Material:

Zr2CoSi2

ID:

MMD-1990

Explore database:

Compounds with the same formula: Zr2CoSi2 (1 entry 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Zr2CoSi2

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

9.9487

b (Å)

3.8959

c (Å)

9.4789

α (deg.)

90.000

β (deg.)

118.570

γ (deg.)

90.000

Volume (Å3)

322.664

Density (g/cm3)

6.125

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-906.9 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr2CoSi2

1 entry 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 4i 0.812611 0.000000 0.897731 0.00 . .
2 Zr 4i 0.187389 0.000000 0.102269 0.00 . .
3 Zr 4i 0.496778 0.500000 0.324230 0.00 . .
4 Zr 4i 0.503222 0.500000 0.675770 0.00 . .
5 Zr 4i 0.312611 0.500000 0.897731 0.00 . .
6 Zr 4i 0.687389 0.500000 0.102269 0.00 . .
7 Zr 4i 0.996778 0.000000 0.324230 0.00 . .
8 Zr 4i 0.003222 0.000000 0.675770 0.00 . .
9 Co 4i 0.777184 0.500000 0.627321 0.00 . .
10 Co 4i 0.222816 0.500000 0.372679 0.00 . .
11 Co 4i 0.277184 0.000000 0.627321 0.00 . .
12 Co 4i 0.722816 0.000000 0.372679 0.00 . .
13 Si 4i 0.643681 0.000000 0.568982 -0.00 . .
14 Si 4i 0.356319 0.000000 0.431018 -0.00 . .
15 Si 4i 0.512660 0.000000 0.876438 -0.00 . .
16 Si 4i 0.487340 0.000000 0.123562 -0.00 . .
17 Si 4i 0.143681 0.500000 0.568982 -0.00 . .
18 Si 4i 0.856319 0.500000 0.431018 -0.00 . .
19 Si 4i 0.012660 0.500000 0.876438 -0.00 . .
20 Si 4i 0.987340 0.500000 0.123562 -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 4i 2 Zr 4i 3.28 .
1 Zr 4i 3 Zr 4i 5.18 .
1 Zr 4i 4 Zr 4i 3.39 .
1 Zr 4i 5 Zr 4i 5.34 .
1 Zr 4i 6 Zr 4i 3.38 .
1 Zr 4i 7 Zr 4i 3.55 .
1 Zr 4i 8 Zr 4i 3.44 .
1 Zr 4i 9 Co 4i 3.10 .
1 Zr 4i 10 Co 4i 4.81 .
1 Zr 4i 11 Co 4i 4.68 .
1 Zr 4i 12 Co 4i 4.62 .
1 Zr 4i 13 Si 4i 2.74 .
1 Zr 4i 14 Si 4i 4.58 .
1 Zr 4i 15 Si 4i 2.89 .
1 Zr 4i 16 Si 4i 4.66 .
1 Zr 4i 17 Si 4i 5.85 .
1 Zr 4i 18 Si 4i 5.04 .
1 Zr 4i 19 Si 4i 2.86 .
1 Zr 4i 20 Si 4i 2.80 .
2 Zr 4i 3 Zr 4i 3.39 .
2 Zr 4i 4 Zr 4i 5.18 .
2 Zr 4i 5 Zr 4i 3.38 .
2 Zr 4i 6 Zr 4i 5.34 .
2 Zr 4i 7 Zr 4i 3.44 .
2 Zr 4i 8 Zr 4i 3.55 .
2 Zr 4i 9 Co 4i 4.81 .
2 Zr 4i 10 Co 4i 3.10 .
2 Zr 4i 11 Co 4i 4.62 .
2 Zr 4i 12 Co 4i 4.68 .
2 Zr 4i 13 Si 4i 4.58 .
2 Zr 4i 14 Si 4i 2.74 .
2 Zr 4i 15 Si 4i 4.66 .
2 Zr 4i 16 Si 4i 2.89 .
2 Zr 4i 17 Si 4i 5.04 .
2 Zr 4i 18 Si 4i 5.85 .
2 Zr 4i 19 Si 4i 2.80 .
2 Zr 4i 20 Si 4i 2.86 .
3 Zr 4i 4 Zr 4i 3.30 .
3 Zr 4i 5 Zr 4i 3.55 .
3 Zr 4i 6 Zr 4i 3.44 .
3 Zr 4i 7 Zr 4i 5.34 .
3 Zr 4i 8 Zr 4i 4.92 .
3 Zr 4i 9 Co 4i 2.89 .
3 Zr 4i 10 Co 4i 2.97 .
3 Zr 4i 11 Co 4i 4.78 .
3 Zr 4i 12 Co 4i 2.84 .
3 Zr 4i 13 Si 4i 2.84 .
3 Zr 4i 14 Si 4i 2.85 .
3 Zr 4i 15 Si 4i 4.74 .
3 Zr 4i 16 Si 4i 2.69 .
3 Zr 4i 17 Si 4i 5.05 .
3 Zr 4i 18 Si 4i 3.22 .
3 Zr 4i 19 Si 4i 4.65 .
3 Zr 4i 20 Si 4i 4.48 .
4 Zr 4i 5 Zr 4i 3.44 .
4 Zr 4i 6 Zr 4i 3.55 .
4 Zr 4i 7 Zr 4i 4.92 .
4 Zr 4i 8 Zr 4i 5.34 .
4 Zr 4i 9 Co 4i 2.97 .
4 Zr 4i 10 Co 4i 2.89 .
4 Zr 4i 11 Co 4i 2.84 .
4 Zr 4i 12 Co 4i 4.78 .
4 Zr 4i 13 Si 4i 2.85 .
4 Zr 4i 14 Si 4i 2.84 .
4 Zr 4i 15 Si 4i 2.69 .
4 Zr 4i 16 Si 4i 4.74 .
4 Zr 4i 17 Si 4i 3.22 .
4 Zr 4i 18 Si 4i 5.05 .
4 Zr 4i 19 Si 4i 4.48 .
4 Zr 4i 20 Si 4i 4.65 .
5 Zr 4i 6 Zr 4i 3.28 .
5 Zr 4i 7 Zr 4i 5.18 .
5 Zr 4i 8 Zr 4i 3.39 .
5 Zr 4i 9 Co 4i 4.68 .
5 Zr 4i 10 Co 4i 4.62 .
5 Zr 4i 11 Co 4i 3.10 .
5 Zr 4i 12 Co 4i 4.81 .
5 Zr 4i 13 Si 4i 5.85 .
5 Zr 4i 14 Si 4i 5.04 .
5 Zr 4i 15 Si 4i 2.86 .
5 Zr 4i 16 Si 4i 2.80 .
5 Zr 4i 17 Si 4i 2.74 .
5 Zr 4i 18 Si 4i 4.58 .
5 Zr 4i 19 Si 4i 2.89 .
5 Zr 4i 20 Si 4i 4.66 .
6 Zr 4i 7 Zr 4i 3.39 .
6 Zr 4i 8 Zr 4i 5.18 .
6 Zr 4i 9 Co 4i 4.62 .
6 Zr 4i 10 Co 4i 4.68 .
6 Zr 4i 11 Co 4i 4.81 .
6 Zr 4i 12 Co 4i 3.10 .
6 Zr 4i 13 Si 4i 5.04 .
6 Zr 4i 14 Si 4i 5.85 .
6 Zr 4i 15 Si 4i 2.80 .
6 Zr 4i 16 Si 4i 2.86 .
6 Zr 4i 17 Si 4i 4.58 .
6 Zr 4i 18 Si 4i 2.74 .
6 Zr 4i 19 Si 4i 4.66 .
6 Zr 4i 20 Si 4i 2.89 .
7 Zr 4i 8 Zr 4i 3.30 .
7 Zr 4i 9 Co 4i 4.78 .
7 Zr 4i 10 Co 4i 2.84 .
7 Zr 4i 11 Co 4i 2.89 .
7 Zr 4i 12 Co 4i 2.97 .
7 Zr 4i 13 Si 4i 5.05 .
7 Zr 4i 14 Si 4i 3.22 .
7 Zr 4i 15 Si 4i 4.65 .
7 Zr 4i 16 Si 4i 4.48 .
7 Zr 4i 17 Si 4i 2.84 .
7 Zr 4i 18 Si 4i 2.85 .
7 Zr 4i 19 Si 4i 4.74 .
7 Zr 4i 20 Si 4i 2.69 .
8 Zr 4i 9 Co 4i 2.84 .
8 Zr 4i 10 Co 4i 4.78 .
8 Zr 4i 11 Co 4i 2.97 .
8 Zr 4i 12 Co 4i 2.89 .
8 Zr 4i 13 Si 4i 3.22 .
8 Zr 4i 14 Si 4i 5.05 .
8 Zr 4i 15 Si 4i 4.48 .
8 Zr 4i 16 Si 4i 4.65 .
8 Zr 4i 17 Si 4i 2.85 .
8 Zr 4i 18 Si 4i 2.84 .
8 Zr 4i 19 Si 4i 2.69 .
8 Zr 4i 20 Si 4i 4.74 .
9 Co 4i 10 Co 4i 4.85 .
9 Co 4i 11 Co 4i 5.34 .
9 Co 4i 12 Co 4i 2.94 .
9 Co 4i 13 Si 4i 2.27 .
9 Co 4i 14 Si 4i 4.16 .
9 Co 4i 15 Si 4i 4.72 .
9 Co 4i 16 Si 4i 4.66 .
9 Co 4i 17 Si 4i 3.94 .
9 Co 4i 18 Si 4i 2.34 .
9 Co 4i 19 Si 4i 2.40 .
9 Co 4i 20 Si 4i 4.13 .
10 Co 4i 11 Co 4i 2.94 .
10 Co 4i 12 Co 4i 5.34 .
10 Co 4i 13 Si 4i 4.16 .
10 Co 4i 14 Si 4i 2.27 .
10 Co 4i 15 Si 4i 4.66 .
10 Co 4i 16 Si 4i 4.72 .
10 Co 4i 17 Si 4i 2.34 .
10 Co 4i 18 Si 4i 3.94 .
10 Co 4i 19 Si 4i 4.13 .
10 Co 4i 20 Si 4i 2.40 .
11 Co 4i 12 Co 4i 4.85 .
11 Co 4i 13 Si 4i 3.94 .
11 Co 4i 14 Si 4i 2.34 .
11 Co 4i 15 Si 4i 2.40 .
11 Co 4i 16 Si 4i 4.13 .
11 Co 4i 17 Si 4i 2.27 .
11 Co 4i 18 Si 4i 4.16 .
11 Co 4i 19 Si 4i 4.72 .
11 Co 4i 20 Si 4i 4.66 .
12 Co 4i 13 Si 4i 2.34 .
12 Co 4i 14 Si 4i 3.94 .
12 Co 4i 15 Si 4i 4.13 .
12 Co 4i 16 Si 4i 2.40 .
12 Co 4i 17 Si 4i 4.16 .
12 Co 4i 18 Si 4i 2.27 .
12 Co 4i 19 Si 4i 4.66 .
12 Co 4i 20 Si 4i 4.72 .
13 Si 4i 14 Si 4i 2.51 .
13 Si 4i 15 Si 4i 3.72 .
13 Si 4i 16 Si 4i 3.74 .
13 Si 4i 17 Si 4i 5.34 .
13 Si 4i 18 Si 4i 3.55 .
13 Si 4i 19 Si 4i 3.94 .
13 Si 4i 20 Si 4i 5.09 .
14 Si 4i 15 Si 4i 3.74 .
14 Si 4i 16 Si 4i 3.72 .
14 Si 4i 17 Si 4i 3.55 .
14 Si 4i 18 Si 4i 5.34 .
14 Si 4i 19 Si 4i 5.09 .
14 Si 4i 20 Si 4i 3.94 .
15 Si 4i 16 Si 4i 2.47 .
15 Si 4i 17 Si 4i 3.94 .
15 Si 4i 18 Si 4i 5.09 .
15 Si 4i 19 Si 4i 5.34 .
15 Si 4i 20 Si 4i 4.58 .
16 Si 4i 17 Si 4i 5.09 .
16 Si 4i 18 Si 4i 3.94 .
16 Si 4i 19 Si 4i 4.58 .
16 Si 4i 20 Si 4i 5.34 .
17 Si 4i 18 Si 4i 2.51 .
17 Si 4i 19 Si 4i 3.72 .
17 Si 4i 20 Si 4i 3.74 .
18 Si 4i 19 Si 4i 3.74 .
18 Si 4i 20 Si 4i 3.72 .
19 Si 4i 20 Si 4i 2.47 .
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-4022
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