Material:

ZrFeSi

ID:

MMD-2097

Explore database:

Compounds with the same formula: ZrFeSi (1 entry found)
Compounds with the same elements: Zr-Fe-Si (10 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

ZrFeSi

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)

6.4244

b (Å)

3.9906

c (Å)

6.9988

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

179.429

Density (g/cm3)

6.484

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-772.3 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: ZrFeSi

1 entry found

Compounds with the same elements: Zr-Fe-Si

10 entries found

Binary compounds in Zr-Fe system

7 entries found

Binary compounds in Zr-Si system

No entries found

Binary compounds in Fe-Si system

47 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 0.994839 0.302560 0.00 . .
2 Zr 4c 0.250000 0.494839 0.197440 0.00 . .
3 Zr 4c 0.750000 0.005161 0.697440 0.00 . .
4 Zr 4c 0.750000 0.505161 0.802560 0.00 . .
5 Fe 4c 0.250000 0.154976 0.937549 0.00 . .
6 Fe 4c 0.250000 0.654976 0.562451 0.00 . .
7 Fe 4c 0.750000 0.845024 0.062451 0.00 . .
8 Fe 4c 0.750000 0.345024 0.437549 0.00 . .
9 Si 4c 0.250000 0.291227 0.606598 0.00 . .
10 Si 4c 0.250000 0.791227 0.893402 0.00 . .
11 Si 4c 0.750000 0.708773 0.393402 0.00 . .
12 Si 4c 0.750000 0.208773 0.106598 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 2.13 .
1 Zr 4c 3 Zr 4c 4.24 .
1 Zr 4c 4 Zr 4c 5.14 .
1 Zr 4c 5 Fe 4c 2.63 .
1 Zr 4c 6 Fe 4c 2.27 .
1 Zr 4c 7 Fe 4c 3.67 .
1 Zr 4c 8 Fe 4c 3.63 .
1 Zr 4c 9 Si 4c 2.43 .
1 Zr 4c 10 Si 4c 2.98 .
1 Zr 4c 11 Si 4c 3.47 .
1 Zr 4c 12 Si 4c 3.60 .
2 Zr 4c 3 Zr 4c 5.14 .
2 Zr 4c 4 Zr 4c 4.24 .
2 Zr 4c 5 Fe 4c 2.27 .
2 Zr 4c 6 Fe 4c 2.63 .
2 Zr 4c 7 Fe 4c 3.63 .
2 Zr 4c 8 Fe 4c 3.67 .
2 Zr 4c 9 Si 4c 2.98 .
2 Zr 4c 10 Si 4c 2.43 .
2 Zr 4c 11 Si 4c 3.60 .
2 Zr 4c 12 Si 4c 3.47 .
3 Zr 4c 4 Zr 4c 2.13 .
3 Zr 4c 5 Fe 4c 3.67 .
3 Zr 4c 6 Fe 4c 3.63 .
3 Zr 4c 7 Fe 4c 2.63 .
3 Zr 4c 8 Fe 4c 2.27 .
3 Zr 4c 9 Si 4c 3.47 .
3 Zr 4c 10 Si 4c 3.60 .
3 Zr 4c 11 Si 4c 2.43 .
3 Zr 4c 12 Si 4c 2.98 .
4 Zr 4c 5 Fe 4c 3.63 .
4 Zr 4c 6 Fe 4c 3.67 .
4 Zr 4c 7 Fe 4c 2.27 .
4 Zr 4c 8 Fe 4c 2.63 .
4 Zr 4c 9 Si 4c 3.60 .
4 Zr 4c 10 Si 4c 3.47 .
4 Zr 4c 11 Si 4c 2.98 .
4 Zr 4c 12 Si 4c 2.43 .
5 Fe 4c 6 Fe 4c 3.30 .
5 Fe 4c 7 Fe 4c 3.55 .
5 Fe 4c 8 Fe 4c 4.81 .
5 Fe 4c 9 Si 4c 2.38 .
5 Fe 4c 10 Si 4c 1.48 .
5 Fe 4c 11 Si 4c 4.86 .
5 Fe 4c 12 Si 4c 3.43 .
6 Fe 4c 7 Fe 4c 4.81 .
6 Fe 4c 8 Fe 4c 3.55 .
6 Fe 4c 9 Si 4c 1.48 .
6 Fe 4c 10 Si 4c 2.38 .
6 Fe 4c 11 Si 4c 3.43 .
6 Fe 4c 12 Si 4c 4.86 .
7 Fe 4c 8 Fe 4c 3.30 .
7 Fe 4c 9 Si 4c 4.86 .
7 Fe 4c 10 Si 4c 3.43 .
7 Fe 4c 11 Si 4c 2.38 .
7 Fe 4c 12 Si 4c 1.48 .
8 Fe 4c 9 Si 4c 3.43 .
8 Fe 4c 10 Si 4c 4.86 .
8 Fe 4c 11 Si 4c 1.48 .
8 Fe 4c 12 Si 4c 2.38 .
9 Si 4c 10 Si 4c 2.83 .
9 Si 4c 11 Si 4c 3.91 .
9 Si 4c 12 Si 4c 4.76 .
10 Si 4c 11 Si 4c 4.76 .
10 Si 4c 12 Si 4c 3.91 .
11 Si 4c 12 Si 4c 2.83 .
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-1102452
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