Material:

ZrCoSi

ID:

MMD-1740

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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

ZrCoSi

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

6.4857

b (Å)

3.8706

c (Å)

7.1442

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

179.347

Density (g/cm3)

6.601

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-870.7 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: 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 0.250000 0.005981 0.305970 -0.00 . .
2 Zr 4c 0.250000 0.505981 0.194030 -0.00 . .
3 Zr 4c 0.750000 0.994019 0.694030 -0.00 . .
4 Zr 4c 0.750000 0.494019 0.805970 -0.00 . .
5 Co 4c 0.250000 0.144671 0.930137 -0.00 . .
6 Co 4c 0.250000 0.644671 0.569863 0.00 . .
7 Co 4c 0.750000 0.855329 0.069863 -0.00 . .
8 Co 4c 0.750000 0.355329 0.430137 0.00 . .
9 Si 4c 0.250000 0.284409 0.603995 0.00 . .
10 Si 4c 0.250000 0.784409 0.896005 -0.00 . .
11 Si 4c 0.750000 0.715591 0.396005 0.00 . .
12 Si 4c 0.750000 0.215591 0.103995 -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 2.09 .
1 Zr 4c 3 Zr 4c 4.27 .
1 Zr 4c 4 Zr 4c 5.18 .
1 Zr 4c 5 Co 4c 2.74 .
1 Zr 4c 6 Co 4c 2.35 .
1 Zr 4c 7 Co 4c 3.70 .
1 Zr 4c 8 Co 4c 3.62 .
1 Zr 4c 9 Si 4c 2.39 .
1 Zr 4c 10 Si 4c 3.05 .
1 Zr 4c 11 Si 4c 3.49 .
1 Zr 4c 12 Si 4c 3.64 .
2 Zr 4c 3 Zr 4c 5.18 .
2 Zr 4c 4 Zr 4c 4.27 .
2 Zr 4c 5 Co 4c 2.35 .
2 Zr 4c 6 Co 4c 2.74 .
2 Zr 4c 7 Co 4c 3.62 .
2 Zr 4c 8 Co 4c 3.70 .
2 Zr 4c 9 Si 4c 3.05 .
2 Zr 4c 10 Si 4c 2.39 .
2 Zr 4c 11 Si 4c 3.64 .
2 Zr 4c 12 Si 4c 3.49 .
3 Zr 4c 4 Zr 4c 2.09 .
3 Zr 4c 5 Co 4c 3.70 .
3 Zr 4c 6 Co 4c 3.62 .
3 Zr 4c 7 Co 4c 2.74 .
3 Zr 4c 8 Co 4c 2.35 .
3 Zr 4c 9 Si 4c 3.49 .
3 Zr 4c 10 Si 4c 3.64 .
3 Zr 4c 11 Si 4c 2.39 .
3 Zr 4c 12 Si 4c 3.05 .
4 Zr 4c 5 Co 4c 3.62 .
4 Zr 4c 6 Co 4c 3.70 .
4 Zr 4c 7 Co 4c 2.35 .
4 Zr 4c 8 Co 4c 2.74 .
4 Zr 4c 9 Si 4c 3.64 .
4 Zr 4c 10 Si 4c 3.49 .
4 Zr 4c 11 Si 4c 3.05 .
4 Zr 4c 12 Si 4c 2.39 .
5 Co 4c 6 Co 4c 3.22 .
5 Co 4c 7 Co 4c 3.57 .
5 Co 4c 8 Co 4c 4.89 .
5 Co 4c 9 Si 4c 2.39 .
5 Co 4c 10 Si 4c 1.42 .
5 Co 4c 11 Si 4c 4.93 .
5 Co 4c 12 Si 4c 3.48 .
6 Co 4c 7 Co 4c 4.89 .
6 Co 4c 8 Co 4c 3.57 .
6 Co 4c 9 Si 4c 1.42 .
6 Co 4c 10 Si 4c 2.39 .
6 Co 4c 11 Si 4c 3.48 .
6 Co 4c 12 Si 4c 4.93 .
7 Co 4c 8 Co 4c 3.22 .
7 Co 4c 9 Si 4c 4.93 .
7 Co 4c 10 Si 4c 3.48 .
7 Co 4c 11 Si 4c 2.39 .
7 Co 4c 12 Si 4c 1.42 .
8 Co 4c 9 Si 4c 3.48 .
8 Co 4c 10 Si 4c 4.93 .
8 Co 4c 11 Si 4c 1.42 .
8 Co 4c 12 Si 4c 2.39 .
9 Si 4c 10 Si 4c 2.85 .
9 Si 4c 11 Si 4c 3.94 .
9 Si 4c 12 Si 4c 4.83 .
10 Si 4c 11 Si 4c 4.83 .
10 Si 4c 12 Si 4c 3.94 .
11 Si 4c 12 Si 4c 2.85 .
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-1102565
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