Material:

Zr10C9

ID:

MMD-1690

Explore database:

Compounds with the same formula: Zr10C9 (1 entry found)
Compounds with the same elements: Zr-C (6 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

monoclinic

Space group number

15

Hermann-Mauguin

C2/c

Hall

-C 2yc

Point group

2/m

Structure data:

Normalized formula

Zr10C9

The number of formula units per unit cell

2

The total number of atoms per unit cell

38

The number of inequivalent sites per unit cell

10

Structure search

MP

Lattice parameters:

a (Å)

8.8425

b (Å)

8.8425

c (Å)

11.0897

α (deg.)

62.977

β (deg.)

117.023

γ (deg.)

135.468

Volume (Å3)

529.768

Density (g/cm3)

6.396

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-910.3 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Zr10C9

1 entry found

Compounds with the same elements: Zr-C

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 4f 0.223707 0.521586 0.052564 0.00 . .
2 Zr 4f 0.721232 0.033085 0.043541 0.00 . .
3 Zr 4f 0.564510 0.668911 0.351640 0.00 . .
4 Zr 4f 0.435490 0.331089 0.648360 0.00 . .
5 Zr 4f 0.278768 0.966915 0.956459 0.00 . .
6 Zr 4f 0.081618 0.185648 0.354617 0.00 . .
7 Zr 4f 0.123838 0.627678 0.249708 0.00 . .
8 Zr 4f 0.918382 0.814352 0.645383 0.00 . .
9 Zr 4f 0.966915 0.278768 0.543541 0.00 . .
10 Zr 4f 0.776293 0.478414 0.947436 0.00 . .
11 Zr 4f 0.627678 0.123838 0.250292 0.00 . .
12 Zr 4f 0.814352 0.918382 0.854617 0.00 . .
13 Zr 4f 0.478414 0.776293 0.552564 0.00 . .
14 Zr 4f 0.668911 0.564510 0.148360 0.00 . .
15 Zr 4f 0.521586 0.223707 0.447436 0.00 . .
16 Zr 4f 0.331089 0.435490 0.851640 0.00 . .
17 Zr 4f 0.372322 0.876162 0.749708 0.00 . .
18 Zr 4f 0.185648 0.081618 0.145383 0.00 . .
19 Zr 4f 0.033085 0.721232 0.456459 0.00 . .
20 Zr 4f 0.876162 0.372322 0.750292 0.00 . .
21 C 4f 0.076041 0.678947 0.849872 -0.00 . .
22 C 4f 0.923959 0.321053 0.150128 -0.00 . .
23 C 4f 0.575239 0.172606 0.852294 -0.00 . .
24 C 4f 0.776721 0.975320 0.450036 -0.00 . .
25 C 4f 0.424761 0.827394 0.147706 -0.00 . .
26 C 4f 0.623356 0.623356 0.750000 -0.00 . .
27 C 4f 0.275308 0.471594 0.448739 -0.00 . .
28 C 4f 0.471594 0.275308 0.051261 -0.00 . .
29 C 4f 0.321053 0.923959 0.349872 -0.00 . .
30 C 4f 0.172606 0.575239 0.647706 -0.00 . .
31 C 4f 0.975320 0.776721 0.049964 -0.00 . .
32 C 4f 0.827394 0.424761 0.352294 -0.00 . .
33 C 2e 0.024680 0.223279 0.950036 -0.00 . .
34 C 2e 0.678947 0.076041 0.650128 -0.00 . .
35 C 4f 0.724692 0.528406 0.551261 -0.00 . .
36 C 4f 0.528406 0.724692 0.948739 -0.00 . .
37 C 4f 0.376644 0.376644 0.250000 -0.00 . .
38 C 4f 0.223279 0.024680 0.549964 -0.00 . .
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 Zr 4f 2 Zr 4f 3.32 .
1 Zr 4f 3 Zr 4f 3.32 .
1 Zr 4f 4 Zr 4f 5.76 .
1 Zr 4f 5 Zr 4f 3.29 .
1 Zr 4f 6 Zr 4f 3.33 .
1 Zr 4f 7 Zr 4f 3.35 .
1 Zr 4f 8 Zr 4f 4.76 .
1 Zr 4f 9 Zr 4f 5.75 .
1 Zr 4f 10 Zr 4f 3.35 .
1 Zr 4f 11 Zr 4f 4.69 .
1 Zr 4f 12 Zr 4f 4.66 .
1 Zr 4f 13 Zr 4f 5.80 .
1 Zr 4f 14 Zr 4f 3.35 .
1 Zr 4f 15 Zr 4f 4.69 .
1 Zr 4f 16 Zr 4f 3.31 .
1 Zr 4f 17 Zr 4f 3.38 .
1 Zr 4f 18 Zr 4f 3.33 .
1 Zr 4f 19 Zr 4f 5.76 .
1 Zr 4f 20 Zr 4f 3.36 .
1 Zr 4f 21 C 4f 2.40 .
1 Zr 4f 22 C 4f 2.35 .
1 Zr 4f 23 C 4f 4.09 .
1 Zr 4f 24 C 4f 5.26 .
1 Zr 4f 25 C 4f 2.37 .
1 Zr 4f 26 C 4f 5.30 .
1 Zr 4f 27 C 4f 4.05 .
1 Zr 4f 28 C 4f 4.05 .
1 Zr 4f 29 C 4f 5.25 .
1 Zr 4f 30 C 4f 4.14 .
1 Zr 4f 31 C 4f 4.11 .
1 Zr 4f 32 C 4f 5.27 .
1 Zr 4f 33 C 2e 2.37 .
1 Zr 4f 34 C 2e 5.29 .
1 Zr 4f 35 C 4f 5.28 .
1 Zr 4f 36 C 4f 2.42 .
1 Zr 4f 37 C 4f 2.34 .
1 Zr 4f 38 C 4f 5.26 .
2 Zr 4f 3 Zr 4f 3.45 .
2 Zr 4f 4 Zr 4f 4.63 .
2 Zr 4f 5 Zr 4f 3.22 .
2 Zr 4f 6 Zr 4f 3.46 .
2 Zr 4f 7 Zr 4f 4.73 .
2 Zr 4f 8 Zr 4f 5.69 .
2 Zr 4f 9 Zr 4f 5.78 .
2 Zr 4f 10 Zr 4f 3.29 .
2 Zr 4f 11 Zr 4f 3.31 .
2 Zr 4f 12 Zr 4f 3.28 .
2 Zr 4f 13 Zr 4f 5.75 .
2 Zr 4f 14 Zr 4f 3.48 .
2 Zr 4f 15 Zr 4f 5.76 .
2 Zr 4f 16 Zr 4f 4.68 .
2 Zr 4f 17 Zr 4f 3.31 .
2 Zr 4f 18 Zr 4f 3.47 .
2 Zr 4f 19 Zr 4f 4.91 .
2 Zr 4f 20 Zr 4f 3.28 .
2 Zr 4f 21 C 4f 4.06 .
2 Zr 4f 22 C 4f 2.32 .
2 Zr 4f 23 C 4f 2.26 .
2 Zr 4f 24 C 4f 4.13 .
2 Zr 4f 25 C 4f 2.36 .
2 Zr 4f 26 C 4f 5.20 .
2 Zr 4f 27 C 4f 5.29 .
2 Zr 4f 28 C 4f 4.07 .
2 Zr 4f 29 C 4f 5.30 .
2 Zr 4f 30 C 4f 5.26 .
2 Zr 4f 31 C 4f 4.14 .
2 Zr 4f 32 C 4f 5.27 .
2 Zr 4f 33 C 2e 2.37 .
2 Zr 4f 34 C 2e 4.07 .
2 Zr 4f 35 C 4f 5.22 .
2 Zr 4f 36 C 4f 2.41 .
2 Zr 4f 37 C 4f 4.15 .
2 Zr 4f 38 C 4f 5.23 .
3 Zr 4f 4 Zr 4f 3.27 .
3 Zr 4f 5 Zr 4f 4.63 .
3 Zr 4f 6 Zr 4f 3.24 .
3 Zr 4f 7 Zr 4f 3.31 .
3 Zr 4f 8 Zr 4f 3.30 .
3 Zr 4f 9 Zr 4f 4.68 .
3 Zr 4f 10 Zr 4f 5.76 .
3 Zr 4f 11 Zr 4f 3.32 .
3 Zr 4f 12 Zr 4f 5.76 .
3 Zr 4f 13 Zr 4f 3.31 .
3 Zr 4f 14 Zr 4f 3.43 .
3 Zr 4f 15 Zr 4f 3.35 .
3 Zr 4f 16 Zr 4f 5.76 .
3 Zr 4f 17 Zr 4f 5.76 .
3 Zr 4f 18 Zr 4f 4.74 .
3 Zr 4f 19 Zr 4f 3.48 .
3 Zr 4f 20 Zr 4f 4.77 .
3 Zr 4f 21 C 4f 5.28 .
3 Zr 4f 22 C 4f 4.05 .
3 Zr 4f 23 C 4f 5.29 .
3 Zr 4f 24 C 4f 2.37 .
3 Zr 4f 25 C 4f 2.38 .
3 Zr 4f 26 C 4f 4.07 .
3 Zr 4f 27 C 4f 2.28 .
3 Zr 4f 28 C 4f 5.28 .
3 Zr 4f 29 C 4f 4.07 .
3 Zr 4f 30 C 4f 5.22 .
3 Zr 4f 31 C 4f 5.25 .
3 Zr 4f 32 C 4f 4.15 .
3 Zr 4f 33 C 2e 5.29 .
3 Zr 4f 34 C 2e 5.25 .
3 Zr 4f 35 C 4f 2.37 .
3 Zr 4f 36 C 4f 4.15 .
3 Zr 4f 37 C 4f 2.35 .
3 Zr 4f 38 C 4f 4.07 .
4 Zr 4f 5 Zr 4f 3.45 .
4 Zr 4f 6 Zr 4f 3.30 .
4 Zr 4f 7 Zr 4f 4.77 .
4 Zr 4f 8 Zr 4f 3.24 .
4 Zr 4f 9 Zr 4f 3.48 .
4 Zr 4f 10 Zr 4f 3.32 .
4 Zr 4f 11 Zr 4f 5.76 .
4 Zr 4f 12 Zr 4f 4.74 .
4 Zr 4f 13 Zr 4f 3.35 .
4 Zr 4f 14 Zr 4f 5.76 .
4 Zr 4f 15 Zr 4f 3.31 .
4 Zr 4f 16 Zr 4f 3.43 .
4 Zr 4f 17 Zr 4f 3.32 .
4 Zr 4f 18 Zr 4f 5.76 .
4 Zr 4f 19 Zr 4f 4.68 .
4 Zr 4f 20 Zr 4f 3.31 .
4 Zr 4f 21 C 4f 4.05 .
4 Zr 4f 22 C 4f 5.28 .
4 Zr 4f 23 C 4f 2.38 .
4 Zr 4f 24 C 4f 4.07 .
4 Zr 4f 25 C 4f 5.29 .
4 Zr 4f 26 C 4f 2.35 .
4 Zr 4f 27 C 4f 2.37 .
4 Zr 4f 28 C 4f 4.15 .
4 Zr 4f 29 C 4f 5.25 .
4 Zr 4f 30 C 4f 4.15 .
4 Zr 4f 31 C 4f 5.29 .
4 Zr 4f 32 C 4f 5.22 .
4 Zr 4f 33 C 2e 5.25 .
4 Zr 4f 34 C 2e 4.07 .
4 Zr 4f 35 C 4f 2.28 .
4 Zr 4f 36 C 4f 5.28 .
4 Zr 4f 37 C 4f 4.07 .
4 Zr 4f 38 C 4f 2.37 .
5 Zr 4f 6 Zr 4f 5.69 .
5 Zr 4f 7 Zr 4f 3.28 .
5 Zr 4f 8 Zr 4f 3.46 .
5 Zr 4f 9 Zr 4f 4.91 .
5 Zr 4f 10 Zr 4f 3.32 .
5 Zr 4f 11 Zr 4f 3.31 .
5 Zr 4f 12 Zr 4f 3.47 .
5 Zr 4f 13 Zr 4f 5.76 .
5 Zr 4f 14 Zr 4f 4.68 .
5 Zr 4f 15 Zr 4f 5.75 .
5 Zr 4f 16 Zr 4f 3.48 .
5 Zr 4f 17 Zr 4f 3.31 .
5 Zr 4f 18 Zr 4f 3.28 .
5 Zr 4f 19 Zr 4f 5.78 .
5 Zr 4f 20 Zr 4f 4.73 .
5 Zr 4f 21 C 4f 2.32 .
5 Zr 4f 22 C 4f 4.06 .
5 Zr 4f 23 C 4f 2.36 .
5 Zr 4f 24 C 4f 5.23 .
5 Zr 4f 25 C 4f 2.26 .
5 Zr 4f 26 C 4f 4.15 .
5 Zr 4f 27 C 4f 5.22 .
5 Zr 4f 28 C 4f 2.41 .
5 Zr 4f 29 C 4f 4.07 .
5 Zr 4f 30 C 4f 5.27 .
5 Zr 4f 31 C 4f 2.37 .
5 Zr 4f 32 C 4f 5.26 .
5 Zr 4f 33 C 2e 4.14 .
5 Zr 4f 34 C 2e 5.30 .
5 Zr 4f 35 C 4f 5.29 .
5 Zr 4f 36 C 4f 4.07 .
5 Zr 4f 37 C 4f 5.20 .
5 Zr 4f 38 C 4f 4.13 .
6 Zr 4f 7 Zr 4f 3.31 .
6 Zr 4f 8 Zr 4f 3.33 .
6 Zr 4f 9 Zr 4f 3.28 .
6 Zr 4f 10 Zr 4f 4.76 .
6 Zr 4f 11 Zr 4f 3.31 .
6 Zr 4f 12 Zr 4f 5.83 .
6 Zr 4f 13 Zr 4f 4.66 .
6 Zr 4f 14 Zr 4f 4.74 .
6 Zr 4f 15 Zr 4f 3.33 .
6 Zr 4f 16 Zr 4f 5.76 .
6 Zr 4f 17 Zr 4f 4.71 .
6 Zr 4f 18 Zr 4f 3.49 .
6 Zr 4f 19 Zr 4f 3.47 .
6 Zr 4f 20 Zr 4f 5.78 .
6 Zr 4f 21 C 4f 5.27 .
6 Zr 4f 22 C 4f 2.36 .
6 Zr 4f 23 C 4f 5.27 .
6 Zr 4f 24 C 4f 2.35 .
6 Zr 4f 25 C 4f 4.08 .
6 Zr 4f 26 C 4f 5.20 .
6 Zr 4f 27 C 4f 2.24 .
6 Zr 4f 28 C 4f 5.30 .
6 Zr 4f 29 C 4f 4.13 .
6 Zr 4f 30 C 4f 5.19 .
6 Zr 4f 31 C 4f 5.26 .
6 Zr 4f 32 C 4f 4.02 .
6 Zr 4f 33 C 2e 4.16 .
6 Zr 4f 34 C 2e 5.21 .
6 Zr 4f 35 C 4f 4.05 .
6 Zr 4f 36 C 4f 5.33 .
6 Zr 4f 37 C 4f 2.39 .
6 Zr 4f 38 C 4f 2.36 .
7 Zr 4f 8 Zr 4f 5.78 .
7 Zr 4f 9 Zr 4f 3.31 .
7 Zr 4f 10 Zr 4f 3.36 .
7 Zr 4f 11 Zr 4f 3.35 .
7 Zr 4f 12 Zr 4f 4.71 .
7 Zr 4f 13 Zr 4f 3.38 .
7 Zr 4f 14 Zr 4f 3.32 .
7 Zr 4f 15 Zr 4f 4.69 .
7 Zr 4f 16 Zr 4f 5.76 .
7 Zr 4f 17 Zr 4f 5.79 .
7 Zr 4f 18 Zr 4f 3.31 .
7 Zr 4f 19 Zr 4f 3.31 .
7 Zr 4f 20 Zr 4f 5.77 .
7 Zr 4f 21 C 4f 4.10 .
7 Zr 4f 22 C 4f 2.41 .
7 Zr 4f 23 C 4f 5.28 .
7 Zr 4f 24 C 4f 4.12 .
7 Zr 4f 25 C 4f 2.39 .
7 Zr 4f 26 C 4f 5.29 .
7 Zr 4f 27 C 4f 2.40 .
7 Zr 4f 28 C 4f 4.08 .
7 Zr 4f 29 C 4f 2.35 .
7 Zr 4f 30 C 4f 4.07 .
7 Zr 4f 31 C 4f 2.35 .
7 Zr 4f 32 C 4f 2.35 .
7 Zr 4f 33 C 2e 5.25 .
7 Zr 4f 34 C 2e 5.27 .
7 Zr 4f 35 C 4f 5.29 .
7 Zr 4f 36 C 4f 5.24 .
7 Zr 4f 37 C 4f 4.12 .
7 Zr 4f 38 C 4f 5.27 .
8 Zr 4f 9 Zr 4f 3.47 .
8 Zr 4f 10 Zr 4f 3.33 .
8 Zr 4f 11 Zr 4f 4.71 .
8 Zr 4f 12 Zr 4f 3.49 .
8 Zr 4f 13 Zr 4f 3.33 .
8 Zr 4f 14 Zr 4f 5.76 .
8 Zr 4f 15 Zr 4f 4.66 .
8 Zr 4f 16 Zr 4f 4.74 .
8 Zr 4f 17 Zr 4f 3.31 .
8 Zr 4f 18 Zr 4f 5.83 .
8 Zr 4f 19 Zr 4f 3.28 .
8 Zr 4f 20 Zr 4f 3.31 .
8 Zr 4f 21 C 4f 2.36 .
8 Zr 4f 22 C 4f 5.27 .
8 Zr 4f 23 C 4f 4.08 .
8 Zr 4f 24 C 4f 2.36 .
8 Zr 4f 25 C 4f 5.27 .
8 Zr 4f 26 C 4f 2.39 .
8 Zr 4f 27 C 4f 4.05 .
8 Zr 4f 28 C 4f 5.33 .
8 Zr 4f 29 C 4f 5.21 .
8 Zr 4f 30 C 4f 4.02 .
8 Zr 4f 31 C 4f 4.16 .
8 Zr 4f 32 C 4f 5.19 .
8 Zr 4f 33 C 2e 5.26 .
8 Zr 4f 34 C 2e 4.13 .
8 Zr 4f 35 C 4f 2.24 .
8 Zr 4f 36 C 4f 5.30 .
8 Zr 4f 37 C 4f 5.20 .
8 Zr 4f 38 C 4f 2.35 .
9 Zr 4f 10 Zr 4f 5.76 .
9 Zr 4f 11 Zr 4f 3.28 .
9 Zr 4f 12 Zr 4f 3.46 .
9 Zr 4f 13 Zr 4f 3.32 .
9 Zr 4f 14 Zr 4f 4.63 .
9 Zr 4f 15 Zr 4f 3.29 .
9 Zr 4f 16 Zr 4f 3.45 .
9 Zr 4f 17 Zr 4f 4.73 .
9 Zr 4f 18 Zr 4f 5.69 .
9 Zr 4f 19 Zr 4f 3.22 .
9 Zr 4f 20 Zr 4f 3.31 .
9 Zr 4f 21 C 4f 5.30 .
9 Zr 4f 22 C 4f 4.07 .
9 Zr 4f 23 C 4f 5.27 .
9 Zr 4f 24 C 4f 2.37 .
9 Zr 4f 25 C 4f 5.26 .
9 Zr 4f 26 C 4f 4.15 .
9 Zr 4f 27 C 4f 2.41 .
9 Zr 4f 28 C 4f 5.22 .
9 Zr 4f 29 C 4f 4.06 .
9 Zr 4f 30 C 4f 2.36 .
9 Zr 4f 31 C 4f 5.23 .
9 Zr 4f 32 C 4f 2.26 .
9 Zr 4f 33 C 2e 4.13 .
9 Zr 4f 34 C 2e 2.32 .
9 Zr 4f 35 C 4f 4.07 .
9 Zr 4f 36 C 4f 5.29 .
9 Zr 4f 37 C 4f 5.20 .
9 Zr 4f 38 C 4f 4.14 .
10 Zr 4f 11 Zr 4f 3.38 .
10 Zr 4f 12 Zr 4f 3.33 .
10 Zr 4f 13 Zr 4f 4.69 .
10 Zr 4f 14 Zr 4f 3.31 .
10 Zr 4f 15 Zr 4f 5.80 .
10 Zr 4f 16 Zr 4f 3.35 .
10 Zr 4f 17 Zr 4f 4.69 .
10 Zr 4f 18 Zr 4f 4.66 .
10 Zr 4f 19 Zr 4f 5.75 .
10 Zr 4f 20 Zr 4f 3.35 .
10 Zr 4f 21 C 4f 2.35 .
10 Zr 4f 22 C 4f 2.40 .
10 Zr 4f 23 C 4f 2.37 .
10 Zr 4f 24 C 4f 5.26 .
10 Zr 4f 25 C 4f 4.09 .
10 Zr 4f 26 C 4f 2.34 .
10 Zr 4f 27 C 4f 5.28 .
10 Zr 4f 28 C 4f 2.42 .
10 Zr 4f 29 C 4f 5.29 .
10 Zr 4f 30 C 4f 5.27 .
10 Zr 4f 31 C 4f 2.37 .
10 Zr 4f 32 C 4f 4.14 .
10 Zr 4f 33 C 2e 4.11 .
10 Zr 4f 34 C 2e 5.25 .
10 Zr 4f 35 C 4f 4.05 .
10 Zr 4f 36 C 4f 4.05 .
10 Zr 4f 37 C 4f 5.30 .
10 Zr 4f 38 C 4f 5.26 .
11 Zr 4f 12 Zr 4f 5.78 .
11 Zr 4f 13 Zr 4f 3.36 .
11 Zr 4f 14 Zr 4f 3.31 .
11 Zr 4f 15 Zr 4f 3.35 .
11 Zr 4f 16 Zr 4f 4.77 .
11 Zr 4f 17 Zr 4f 5.77 .
11 Zr 4f 18 Zr 4f 3.31 .
11 Zr 4f 19 Zr 4f 4.73 .
11 Zr 4f 20 Zr 4f 5.79 .
11 Zr 4f 21 C 4f 5.27 .
11 Zr 4f 22 C 4f 2.35 .
11 Zr 4f 23 C 4f 4.07 .
11 Zr 4f 24 C 4f 2.35 .
11 Zr 4f 25 C 4f 2.35 .
11 Zr 4f 26 C 4f 5.29 .
11 Zr 4f 27 C 4f 4.08 .
11 Zr 4f 28 C 4f 2.40 .
11 Zr 4f 29 C 4f 2.41 .
11 Zr 4f 30 C 4f 5.28 .
11 Zr 4f 31 C 4f 4.12 .
11 Zr 4f 32 C 4f 2.39 .
11 Zr 4f 33 C 2e 5.27 .
11 Zr 4f 34 C 2e 4.10 .
11 Zr 4f 35 C 4f 5.24 .
11 Zr 4f 36 C 4f 5.29 .
11 Zr 4f 37 C 4f 4.12 .
11 Zr 4f 38 C 4f 5.25 .
12 Zr 4f 13 Zr 4f 3.33 .
12 Zr 4f 14 Zr 4f 3.30 .
12 Zr 4f 15 Zr 4f 4.76 .
12 Zr 4f 16 Zr 4f 3.24 .
12 Zr 4f 17 Zr 4f 3.31 .
12 Zr 4f 18 Zr 4f 3.33 .
12 Zr 4f 19 Zr 4f 5.69 .
12 Zr 4f 20 Zr 4f 3.31 .
12 Zr 4f 21 C 4f 4.13 .
12 Zr 4f 22 C 4f 5.21 .
12 Zr 4f 23 C 4f 4.02 .
12 Zr 4f 24 C 4f 4.16 .
12 Zr 4f 25 C 4f 5.19 .
12 Zr 4f 26 C 4f 2.39 .
12 Zr 4f 27 C 4f 5.33 .
12 Zr 4f 28 C 4f 4.05 .
12 Zr 4f 29 C 4f 5.27 .
12 Zr 4f 30 C 4f 4.08 .
12 Zr 4f 31 C 4f 2.36 .
12 Zr 4f 32 C 4f 5.27 .
12 Zr 4f 33 C 2e 2.35 .
12 Zr 4f 34 C 2e 2.36 .
12 Zr 4f 35 C 4f 5.30 .
12 Zr 4f 36 C 4f 2.24 .
12 Zr 4f 37 C 4f 5.20 .
12 Zr 4f 38 C 4f 5.26 .
13 Zr 4f 14 Zr 4f 5.76 .
13 Zr 4f 15 Zr 4f 3.35 .
13 Zr 4f 16 Zr 4f 3.32 .
13 Zr 4f 17 Zr 4f 3.35 .
13 Zr 4f 18 Zr 4f 4.76 .
13 Zr 4f 19 Zr 4f 3.29 .
13 Zr 4f 20 Zr 4f 4.69 .
13 Zr 4f 21 C 4f 5.25 .
13 Zr 4f 22 C 4f 5.29 .
13 Zr 4f 23 C 4f 5.27 .
13 Zr 4f 24 C 4f 2.37 .
13 Zr 4f 25 C 4f 4.14 .
13 Zr 4f 26 C 4f 2.34 .
13 Zr 4f 27 C 4f 2.42 .
13 Zr 4f 28 C 4f 5.28 .
13 Zr 4f 29 C 4f 2.40 .
13 Zr 4f 30 C 4f 2.37 .
13 Zr 4f 31 C 4f 5.26 .
13 Zr 4f 32 C 4f 4.09 .
13 Zr 4f 33 C 2e 5.26 .
13 Zr 4f 34 C 2e 2.35 .
13 Zr 4f 35 C 4f 4.05 .
13 Zr 4f 36 C 4f 4.05 .
13 Zr 4f 37 C 4f 5.30 .
13 Zr 4f 38 C 4f 4.11 .
14 Zr 4f 15 Zr 4f 3.32 .
14 Zr 4f 16 Zr 4f 3.27 .
14 Zr 4f 17 Zr 4f 4.77 .
14 Zr 4f 18 Zr 4f 3.24 .
14 Zr 4f 19 Zr 4f 3.45 .
14 Zr 4f 20 Zr 4f 5.76 .
14 Zr 4f 21 C 4f 5.25 .
14 Zr 4f 22 C 4f 4.07 .
14 Zr 4f 23 C 4f 5.22 .
14 Zr 4f 24 C 4f 5.25 .
14 Zr 4f 25 C 4f 4.15 .
14 Zr 4f 26 C 4f 4.07 .
14 Zr 4f 27 C 4f 5.28 .
14 Zr 4f 28 C 4f 2.28 .
14 Zr 4f 29 C 4f 4.05 .
14 Zr 4f 30 C 4f 5.29 .
14 Zr 4f 31 C 4f 2.37 .
14 Zr 4f 32 C 4f 2.38 .
14 Zr 4f 33 C 2e 4.07 .
14 Zr 4f 34 C 2e 5.28 .
14 Zr 4f 35 C 4f 4.15 .
14 Zr 4f 36 C 4f 2.37 .
14 Zr 4f 37 C 4f 2.35 .
14 Zr 4f 38 C 4f 5.29 .
15 Zr 4f 16 Zr 4f 5.76 .
15 Zr 4f 17 Zr 4f 3.36 .
15 Zr 4f 18 Zr 4f 3.33 .
15 Zr 4f 19 Zr 4f 3.32 .
15 Zr 4f 20 Zr 4f 3.38 .
15 Zr 4f 21 C 4f 5.29 .
15 Zr 4f 22 C 4f 5.25 .
15 Zr 4f 23 C 4f 4.14 .
15 Zr 4f 24 C 4f 4.11 .
15 Zr 4f 25 C 4f 5.27 .
15 Zr 4f 26 C 4f 5.30 .
15 Zr 4f 27 C 4f 4.05 .
15 Zr 4f 28 C 4f 4.05 .
15 Zr 4f 29 C 4f 2.35 .
15 Zr 4f 30 C 4f 4.09 .
15 Zr 4f 31 C 4f 5.26 .
15 Zr 4f 32 C 4f 2.37 .
15 Zr 4f 33 C 2e 5.26 .
15 Zr 4f 34 C 2e 2.40 .
15 Zr 4f 35 C 4f 2.42 .
15 Zr 4f 36 C 4f 5.28 .
15 Zr 4f 37 C 4f 2.34 .
15 Zr 4f 38 C 4f 2.37 .
16 Zr 4f 17 Zr 4f 3.31 .
16 Zr 4f 18 Zr 4f 3.30 .
16 Zr 4f 19 Zr 4f 4.63 .
16 Zr 4f 20 Zr 4f 3.32 .
16 Zr 4f 21 C 4f 4.07 .
16 Zr 4f 22 C 4f 5.25 .
16 Zr 4f 23 C 4f 4.15 .
16 Zr 4f 24 C 4f 5.29 .
16 Zr 4f 25 C 4f 5.22 .
16 Zr 4f 26 C 4f 2.35 .
16 Zr 4f 27 C 4f 4.15 .
16 Zr 4f 28 C 4f 2.37 .
16 Zr 4f 29 C 4f 5.28 .
16 Zr 4f 30 C 4f 2.38 .
16 Zr 4f 31 C 4f 4.07 .
16 Zr 4f 32 C 4f 5.29 .
16 Zr 4f 33 C 2e 2.37 .
16 Zr 4f 34 C 2e 4.05 .
16 Zr 4f 35 C 4f 5.28 .
16 Zr 4f 36 C 4f 2.28 .
16 Zr 4f 37 C 4f 4.07 .
16 Zr 4f 38 C 4f 5.25 .
17 Zr 4f 18 Zr 4f 5.78 .
17 Zr 4f 19 Zr 4f 3.28 .
17 Zr 4f 20 Zr 4f 3.35 .
17 Zr 4f 21 C 4f 2.35 .
17 Zr 4f 22 C 4f 5.27 .
17 Zr 4f 23 C 4f 2.35 .
17 Zr 4f 24 C 4f 5.25 .
17 Zr 4f 25 C 4f 4.07 .
17 Zr 4f 26 C 4f 4.12 .
17 Zr 4f 27 C 4f 5.24 .
17 Zr 4f 28 C 4f 5.29 .
17 Zr 4f 29 C 4f 4.10 .
17 Zr 4f 30 C 4f 2.39 .
17 Zr 4f 31 C 4f 5.27 .
17 Zr 4f 32 C 4f 5.28 .
17 Zr 4f 33 C 2e 4.12 .
17 Zr 4f 34 C 2e 2.41 .
17 Zr 4f 35 C 4f 4.08 .
17 Zr 4f 36 C 4f 2.40 .
17 Zr 4f 37 C 4f 5.29 .
17 Zr 4f 38 C 4f 2.35 .
18 Zr 4f 19 Zr 4f 3.46 .
18 Zr 4f 20 Zr 4f 4.71 .
18 Zr 4f 21 C 4f 5.21 .
18 Zr 4f 22 C 4f 4.13 .
18 Zr 4f 23 C 4f 5.19 .
18 Zr 4f 24 C 4f 5.26 .
18 Zr 4f 25 C 4f 4.02 .
18 Zr 4f 26 C 4f 5.20 .
18 Zr 4f 27 C 4f 5.30 .
18 Zr 4f 28 C 4f 2.24 .
18 Zr 4f 29 C 4f 2.36 .
18 Zr 4f 30 C 4f 5.27 .
18 Zr 4f 31 C 4f 2.35 .
18 Zr 4f 32 C 4f 4.08 .
18 Zr 4f 33 C 2e 2.36 .
18 Zr 4f 34 C 2e 5.27 .
18 Zr 4f 35 C 4f 5.33 .
18 Zr 4f 36 C 4f 4.05 .
18 Zr 4f 37 C 4f 2.39 .
18 Zr 4f 38 C 4f 4.16 .
19 Zr 4f 20 Zr 4f 3.31 .
19 Zr 4f 21 C 4f 4.07 .
19 Zr 4f 22 C 4f 5.30 .
19 Zr 4f 23 C 4f 5.26 .
19 Zr 4f 24 C 4f 4.14 .
19 Zr 4f 25 C 4f 5.27 .
19 Zr 4f 26 C 4f 5.20 .
19 Zr 4f 27 C 4f 4.07 .
19 Zr 4f 28 C 4f 5.29 .
19 Zr 4f 29 C 4f 2.32 .
19 Zr 4f 30 C 4f 2.26 .
19 Zr 4f 31 C 4f 4.13 .
19 Zr 4f 32 C 4f 2.36 .
19 Zr 4f 33 C 2e 5.23 .
19 Zr 4f 34 C 2e 4.06 .
19 Zr 4f 35 C 4f 2.41 .
19 Zr 4f 36 C 4f 5.22 .
19 Zr 4f 37 C 4f 4.15 .
19 Zr 4f 38 C 4f 2.37 .
20 Zr 4f 21 C 4f 2.41 .
20 Zr 4f 22 C 4f 4.10 .
20 Zr 4f 23 C 4f 2.39 .
20 Zr 4f 24 C 4f 5.27 .
20 Zr 4f 25 C 4f 5.28 .
20 Zr 4f 26 C 4f 4.12 .
20 Zr 4f 27 C 4f 5.29 .
20 Zr 4f 28 C 4f 5.24 .
20 Zr 4f 29 C 4f 5.27 .
20 Zr 4f 30 C 4f 2.35 .
20 Zr 4f 31 C 4f 5.25 .
20 Zr 4f 32 C 4f 4.07 .
20 Zr 4f 33 C 2e 2.35 .
20 Zr 4f 34 C 2e 2.35 .
20 Zr 4f 35 C 4f 2.40 .
20 Zr 4f 36 C 4f 4.08 .
20 Zr 4f 37 C 4f 5.29 .
20 Zr 4f 38 C 4f 4.12 .
21 C 4f 22 C 4f 3.37 .
21 C 4f 23 C 4f 3.33 .
21 C 4f 24 C 4f 4.71 .
21 C 4f 25 C 4f 3.32 .
21 C 4f 26 C 4f 3.34 .
21 C 4f 27 C 4f 5.76 .
21 C 4f 28 C 4f 4.73 .
21 C 4f 29 C 4f 5.78 .
21 C 4f 30 C 4f 3.36 .
21 C 4f 31 C 4f 3.33 .
21 C 4f 32 C 4f 5.79 .
21 C 4f 33 C 2e 3.38 .
21 C 4f 34 C 2e 4.76 .
21 C 4f 35 C 4f 3.34 .
21 C 4f 36 C 4f 3.39 .
21 C 4f 37 C 4f 4.75 .
21 C 4f 38 C 4f 3.34 .
22 C 4f 23 C 4f 3.32 .
22 C 4f 24 C 4f 3.34 .
22 C 4f 25 C 4f 3.33 .
22 C 4f 26 C 4f 4.75 .
22 C 4f 27 C 4f 3.34 .
22 C 4f 28 C 4f 3.39 .
22 C 4f 29 C 4f 4.76 .
22 C 4f 30 C 4f 5.79 .
22 C 4f 31 C 4f 3.38 .
22 C 4f 32 C 4f 3.36 .
22 C 4f 33 C 2e 3.33 .
22 C 4f 34 C 2e 5.78 .
22 C 4f 35 C 4f 5.76 .
22 C 4f 36 C 4f 4.73 .
22 C 4f 37 C 4f 3.34 .
22 C 4f 38 C 4f 4.71 .
23 C 4f 24 C 4f 5.77 .
23 C 4f 25 C 4f 3.30 .
23 C 4f 26 C 4f 3.36 .
23 C 4f 27 C 4f 4.74 .
23 C 4f 28 C 4f 3.37 .
23 C 4f 29 C 4f 5.79 .
23 C 4f 30 C 4f 4.74 .
23 C 4f 31 C 4f 4.72 .
23 C 4f 32 C 4f 5.80 .
23 C 4f 33 C 2e 3.34 .
23 C 4f 34 C 2e 3.36 .
23 C 4f 35 C 4f 3.37 .
23 C 4f 36 C 4f 3.35 .
23 C 4f 37 C 4f 5.77 .
23 C 4f 38 C 4f 3.37 .
24 C 4f 25 C 4f 3.37 .
24 C 4f 26 C 4f 3.36 .
24 C 4f 27 C 4f 3.33 .
24 C 4f 28 C 4f 4.75 .
24 C 4f 29 C 4f 3.38 .
24 C 4f 30 C 4f 4.72 .
24 C 4f 31 C 4f 5.80 .
24 C 4f 32 C 4f 3.34 .
24 C 4f 33 C 2e 5.79 .
24 C 4f 34 C 2e 3.33 .
24 C 4f 35 C 4f 3.31 .
24 C 4f 36 C 4f 5.77 .
24 C 4f 37 C 4f 4.72 .
24 C 4f 38 C 4f 3.32 .
25 C 4f 26 C 4f 5.77 .
25 C 4f 27 C 4f 3.37 .
25 C 4f 28 C 4f 3.35 .
25 C 4f 29 C 4f 3.36 .
25 C 4f 30 C 4f 5.80 .
25 C 4f 31 C 4f 3.34 .
25 C 4f 32 C 4f 4.74 .
25 C 4f 33 C 2e 4.72 .
25 C 4f 34 C 2e 5.79 .
25 C 4f 35 C 4f 4.74 .
25 C 4f 36 C 4f 3.37 .
25 C 4f 37 C 4f 3.36 .
25 C 4f 38 C 4f 5.77 .
26 C 4f 27 C 4f 3.36 .
26 C 4f 28 C 4f 3.36 .
26 C 4f 29 C 4f 4.75 .
26 C 4f 30 C 4f 3.36 .
26 C 4f 31 C 4f 3.36 .
26 C 4f 32 C 4f 5.77 .
26 C 4f 33 C 2e 4.72 .
26 C 4f 34 C 2e 3.34 .
26 C 4f 35 C 4f 3.30 .
26 C 4f 36 C 4f 3.30 .
26 C 4f 37 C 4f 5.79 .
26 C 4f 38 C 4f 4.72 .
27 C 4f 28 C 4f 5.82 .
27 C 4f 29 C 4f 3.39 .
27 C 4f 30 C 4f 3.37 .
27 C 4f 31 C 4f 4.75 .
27 C 4f 32 C 4f 3.35 .
27 C 4f 33 C 2e 5.77 .
27 C 4f 34 C 2e 4.73 .
27 C 4f 35 C 4f 3.30 .
27 C 4f 36 C 4f 5.80 .
27 C 4f 37 C 4f 3.30 .
27 C 4f 38 C 4f 3.31 .
28 C 4f 29 C 4f 3.34 .
28 C 4f 30 C 4f 4.74 .
28 C 4f 31 C 4f 3.33 .
28 C 4f 32 C 4f 3.37 .
28 C 4f 33 C 2e 3.31 .
28 C 4f 34 C 2e 5.76 .
28 C 4f 35 C 4f 5.80 .
28 C 4f 36 C 4f 3.30 .
28 C 4f 37 C 4f 3.30 .
28 C 4f 38 C 4f 5.77 .
29 C 4f 30 C 4f 3.32 .
29 C 4f 31 C 4f 3.34 .
29 C 4f 32 C 4f 3.33 .
29 C 4f 33 C 2e 4.71 .
29 C 4f 34 C 2e 3.37 .
29 C 4f 35 C 4f 4.73 .
29 C 4f 36 C 4f 5.76 .
29 C 4f 37 C 4f 3.34 .
29 C 4f 38 C 4f 3.33 .
30 C 4f 31 C 4f 5.77 .
30 C 4f 32 C 4f 3.30 .
30 C 4f 33 C 2e 3.37 .
30 C 4f 34 C 2e 3.33 .
30 C 4f 35 C 4f 3.35 .
30 C 4f 36 C 4f 3.37 .
30 C 4f 37 C 4f 5.77 .
30 C 4f 38 C 4f 3.34 .
31 C 4f 32 C 4f 3.37 .
31 C 4f 33 C 2e 3.32 .
31 C 4f 34 C 2e 4.71 .
31 C 4f 35 C 4f 5.77 .
31 C 4f 36 C 4f 3.31 .
31 C 4f 37 C 4f 4.72 .
31 C 4f 38 C 4f 5.79 .
32 C 4f 33 C 2e 5.77 .
32 C 4f 34 C 2e 3.32 .
32 C 4f 35 C 4f 3.37 .
32 C 4f 36 C 4f 4.74 .
32 C 4f 37 C 4f 3.36 .
32 C 4f 38 C 4f 4.72 .
33 C 2e 34 C 2e 3.34 .
33 C 2e 35 C 4f 4.75 .
33 C 2e 36 C 4f 3.33 .
33 C 2e 37 C 4f 3.36 .
33 C 2e 38 C 4f 5.80 .
34 C 2e 35 C 4f 3.39 .
34 C 2e 36 C 4f 3.34 .
34 C 2e 37 C 4f 4.75 .
34 C 2e 38 C 4f 3.38 .
35 C 4f 36 C 4f 5.82 .
35 C 4f 37 C 4f 3.36 .
35 C 4f 38 C 4f 3.33 .
36 C 4f 37 C 4f 3.36 .
36 C 4f 38 C 4f 4.75 .
37 C 4f 38 C 4f 3.36 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) 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

Materials Project: mp-684623
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