Material:

Zr2Co10C

ID:

MMD-586

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

2

The total number of atoms per unit cell

26

The number of inequivalent sites per unit cell

7

Structure search

AGA search

Lattice parameters:

a (Å)

5.3916

b (Å)

5.3649

c (Å)

10.7270

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

310.282

Density (g/cm3)

8.389

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-151.6 meV/atom

Formation energy above hull

77.9 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

19.72 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

-0.08 MJ/m3 (= -0.15 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.09 MJ/m3 (= -0.18 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.01 MJ/m3 (= -0.03 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.42

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 C 2a 0.000000 0.000000 0.000000 -0.01 . .
2 C 2a 0.500000 0.500000 0.000000 -0.01 . .
3 Co 8i 0.250000 0.250000 0.641980 1.40 . .
4 Co 8i 0.750000 0.750000 0.358020 1.40 . .
5 Co 8i 0.750000 0.750000 0.641980 1.40 . .
6 Co 8i 0.250000 0.250000 0.358020 1.40 . .
7 Co 8i 0.750000 0.250000 0.358020 1.40 . .
8 Co 8i 0.250000 0.750000 0.641980 1.40 . .
9 Co 8i 0.250000 0.750000 0.358020 1.40 . .
10 Co 8i 0.750000 0.250000 0.641980 1.40 . .
11 Co 4f 0.250000 0.250000 0.000000 -0.16 . .
12 Co 4f 0.750000 0.750000 0.000000 -0.16 . .
13 Co 4f 0.750000 0.250000 0.000000 -0.16 . .
14 Co 4f 0.250000 0.750000 0.000000 -0.16 . .
15 Co 4g 0.000000 0.000000 0.179800 0.73 . .
16 Co 4g 0.000000 0.000000 0.820200 0.73 . .
17 Co 4g 0.500000 0.500000 0.179800 0.73 . .
18 Co 4g 0.500000 0.500000 0.820200 0.73 . .
19 Co 2b 0.000000 0.000000 0.500000 1.70 . .
20 Co 2b 0.500000 0.500000 0.500000 1.70 . .
21 Co 2d 0.500000 0.000000 0.500000 1.92 . .
22 Co 2d 0.000000 0.500000 0.500000 1.92 . .
23 Zr 4h 0.000000 0.500000 0.815280 -0.14 . .
24 Zr 4h 0.000000 0.500000 0.184720 -0.14 . .
25 Zr 4h 0.500000 0.000000 0.815280 -0.14 . .
26 Zr 4h 0.500000 0.000000 0.184720 -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 2a 2 C 2a 3.80 .
1 C 2a 3 Co 8i 4.29 .
1 C 2a 4 Co 8i 4.29 .
1 C 2a 5 Co 8i 4.29 .
1 C 2a 6 Co 8i 4.29 .
1 C 2a 7 Co 8i 4.29 .
1 C 2a 8 Co 8i 4.29 .
1 C 2a 9 Co 8i 4.29 .
1 C 2a 10 Co 8i 4.29 .
1 C 2a 11 Co 4f 1.90 .
1 C 2a 12 Co 4f 1.90 .
1 C 2a 13 Co 4f 1.90 .
1 C 2a 14 Co 4f 1.90 .
1 C 2a 15 Co 4g 1.93 .
1 C 2a 16 Co 4g 1.93 .
1 C 2a 17 Co 4g 4.26 .
1 C 2a 18 Co 4g 4.26 .
1 C 2a 19 Co 2b 5.36 .
1 C 2a 20 Co 2b 6.57 .
1 C 2a 21 Co 2d 6.00 .
1 C 2a 22 Co 2d 6.00 .
1 C 2a 23 Zr 4h 3.33 .
1 C 2a 24 Zr 4h 3.33 .
1 C 2a 25 Zr 4h 3.35 .
1 C 2a 26 Zr 4h 3.35 .
2 C 2a 3 Co 8i 4.29 .
2 C 2a 4 Co 8i 4.29 .
2 C 2a 5 Co 8i 4.29 .
2 C 2a 6 Co 8i 4.29 .
2 C 2a 7 Co 8i 4.29 .
2 C 2a 8 Co 8i 4.29 .
2 C 2a 9 Co 8i 4.29 .
2 C 2a 10 Co 8i 4.29 .
2 C 2a 11 Co 4f 1.90 .
2 C 2a 12 Co 4f 1.90 .
2 C 2a 13 Co 4f 1.90 .
2 C 2a 14 Co 4f 1.90 .
2 C 2a 15 Co 4g 4.26 .
2 C 2a 16 Co 4g 4.26 .
2 C 2a 17 Co 4g 1.93 .
2 C 2a 18 Co 4g 1.93 .
2 C 2a 19 Co 2b 6.57 .
2 C 2a 20 Co 2b 5.36 .
2 C 2a 21 Co 2d 6.00 .
2 C 2a 22 Co 2d 6.00 .
2 C 2a 23 Zr 4h 3.35 .
2 C 2a 24 Zr 4h 3.35 .
2 C 2a 25 Zr 4h 3.33 .
2 C 2a 26 Zr 4h 3.33 .
3 Co 8i 4 Co 8i 4.87 .
3 Co 8i 5 Co 8i 3.80 .
3 Co 8i 6 Co 8i 3.05 .
3 Co 8i 7 Co 8i 4.07 .
3 Co 8i 8 Co 8i 2.68 .
3 Co 8i 9 Co 8i 4.06 .
3 Co 8i 10 Co 8i 2.70 .
3 Co 8i 11 Co 4f 3.84 .
3 Co 8i 12 Co 4f 5.40 .
3 Co 8i 13 Co 4f 4.69 .
3 Co 8i 14 Co 4f 4.68 .
3 Co 8i 15 Co 4g 5.31 .
3 Co 8i 16 Co 4g 2.70 .
3 Co 8i 17 Co 4g 5.31 .
3 Co 8i 18 Co 4g 2.70 .
3 Co 8i 19 Co 2b 2.44 .
3 Co 8i 20 Co 2b 2.44 .
3 Co 8i 21 Co 2d 2.44 .
3 Co 8i 22 Co 2d 2.44 .
3 Co 8i 23 Zr 4h 2.66 .
3 Co 8i 24 Zr 4h 5.26 .
3 Co 8i 25 Zr 4h 2.66 .
3 Co 8i 26 Zr 4h 5.26 .
4 Co 8i 5 Co 8i 3.05 .
4 Co 8i 6 Co 8i 3.80 .
4 Co 8i 7 Co 8i 2.68 .
4 Co 8i 8 Co 8i 4.07 .
4 Co 8i 9 Co 8i 2.70 .
4 Co 8i 10 Co 8i 4.06 .
4 Co 8i 11 Co 4f 5.40 .
4 Co 8i 12 Co 4f 3.84 .
4 Co 8i 13 Co 4f 4.68 .
4 Co 8i 14 Co 4f 4.69 .
4 Co 8i 15 Co 4g 2.70 .
4 Co 8i 16 Co 4g 5.31 .
4 Co 8i 17 Co 4g 2.70 .
4 Co 8i 18 Co 4g 5.31 .
4 Co 8i 19 Co 2b 2.44 .
4 Co 8i 20 Co 2b 2.44 .
4 Co 8i 21 Co 2d 2.44 .
4 Co 8i 22 Co 2d 2.44 .
4 Co 8i 23 Zr 4h 5.26 .
4 Co 8i 24 Zr 4h 2.66 .
4 Co 8i 25 Zr 4h 5.26 .
4 Co 8i 26 Zr 4h 2.66 .
5 Co 8i 6 Co 8i 4.87 .
5 Co 8i 7 Co 8i 4.06 .
5 Co 8i 8 Co 8i 2.70 .
5 Co 8i 9 Co 8i 4.07 .
5 Co 8i 10 Co 8i 2.68 .
5 Co 8i 11 Co 4f 5.40 .
5 Co 8i 12 Co 4f 3.84 .
5 Co 8i 13 Co 4f 4.68 .
5 Co 8i 14 Co 4f 4.69 .
5 Co 8i 15 Co 4g 5.31 .
5 Co 8i 16 Co 4g 2.70 .
5 Co 8i 17 Co 4g 5.31 .
5 Co 8i 18 Co 4g 2.70 .
5 Co 8i 19 Co 2b 2.44 .
5 Co 8i 20 Co 2b 2.44 .
5 Co 8i 21 Co 2d 2.44 .
5 Co 8i 22 Co 2d 2.44 .
5 Co 8i 23 Zr 4h 2.66 .
5 Co 8i 24 Zr 4h 5.26 .
5 Co 8i 25 Zr 4h 2.66 .
5 Co 8i 26 Zr 4h 5.26 .
6 Co 8i 7 Co 8i 2.70 .
6 Co 8i 8 Co 8i 4.06 .
6 Co 8i 9 Co 8i 2.68 .
6 Co 8i 10 Co 8i 4.07 .
6 Co 8i 11 Co 4f 3.84 .
6 Co 8i 12 Co 4f 5.40 .
6 Co 8i 13 Co 4f 4.69 .
6 Co 8i 14 Co 4f 4.68 .
6 Co 8i 15 Co 4g 2.70 .
6 Co 8i 16 Co 4g 5.31 .
6 Co 8i 17 Co 4g 2.70 .
6 Co 8i 18 Co 4g 5.31 .
6 Co 8i 19 Co 2b 2.44 .
6 Co 8i 20 Co 2b 2.44 .
6 Co 8i 21 Co 2d 2.44 .
6 Co 8i 22 Co 2d 2.44 .
6 Co 8i 23 Zr 4h 5.26 .
6 Co 8i 24 Zr 4h 2.66 .
6 Co 8i 25 Zr 4h 5.26 .
6 Co 8i 26 Zr 4h 2.66 .
7 Co 8i 8 Co 8i 4.87 .
7 Co 8i 9 Co 8i 3.80 .
7 Co 8i 10 Co 8i 3.05 .
7 Co 8i 11 Co 4f 4.69 .
7 Co 8i 12 Co 4f 4.68 .
7 Co 8i 13 Co 4f 3.84 .
7 Co 8i 14 Co 4f 5.40 .
7 Co 8i 15 Co 4g 2.70 .
7 Co 8i 16 Co 4g 5.31 .
7 Co 8i 17 Co 4g 2.70 .
7 Co 8i 18 Co 4g 5.31 .
7 Co 8i 19 Co 2b 2.44 .
7 Co 8i 20 Co 2b 2.44 .
7 Co 8i 21 Co 2d 2.44 .
7 Co 8i 22 Co 2d 2.44 .
7 Co 8i 23 Zr 4h 5.26 .
7 Co 8i 24 Zr 4h 2.66 .
7 Co 8i 25 Zr 4h 5.26 .
7 Co 8i 26 Zr 4h 2.66 .
8 Co 8i 9 Co 8i 3.05 .
8 Co 8i 10 Co 8i 3.80 .
8 Co 8i 11 Co 4f 4.68 .
8 Co 8i 12 Co 4f 4.69 .
8 Co 8i 13 Co 4f 5.40 .
8 Co 8i 14 Co 4f 3.84 .
8 Co 8i 15 Co 4g 5.31 .
8 Co 8i 16 Co 4g 2.70 .
8 Co 8i 17 Co 4g 5.31 .
8 Co 8i 18 Co 4g 2.70 .
8 Co 8i 19 Co 2b 2.44 .
8 Co 8i 20 Co 2b 2.44 .
8 Co 8i 21 Co 2d 2.44 .
8 Co 8i 22 Co 2d 2.44 .
8 Co 8i 23 Zr 4h 2.66 .
8 Co 8i 24 Zr 4h 5.26 .
8 Co 8i 25 Zr 4h 2.66 .
8 Co 8i 26 Zr 4h 5.26 .
9 Co 8i 10 Co 8i 4.87 .
9 Co 8i 11 Co 4f 4.68 .
9 Co 8i 12 Co 4f 4.69 .
9 Co 8i 13 Co 4f 5.40 .
9 Co 8i 14 Co 4f 3.84 .
9 Co 8i 15 Co 4g 2.70 .
9 Co 8i 16 Co 4g 5.31 .
9 Co 8i 17 Co 4g 2.70 .
9 Co 8i 18 Co 4g 5.31 .
9 Co 8i 19 Co 2b 2.44 .
9 Co 8i 20 Co 2b 2.44 .
9 Co 8i 21 Co 2d 2.44 .
9 Co 8i 22 Co 2d 2.44 .
9 Co 8i 23 Zr 4h 5.26 .
9 Co 8i 24 Zr 4h 2.66 .
9 Co 8i 25 Zr 4h 5.26 .
9 Co 8i 26 Zr 4h 2.66 .
10 Co 8i 11 Co 4f 4.69 .
10 Co 8i 12 Co 4f 4.68 .
10 Co 8i 13 Co 4f 3.84 .
10 Co 8i 14 Co 4f 5.40 .
10 Co 8i 15 Co 4g 5.31 .
10 Co 8i 16 Co 4g 2.70 .
10 Co 8i 17 Co 4g 5.31 .
10 Co 8i 18 Co 4g 2.70 .
10 Co 8i 19 Co 2b 2.44 .
10 Co 8i 20 Co 2b 2.44 .
10 Co 8i 21 Co 2d 2.44 .
10 Co 8i 22 Co 2d 2.44 .
10 Co 8i 23 Zr 4h 2.66 .
10 Co 8i 24 Zr 4h 5.26 .
10 Co 8i 25 Zr 4h 2.66 .
10 Co 8i 26 Zr 4h 5.26 .
11 Co 4f 12 Co 4f 3.80 .
11 Co 4f 13 Co 4f 2.70 .
11 Co 4f 14 Co 4f 2.68 .
11 Co 4f 15 Co 4g 2.71 .
11 Co 4f 16 Co 4g 2.71 .
11 Co 4f 17 Co 4g 2.71 .
11 Co 4f 18 Co 4g 2.71 .
11 Co 4f 19 Co 2b 5.69 .
11 Co 4f 20 Co 2b 5.69 .
11 Co 4f 21 Co 2d 5.69 .
11 Co 4f 22 Co 2d 5.69 .
11 Co 4f 23 Zr 4h 2.75 .
11 Co 4f 24 Zr 4h 2.75 .
11 Co 4f 25 Zr 4h 2.75 .
11 Co 4f 26 Zr 4h 2.75 .
12 Co 4f 13 Co 4f 2.68 .
12 Co 4f 14 Co 4f 2.70 .
12 Co 4f 15 Co 4g 2.71 .
12 Co 4f 16 Co 4g 2.71 .
12 Co 4f 17 Co 4g 2.71 .
12 Co 4f 18 Co 4g 2.71 .
12 Co 4f 19 Co 2b 5.69 .
12 Co 4f 20 Co 2b 5.69 .
12 Co 4f 21 Co 2d 5.69 .
12 Co 4f 22 Co 2d 5.69 .
12 Co 4f 23 Zr 4h 2.75 .
12 Co 4f 24 Zr 4h 2.75 .
12 Co 4f 25 Zr 4h 2.75 .
12 Co 4f 26 Zr 4h 2.75 .
13 Co 4f 14 Co 4f 3.80 .
13 Co 4f 15 Co 4g 2.71 .
13 Co 4f 16 Co 4g 2.71 .
13 Co 4f 17 Co 4g 2.71 .
13 Co 4f 18 Co 4g 2.71 .
13 Co 4f 19 Co 2b 5.69 .
13 Co 4f 20 Co 2b 5.69 .
13 Co 4f 21 Co 2d 5.69 .
13 Co 4f 22 Co 2d 5.69 .
13 Co 4f 23 Zr 4h 2.75 .
13 Co 4f 24 Zr 4h 2.75 .
13 Co 4f 25 Zr 4h 2.75 .
13 Co 4f 26 Zr 4h 2.75 .
14 Co 4f 15 Co 4g 2.71 .
14 Co 4f 16 Co 4g 2.71 .
14 Co 4f 17 Co 4g 2.71 .
14 Co 4f 18 Co 4g 2.71 .
14 Co 4f 19 Co 2b 5.69 .
14 Co 4f 20 Co 2b 5.69 .
14 Co 4f 21 Co 2d 5.69 .
14 Co 4f 22 Co 2d 5.69 .
14 Co 4f 23 Zr 4h 2.75 .
14 Co 4f 24 Zr 4h 2.75 .
14 Co 4f 25 Zr 4h 2.75 .
14 Co 4f 26 Zr 4h 2.75 .
15 Co 4g 16 Co 4g 3.86 .
15 Co 4g 17 Co 4g 3.80 .
15 Co 4g 18 Co 4g 5.42 .
15 Co 4g 19 Co 2b 3.43 .
15 Co 4g 20 Co 2b 5.12 .
15 Co 4g 21 Co 2d 4.37 .
15 Co 4g 22 Co 2d 4.36 .
15 Co 4g 23 Zr 4h 4.74 .
15 Co 4g 24 Zr 4h 2.68 .
15 Co 4g 25 Zr 4h 4.75 .
15 Co 4g 26 Zr 4h 2.70 .
16 Co 4g 17 Co 4g 5.42 .
16 Co 4g 18 Co 4g 3.80 .
16 Co 4g 19 Co 2b 3.43 .
16 Co 4g 20 Co 2b 5.12 .
16 Co 4g 21 Co 2d 4.37 .
16 Co 4g 22 Co 2d 4.36 .
16 Co 4g 23 Zr 4h 2.68 .
16 Co 4g 24 Zr 4h 4.74 .
16 Co 4g 25 Zr 4h 2.70 .
16 Co 4g 26 Zr 4h 4.75 .
17 Co 4g 18 Co 4g 3.86 .
17 Co 4g 19 Co 2b 5.12 .
17 Co 4g 20 Co 2b 3.43 .
17 Co 4g 21 Co 2d 4.36 .
17 Co 4g 22 Co 2d 4.37 .
17 Co 4g 23 Zr 4h 4.75 .
17 Co 4g 24 Zr 4h 2.70 .
17 Co 4g 25 Zr 4h 4.74 .
17 Co 4g 26 Zr 4h 2.68 .
18 Co 4g 19 Co 2b 5.12 .
18 Co 4g 20 Co 2b 3.43 .
18 Co 4g 21 Co 2d 4.36 .
18 Co 4g 22 Co 2d 4.37 .
18 Co 4g 23 Zr 4h 2.70 .
18 Co 4g 24 Zr 4h 4.75 .
18 Co 4g 25 Zr 4h 2.68 .
18 Co 4g 26 Zr 4h 4.74 .
19 Co 2b 20 Co 2b 3.80 .
19 Co 2b 21 Co 2d 2.70 .
19 Co 2b 22 Co 2d 2.68 .
19 Co 2b 23 Zr 4h 4.32 .
19 Co 2b 24 Zr 4h 4.32 .
19 Co 2b 25 Zr 4h 4.32 .
19 Co 2b 26 Zr 4h 4.32 .
20 Co 2b 21 Co 2d 2.68 .
20 Co 2b 22 Co 2d 2.70 .
20 Co 2b 23 Zr 4h 4.32 .
20 Co 2b 24 Zr 4h 4.32 .
20 Co 2b 25 Zr 4h 4.32 .
20 Co 2b 26 Zr 4h 4.32 .
21 Co 2d 22 Co 2d 3.80 .
21 Co 2d 23 Zr 4h 5.09 .
21 Co 2d 24 Zr 4h 5.09 .
21 Co 2d 25 Zr 4h 3.38 .
21 Co 2d 26 Zr 4h 3.38 .
22 Co 2d 23 Zr 4h 3.38 .
22 Co 2d 24 Zr 4h 3.38 .
22 Co 2d 25 Zr 4h 5.09 .
22 Co 2d 26 Zr 4h 5.09 .
23 Zr 4h 24 Zr 4h 3.96 .
23 Zr 4h 25 Zr 4h 3.80 .
23 Zr 4h 26 Zr 4h 5.49 .
24 Zr 4h 25 Zr 4h 5.49 .
24 Zr 4h 26 Zr 4h 3.80 .
25 Zr 4h 26 Zr 4h 3.96 .
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) = (12, 12, 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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