Material:

ZrCoSi

ID:

MMD-1822

Explore database:

Compounds with the same formula: ZrCoSi (2 entries found)
Compounds with the same elements: Zr-Co-Si (9 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

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

ZrCoSi

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

7.9200

b (Å)

5.0906

c (Å)

8.5721

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

345.606

Density (g/cm3)

6.851

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-619.4 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: ZrCoSi

2 entries found

Compounds with the same elements: Zr-Co-Si

9 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-Si system

No entries found

Binary compounds in Co-Si system

17 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 4c 0.000000 0.333780 0.319476 -0.00 . .
2 Zr 4c 0.000000 0.662713 0.201798 -0.00 . .
3 Zr 4c 0.000000 0.662713 0.798202 -0.00 . .
4 Zr 4c 0.000000 0.333780 0.680524 -0.00 . .
5 Zr 4c 0.500000 0.833780 0.319476 -0.00 . .
6 Zr 4c 0.500000 0.162713 0.201798 -0.00 . .
7 Zr 4c 0.500000 0.162713 0.798202 -0.00 . .
8 Zr 4c 0.500000 0.833780 0.680524 -0.00 . .
9 Co 4c 0.000000 0.990111 0.231230 -0.00 . .
10 Co 4c 0.000000 0.990111 0.768770 -0.00 . .
11 Co 4c 0.252264 0.592163 0.500000 0.00 . .
12 Co 4c 0.747736 0.592163 0.500000 0.00 . .
13 Co 4e 0.500000 0.490111 0.231230 -0.00 . .
14 Co 4e 0.500000 0.490111 0.768770 -0.00 . .
15 Co 4e 0.752264 0.092163 0.500000 0.00 . .
16 Co 4e 0.247736 0.092163 0.500000 0.00 . .
17 Si 2b 0.000000 0.848080 0.500000 0.00 . .
18 Si 2b 0.755117 0.414165 0.000000 0.00 . .
19 Si 4d 0.244883 0.414165 0.000000 0.00 . .
20 Si 4d 0.000000 0.166175 0.000000 0.00 . .
21 Si 4d 0.500000 0.348080 0.500000 0.00 . .
22 Si 4d 0.255117 0.914165 0.000000 0.00 . .
23 Si 2a 0.744883 0.914165 0.000000 0.00 . .
24 Si 2a 0.500000 0.666175 0.000000 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 4c 2 Zr 4c 1.95 .
1 Zr 4c 3 Zr 4c 4.43 .
1 Zr 4c 4 Zr 4c 3.09 .
1 Zr 4c 5 Zr 4c 4.71 .
1 Zr 4c 6 Zr 4c 4.18 .
1 Zr 4c 7 Zr 4c 5.77 .
1 Zr 4c 8 Zr 4c 5.63 .
1 Zr 4c 9 Co 4c 1.91 .
1 Zr 4c 10 Co 4c 4.23 .
1 Zr 4c 11 Co 4c 2.85 .
1 Zr 4c 12 Co 4c 2.85 .
1 Zr 4c 13 Co 4e 4.11 .
1 Zr 4c 14 Co 4e 5.58 .
1 Zr 4c 15 Co 4e 2.79 .
1 Zr 4c 16 Co 4e 2.79 .
1 Zr 4c 17 Si 2b 2.92 .
1 Zr 4c 18 Si 2b 3.38 .
1 Zr 4c 19 Si 4d 3.38 .
1 Zr 4c 20 Si 4d 2.87 .
1 Zr 4c 21 Si 4d 4.25 .
1 Zr 4c 22 Si 4d 4.02 .
1 Zr 4c 23 Si 2a 4.02 .
1 Zr 4c 24 Si 2a 5.10 .
2 Zr 4c 3 Zr 4c 3.46 .
2 Zr 4c 4 Zr 4c 4.43 .
2 Zr 4c 5 Zr 4c 4.18 .
2 Zr 4c 6 Zr 4c 4.71 .
2 Zr 4c 7 Zr 4c 5.84 .
2 Zr 4c 8 Zr 4c 5.77 .
2 Zr 4c 9 Co 4c 1.69 .
2 Zr 4c 10 Co 4c 4.07 .
2 Zr 4c 11 Co 4c 3.26 .
2 Zr 4c 12 Co 4c 3.26 .
2 Zr 4c 13 Co 4e 4.06 .
2 Zr 4c 14 Co 4e 5.50 .
2 Zr 4c 15 Co 4e 3.89 .
2 Zr 4c 16 Co 4e 3.89 .
2 Zr 4c 17 Si 2b 2.72 .
2 Zr 4c 18 Si 2b 2.89 .
2 Zr 4c 19 Si 4d 2.89 .
2 Zr 4c 20 Si 4d 3.06 .
2 Zr 4c 21 Si 4d 4.98 .
2 Zr 4c 22 Si 4d 2.95 .
2 Zr 4c 23 Si 2a 2.95 .
2 Zr 4c 24 Si 2a 4.32 .
3 Zr 4c 4 Zr 4c 1.95 .
3 Zr 4c 5 Zr 4c 5.77 .
3 Zr 4c 6 Zr 4c 5.84 .
3 Zr 4c 7 Zr 4c 4.71 .
3 Zr 4c 8 Zr 4c 4.18 .
3 Zr 4c 9 Co 4c 4.07 .
3 Zr 4c 10 Co 4c 1.69 .
3 Zr 4c 11 Co 4c 3.26 .
3 Zr 4c 12 Co 4c 3.26 .
3 Zr 4c 13 Co 4e 5.50 .
3 Zr 4c 14 Co 4e 4.06 .
3 Zr 4c 15 Co 4e 3.89 .
3 Zr 4c 16 Co 4e 3.89 .
3 Zr 4c 17 Si 2b 2.72 .
3 Zr 4c 18 Si 2b 2.89 .
3 Zr 4c 19 Si 4d 2.89 .
3 Zr 4c 20 Si 4d 3.06 .
3 Zr 4c 21 Si 4d 4.98 .
3 Zr 4c 22 Si 4d 2.95 .
3 Zr 4c 23 Si 2a 2.95 .
3 Zr 4c 24 Si 2a 4.32 .
4 Zr 4c 5 Zr 4c 5.63 .
4 Zr 4c 6 Zr 4c 5.77 .
4 Zr 4c 7 Zr 4c 4.18 .
4 Zr 4c 8 Zr 4c 4.71 .
4 Zr 4c 9 Co 4c 4.23 .
4 Zr 4c 10 Co 4c 1.91 .
4 Zr 4c 11 Co 4c 2.85 .
4 Zr 4c 12 Co 4c 2.85 .
4 Zr 4c 13 Co 4e 5.58 .
4 Zr 4c 14 Co 4e 4.11 .
4 Zr 4c 15 Co 4e 2.79 .
4 Zr 4c 16 Co 4e 2.79 .
4 Zr 4c 17 Si 2b 2.92 .
4 Zr 4c 18 Si 2b 3.38 .
4 Zr 4c 19 Si 4d 3.38 .
4 Zr 4c 20 Si 4d 2.87 .
4 Zr 4c 21 Si 4d 4.25 .
4 Zr 4c 22 Si 4d 4.02 .
4 Zr 4c 23 Si 2a 4.02 .
4 Zr 4c 24 Si 2a 5.10 .
5 Zr 4c 6 Zr 4c 1.95 .
5 Zr 4c 7 Zr 4c 4.43 .
5 Zr 4c 8 Zr 4c 3.09 .
5 Zr 4c 9 Co 4c 4.11 .
5 Zr 4c 10 Co 4c 5.58 .
5 Zr 4c 11 Co 4c 2.79 .
5 Zr 4c 12 Co 4c 2.79 .
5 Zr 4c 13 Co 4e 1.91 .
5 Zr 4c 14 Co 4e 4.23 .
5 Zr 4c 15 Co 4e 2.85 .
5 Zr 4c 16 Co 4e 2.85 .
5 Zr 4c 17 Si 2b 4.25 .
5 Zr 4c 18 Si 2b 4.02 .
5 Zr 4c 19 Si 4d 4.02 .
5 Zr 4c 20 Si 4d 5.10 .
5 Zr 4c 21 Si 4d 2.92 .
5 Zr 4c 22 Si 4d 3.38 .
5 Zr 4c 23 Si 2a 3.38 .
5 Zr 4c 24 Si 2a 2.87 .
6 Zr 4c 7 Zr 4c 3.46 .
6 Zr 4c 8 Zr 4c 4.43 .
6 Zr 4c 9 Co 4c 4.06 .
6 Zr 4c 10 Co 4c 5.50 .
6 Zr 4c 11 Co 4c 3.89 .
6 Zr 4c 12 Co 4c 3.89 .
6 Zr 4c 13 Co 4e 1.69 .
6 Zr 4c 14 Co 4e 4.07 .
6 Zr 4c 15 Co 4e 3.26 .
6 Zr 4c 16 Co 4e 3.26 .
6 Zr 4c 17 Si 2b 4.98 .
6 Zr 4c 18 Si 2b 2.95 .
6 Zr 4c 19 Si 4d 2.95 .
6 Zr 4c 20 Si 4d 4.32 .
6 Zr 4c 21 Si 4d 2.72 .
6 Zr 4c 22 Si 4d 2.89 .
6 Zr 4c 23 Si 2a 2.89 .
6 Zr 4c 24 Si 2a 3.06 .
7 Zr 4c 8 Zr 4c 1.95 .
7 Zr 4c 9 Co 4c 5.50 .
7 Zr 4c 10 Co 4c 4.06 .
7 Zr 4c 11 Co 4c 3.89 .
7 Zr 4c 12 Co 4c 3.89 .
7 Zr 4c 13 Co 4e 4.07 .
7 Zr 4c 14 Co 4e 1.69 .
7 Zr 4c 15 Co 4e 3.26 .
7 Zr 4c 16 Co 4e 3.26 .
7 Zr 4c 17 Si 2b 4.98 .
7 Zr 4c 18 Si 2b 2.95 .
7 Zr 4c 19 Si 4d 2.95 .
7 Zr 4c 20 Si 4d 4.32 .
7 Zr 4c 21 Si 4d 2.72 .
7 Zr 4c 22 Si 4d 2.89 .
7 Zr 4c 23 Si 2a 2.89 .
7 Zr 4c 24 Si 2a 3.06 .
8 Zr 4c 9 Co 4c 5.58 .
8 Zr 4c 10 Co 4c 4.11 .
8 Zr 4c 11 Co 4c 2.79 .
8 Zr 4c 12 Co 4c 2.79 .
8 Zr 4c 13 Co 4e 4.23 .
8 Zr 4c 14 Co 4e 1.91 .
8 Zr 4c 15 Co 4e 2.85 .
8 Zr 4c 16 Co 4e 2.85 .
8 Zr 4c 17 Si 2b 4.25 .
8 Zr 4c 18 Si 2b 4.02 .
8 Zr 4c 19 Si 4d 4.02 .
8 Zr 4c 20 Si 4d 5.10 .
8 Zr 4c 21 Si 4d 2.92 .
8 Zr 4c 22 Si 4d 3.38 .
8 Zr 4c 23 Si 2a 3.38 .
8 Zr 4c 24 Si 2a 2.87 .
9 Co 4c 10 Co 4c 3.96 .
9 Co 4c 11 Co 4c 3.66 .
9 Co 4c 12 Co 4c 3.66 .
9 Co 4c 13 Co 4e 4.71 .
9 Co 4c 14 Co 4e 6.15 .
9 Co 4c 15 Co 4e 3.07 .
9 Co 4c 16 Co 4e 3.07 .
9 Co 4c 17 Si 2b 2.41 .
9 Co 4c 18 Si 2b 3.51 .
9 Co 4c 19 Si 4d 3.51 .
9 Co 4c 20 Si 4d 2.18 .
9 Co 4c 21 Si 4d 4.93 .
9 Co 4c 22 Si 4d 2.86 .
9 Co 4c 23 Si 2a 2.86 .
9 Co 4c 24 Si 2a 4.73 .
10 Co 4c 11 Co 4c 3.66 .
10 Co 4c 12 Co 4c 3.66 .
10 Co 4c 13 Co 4e 6.15 .
10 Co 4c 14 Co 4e 4.71 .
10 Co 4c 15 Co 4e 3.07 .
10 Co 4c 16 Co 4e 3.07 .
10 Co 4c 17 Si 2b 2.41 .
10 Co 4c 18 Si 2b 3.51 .
10 Co 4c 19 Si 4d 3.51 .
10 Co 4c 20 Si 4d 2.18 .
10 Co 4c 21 Si 4d 4.93 .
10 Co 4c 22 Si 4d 2.86 .
10 Co 4c 23 Si 2a 2.86 .
10 Co 4c 24 Si 2a 4.73 .
11 Co 4c 12 Co 4c 3.92 .
11 Co 4c 13 Co 4e 3.07 .
11 Co 4c 14 Co 4e 3.07 .
11 Co 4c 15 Co 4e 4.71 .
11 Co 4c 16 Co 4e 2.55 .
11 Co 4c 17 Si 2b 2.39 .
11 Co 4c 18 Si 2b 5.89 .
11 Co 4c 19 Si 4d 4.38 .
11 Co 4c 20 Si 4d 5.20 .
11 Co 4c 21 Si 4d 2.32 .
11 Co 4c 22 Si 4d 4.59 .
11 Co 4c 23 Si 2a 6.02 .
11 Co 4c 24 Si 2a 4.73 .
12 Co 4c 13 Co 4e 3.07 .
12 Co 4c 14 Co 4e 3.07 .
12 Co 4c 15 Co 4e 2.55 .
12 Co 4c 16 Co 4e 4.71 .
12 Co 4c 17 Si 2b 2.39 .
12 Co 4c 18 Si 2b 4.38 .
12 Co 4c 19 Si 4d 5.89 .
12 Co 4c 20 Si 4d 5.20 .
12 Co 4c 21 Si 4d 2.32 .
12 Co 4c 22 Si 4d 6.02 .
12 Co 4c 23 Si 2a 4.59 .
12 Co 4c 24 Si 2a 4.73 .
13 Co 4e 14 Co 4e 3.96 .
13 Co 4e 15 Co 4e 3.66 .
13 Co 4e 16 Co 4e 3.66 .
13 Co 4e 17 Si 2b 4.93 .
13 Co 4e 18 Si 2b 2.86 .
13 Co 4e 19 Si 4d 2.86 .
13 Co 4e 20 Si 4d 4.73 .
13 Co 4e 21 Si 4d 2.41 .
13 Co 4e 22 Si 4d 3.51 .
13 Co 4e 23 Si 2a 3.51 .
13 Co 4e 24 Si 2a 2.18 .
14 Co 4e 15 Co 4e 3.66 .
14 Co 4e 16 Co 4e 3.66 .
14 Co 4e 17 Si 2b 4.93 .
14 Co 4e 18 Si 2b 2.86 .
14 Co 4e 19 Si 4d 2.86 .
14 Co 4e 20 Si 4d 4.73 .
14 Co 4e 21 Si 4d 2.41 .
14 Co 4e 22 Si 4d 3.51 .
14 Co 4e 23 Si 2a 3.51 .
14 Co 4e 24 Si 2a 2.18 .
15 Co 4e 16 Co 4e 3.92 .
15 Co 4e 17 Si 2b 2.32 .
15 Co 4e 18 Si 2b 4.59 .
15 Co 4e 19 Si 4d 6.02 .
15 Co 4e 20 Si 4d 4.73 .
15 Co 4e 21 Si 4d 2.39 .
15 Co 4e 22 Si 4d 5.89 .
15 Co 4e 23 Si 2a 4.38 .
15 Co 4e 24 Si 2a 5.20 .
16 Co 4e 17 Si 2b 2.32 .
16 Co 4e 18 Si 2b 6.02 .
16 Co 4e 19 Si 4d 4.59 .
16 Co 4e 20 Si 4d 4.73 .
16 Co 4e 21 Si 4d 2.39 .
16 Co 4e 22 Si 4d 4.38 .
16 Co 4e 23 Si 2a 5.89 .
16 Co 4e 24 Si 2a 5.20 .
17 Si 2b 18 Si 2b 5.20 .
17 Si 2b 19 Si 4d 5.20 .
17 Si 2b 20 Si 4d 4.58 .
17 Si 2b 21 Si 4d 4.71 .
17 Si 2b 22 Si 4d 4.75 .
17 Si 2b 23 Si 2a 4.75 .
17 Si 2b 24 Si 2a 5.91 .
18 Si 2b 19 Si 4d 3.88 .
18 Si 2b 20 Si 4d 2.31 .
18 Si 2b 21 Si 4d 4.75 .
18 Si 2b 22 Si 4d 4.71 .
18 Si 2b 23 Si 2a 2.55 .
18 Si 2b 24 Si 2a 2.39 .
19 Si 4d 20 Si 4d 2.31 .
19 Si 4d 21 Si 4d 4.75 .
19 Si 4d 22 Si 4d 2.55 .
19 Si 4d 23 Si 2a 4.71 .
19 Si 4d 24 Si 2a 2.39 .
20 Si 4d 21 Si 4d 5.91 .
20 Si 4d 22 Si 4d 2.39 .
20 Si 4d 23 Si 2a 2.39 .
20 Si 4d 24 Si 2a 4.71 .
21 Si 4d 22 Si 4d 5.20 .
21 Si 4d 23 Si 2a 5.20 .
21 Si 4d 24 Si 2a 4.58 .
22 Si 4d 23 Si 2a 3.88 .
22 Si 4d 24 Si 2a 2.31 .
23 Si 2a 24 Si 2a 2.31 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1215304
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: