 4b 26 Zr 2a 2.96 .
8 Co 4b 9 Co 4b 2.63 .
8 Co 4b 10 Co 4b 4.67 .
8 Co 4b 11 Co 4b 3.71 .
8 Co 4b 12 Co 4b 2.43 .
8 Co 4b 13 Co 4b 2.46 .
8 Co 4b 14 Co 4b 4.48 .
8 Co 4b 15 Co 4b 3.77 .
8 Co 4b 16 Co 4b 2.56 .
8 Co 4b 17 Co 4b 2.50 .
8 Co 4b 18 Co 4b 4.46 .
8 Co 4b 19 Co 2a 4.82 .
8 Co 4b 20 Co 2a 4.48 .
8 Co 4b 21 Co 2a 2.60 .
8 Co 4b 22 Co 2a 2.57 .
8 Co 4b 23 Zr 2a 3.77 .
8 Co 4b 24 Zr 2a 2.87 .
8 Co 4b 25 Zr 2a 3.90 .
8 Co 4b 26 Zr 2a 2.96 .
9 Co 4b 10 Co 4b 2.89 .
9 Co 4b 11 Co 4b 4.48 .
9 Co 4b 12 Co 4b 2.46 .
9 Co 4b 13 Co 4b 2.43 .
9 Co 4b 14 Co 4b 3.71 .
9 Co 4b 15 Co 4b 4.46 .
9 Co 4b 16 Co 4b 2.50 .
9 Co 4b 17 Co 4b 2.56 .
9 Co 4b 18 Co 4b 3.77 .
9 Co 4b 19 Co 2a 4.48 .
9 Co 4b 20 Co 2a 4.82 .
9 Co 4b 21 Co 2a 2.57 .
9 Co 4b 22 Co 2a 2.60 .
9 Co 4b 23 Zr 2a 2.87 .
9 Co 4b 24 Zr 2a 3.77 .
9 Co 4b 25 Zr 2a 2.96 .
9 Co 4b 26 Zr 2a 3.90 .
10 Co 4b 11 Co 4b 2.46 .
10 Co 4b 12 Co 4b 4.48 .
10 Co 4b 13 Co 4b 3.71 .
10 Co 4b 14 Co 4b 2.43 .
10 Co 4b 15 Co 4b 2.50 .
10 Co 4b 16 Co 4b 4.46 .
10 Co 4b 17 Co 4b 3.77 .
10 Co 4b 18 Co 4b 2.56 .
10 Co 4b 19 Co 2a 4.48 .
10 Co 4b 20 Co 2a 4.82 .
10 Co 4b 21 Co 2a 2.57 .
10 Co 4b 22 Co 2a 2.60 .
10 Co 4b 23 Zr 2a 2.87 .
10 Co 4b 24 Zr 2a 3.77 .
10 Co 4b 25 Zr 2a 2.96 .
10 Co 4b 26 Zr 2a 3.90 .
11 Co 4b 12 Co 4b 2.71 .
11 Co 4b 13 Co 4b 4.67 .
11 Co 4b 14 Co 4b 2.71 .
11 Co 4b 15 Co 4b 4.17 .
11 Co 4b 16 Co 4b 4.96 .
11 Co 4b 17 Co 4b 5.65 .
11 Co 4b 18 Co 4b 4.22 .
11 Co 4b 19 Co 2a 4.11 .
11 Co 4b 20 Co 2a 2.45 .
11 Co 4b 21 Co 2a 3.71 .
11 Co 4b 22 Co 2a 2.44 .
11 Co 4b 23 Zr 2a 2.70 .
11 Co 4b 24 Zr 2a 2.75 .
11 Co 4b 25 Zr 2a 4.58 .
11 Co 4b 26 Zr 2a 4.60 .
12 Co 4b 13 Co 4b 2.71 .
12 Co 4b 14 Co 4b 4.67 .
12 Co 4b 15 Co 4b 4.96 .
12 Co 4b 16 Co 4b 4.17 .
12 Co 4b 17 Co 4b 4.22 .
12 Co 4b 18 Co 4b 5.65 .
12 Co 4b 19 Co 2a 4.11 .
12 Co 4b 20 Co 2a 2.45 .
12 Co 4b 21 Co 2a 3.71 .
12 Co 4b 22 Co 2a 2.44 .
12 Co 4b 23 Zr 2a 2.70 .
12 Co 4b 24 Zr 2a 2.75 .
12 Co 4b 25 Zr 2a 4.58 .
12 Co 4b 26 Zr 2a 4.60 .
13 Co 4b 14 Co 4b 2.71 .
13 Co 4b 15 Co 4b 5.65 .
13 Co 4b 16 Co 4b 4.22 .
13 Co 4b 17 Co 4b 4.17 .
13 Co 4b 18 Co 4b 4.96 .
13 Co 4b 19 Co 2a 2.45 .
13 Co 4b 20 Co 2a 4.11 .
13 Co 4b 21 Co 2a 2.44 .
13 Co 4b 22 Co 2a 3.71 .
13 Co 4b 23 Zr 2a 2.75 .
13 Co 4b 24 Zr 2a 2.70 .
13 Co 4b 25 Zr 2a 4.60 .
13 Co 4b 26 Zr 2a 4.58 .
14 Co 4b 15 Co 4b 4.22 .
14 Co 4b 16 Co 4b 5.65 .
14 Co 4b 17 Co 4b 4.96 .
14 Co 4b 18 Co 4b 4.17 .
14 Co 4b 19 Co 2a 2.45 .
14 Co 4b 20 Co 2a 4.11 .
14 Co 4b 21 Co 2a 2.44 .
14 Co 4b 22 Co 2a 3.71 .
14 Co 4b 23 Zr 2a 2.75 .
14 Co 4b 24 Zr 2a 2.70 .
14 Co 4b 25 Zr 2a 4.60 .
14 Co 4b 26 Zr 2a 4.58 .
15 Co 4b 16 Co 4b 2.65 .
15 Co 4b 17 Co 4b 4.67 .
15 Co 4b 18 Co 4b 2.74 .
15 Co 4b 19 Co 2a 4.18 .
15 Co 4b 20 Co 2a 2.50 .
15 Co 4b 21 Co 2a 3.63 .
15 Co 4b 22 Co 2a 2.62 .
15 Co 4b 23 Zr 2a 4.65 .
15 Co 4b 24 Zr 2a 4.57 .
15 Co 4b 25 Zr 2a 2.74 .
15 Co 4b 26 Zr 2a 2.74 .
16 Co 4b 17 Co 4b 2.74 .
16 Co 4b 18 Co 4b 4.67 .
16 Co 4b 19 Co 2a 4.18 .
16 Co 4b 20 Co 2a 2.50 .
16 Co 4b 21 Co 2a 3.63 .
16 Co 4b 22 Co 2a 2.62 .
16 Co 4b 23 Zr 2a 4.65 .
16 Co 4b 24 Zr 2a 4.57 .
16 Co 4b 25 Zr 2a 2.74 .
16 Co 4b 26 Zr 2a 2.74 .
17 Co 4b 18 Co 4b 2.65 .
17 Co 4b 19 Co 2a 2.50 .
17 Co 4b 20 Co 2a 4.18 .
17 Co 4b 21 Co 2a 2.62 .
17 Co 4b 22 Co 2a 3.63 .
17 Co 4b 23 Zr 2a 4.57 .
17 Co 4b 24 Zr 2a 4.65 .
17 Co 4b 25 Zr 2a 2.74 .
17 Co 4b 26 Zr 2a 2.74 .
18 Co 4b 19 Co 2a 2.50 .
18 Co 4b 20 Co 2a 4.18 .
18 Co 4b 21 Co 2a 2.62 .
18 Co 4b 22 Co 2a 3.63 .
18 Co 4b 23 Zr 2a 4.57 .
18 Co 4b 24 Zr 2a 4.65 .
18 Co 4b 25 Zr 2a 2.74 .
18 Co 4b 26 Zr 2a 2.74 .
19 Co 2a 20 Co 2a 4.67 .
19 Co 2a 21 Co 2a 4.02 .
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 4.36 .
20 Co 2a 21 Co 2a 5.91 .
20 Co 2a 22 Co 2a 4.02 .
20 Co 2a 23 Zr 2a 4.36 .
20 Co 2a 24 Zr 2a 2.89 .
20 Co 2a 25 Zr 2a 4.36 .
20 Co 2a 26 Zr 2a 2.89 .
21 Co 2a 22 Co 2a 4.67 .
21 Co 2a 23 Zr 2a 2.87 .
21 Co 2a 24 Zr 2a 4.69 .
21 Co 2a 25 Zr 2a 2.81 .
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 2.81 .
23 Zr 2a 24 Zr 2a 4.67 .
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 4.67 .
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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