Material:

Zr2Fe3Si

ID:

MMD-2336

Explore database:

Compounds with the same formula: Zr2Fe3Si (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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Zr2Fe3Si

The number of formula units per unit cell

2

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)

4.9922

b (Å)

4.9922

c (Å)

8.0672

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

174.116

Density (g/cm3)

7.211

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-549.9 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: Zr2Fe3Si

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

Ferromagnetic

Total magnetic moment

7.90 μB/cell

Averaged magnetic moment

0.66 μB/atom

Magnetic polarization, Js = μ0Ms

0.53 T (= 421.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 4f 0.666667 0.333333 0.936164 -0.30 . .
2 Zr 4f 0.333333 0.666667 0.436164 -0.30 . .
3 Zr 4f 0.666667 0.333333 0.563836 -0.30 . .
4 Zr 4f 0.333333 0.666667 0.063836 -0.30 . .
5 Fe 6h 0.169653 0.830347 0.750000 1.66 . .
6 Fe 6h 0.660695 0.830347 0.750000 1.66 . .
7 Fe 6h 0.830347 0.169653 0.250000 1.66 . .
8 Fe 6h 0.169653 0.339305 0.750000 1.66 . .
9 Fe 6h 0.830347 0.660695 0.250000 1.66 . .
10 Fe 6h 0.339305 0.169653 0.250000 1.66 . .
11 Si 2a 0.000000 0.000000 0.500000 -0.02 . .
12 Si 2a 0.000000 0.000000 0.000000 -0.02 . .
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 4.96 .
1 Zr 4f 3 Zr 4f 3.00 .
1 Zr 4f 4 Zr 4f 3.06 .
1 Zr 4f 5 Fe 6h 2.91 .
1 Zr 4f 6 Fe 6h 2.91 .
1 Zr 4f 7 Fe 6h 2.90 .
1 Zr 4f 8 Fe 6h 2.91 .
1 Zr 4f 9 Fe 6h 2.90 .
1 Zr 4f 10 Fe 6h 2.90 .
1 Zr 4f 11 Si 2a 4.55 .
1 Zr 4f 12 Si 2a 2.93 .
2 Zr 4f 3 Zr 4f 3.06 .
2 Zr 4f 4 Zr 4f 3.00 .
2 Zr 4f 5 Fe 6h 2.90 .
2 Zr 4f 6 Fe 6h 2.90 .
2 Zr 4f 7 Fe 6h 2.91 .
2 Zr 4f 8 Fe 6h 2.90 .
2 Zr 4f 9 Fe 6h 2.91 .
2 Zr 4f 10 Fe 6h 2.91 .
2 Zr 4f 11 Si 2a 2.93 .
2 Zr 4f 12 Si 2a 4.55 .
3 Zr 4f 4 Zr 4f 4.96 .
3 Zr 4f 5 Fe 6h 2.91 .
3 Zr 4f 6 Fe 6h 2.91 .
3 Zr 4f 7 Fe 6h 2.90 .
3 Zr 4f 8 Fe 6h 2.91 .
3 Zr 4f 9 Fe 6h 2.90 .
3 Zr 4f 10 Fe 6h 2.90 .
3 Zr 4f 11 Si 2a 2.93 .
3 Zr 4f 12 Si 2a 4.55 .
4 Zr 4f 5 Fe 6h 2.90 .
4 Zr 4f 6 Fe 6h 2.90 .
4 Zr 4f 7 Fe 6h 2.91 .
4 Zr 4f 8 Fe 6h 2.90 .
4 Zr 4f 9 Fe 6h 2.91 .
4 Zr 4f 10 Fe 6h 2.91 .
4 Zr 4f 11 Si 2a 4.55 .
4 Zr 4f 12 Si 2a 2.93 .
5 Fe 6h 6 Fe 6h 2.45 .
5 Fe 6h 7 Fe 6h 4.94 .
5 Fe 6h 8 Fe 6h 2.45 .
5 Fe 6h 9 Fe 6h 4.29 .
5 Fe 6h 10 Fe 6h 4.29 .
5 Fe 6h 11 Si 2a 2.49 .
5 Fe 6h 12 Si 2a 2.49 .
6 Fe 6h 7 Fe 6h 4.29 .
6 Fe 6h 8 Fe 6h 2.45 .
6 Fe 6h 9 Fe 6h 4.29 .
6 Fe 6h 10 Fe 6h 4.94 .
6 Fe 6h 11 Si 2a 2.49 .
6 Fe 6h 12 Si 2a 2.49 .
7 Fe 6h 8 Fe 6h 4.29 .
7 Fe 6h 9 Fe 6h 2.45 .
7 Fe 6h 10 Fe 6h 2.45 .
7 Fe 6h 11 Si 2a 2.49 .
7 Fe 6h 12 Si 2a 2.49 .
8 Fe 6h 9 Fe 6h 4.94 .
8 Fe 6h 10 Fe 6h 4.29 .
8 Fe 6h 11 Si 2a 2.49 .
8 Fe 6h 12 Si 2a 2.49 .
9 Fe 6h 10 Fe 6h 2.45 .
9 Fe 6h 11 Si 2a 2.49 .
9 Fe 6h 12 Si 2a 2.49 .
10 Fe 6h 11 Si 2a 2.49 .
10 Fe 6h 12 Si 2a 2.49 .
11 Si 2a 12 Si 2a 4.03 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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-16336
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