Material:

Zr(FeSi)2

ID:

MMD-2396

Explore database:

Compounds with the same formula: Zr(FeSi)2 (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

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

Structure data:

Normalized formula

Zr(FeSi)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

3.8535

b (Å)

3.8535

c (Å)

9.3413

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

138.714

Density (g/cm3)

6.203

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-664.7 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: Zr(FeSi)2

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

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 2a 0.000000 0.000000 0.000000 -0.00 . .
2 Zr 2a 0.500000 0.500000 0.500000 -0.00 . .
3 Fe 4d 0.000000 0.500000 0.250000 0.00 . .
4 Fe 4d 0.500000 0.000000 0.250000 0.00 . .
5 Fe 4d 0.500000 0.000000 0.750000 0.00 . .
6 Fe 4d 0.000000 0.500000 0.750000 0.00 . .
7 Si 4e 0.000000 0.000000 0.371674 -0.00 . .
8 Si 4e 0.500000 0.500000 0.128326 -0.00 . .
9 Si 4e 0.500000 0.500000 0.871674 -0.00 . .
10 Si 4e 0.000000 0.000000 0.628326 -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 2a 2 Zr 2a 5.41 .
1 Zr 2a 3 Fe 4d 3.03 .
1 Zr 2a 4 Fe 4d 3.03 .
1 Zr 2a 5 Fe 4d 3.03 .
1 Zr 2a 6 Fe 4d 3.03 .
1 Zr 2a 7 Si 4e 3.47 .
1 Zr 2a 8 Si 4e 2.98 .
1 Zr 2a 9 Si 4e 2.98 .
1 Zr 2a 10 Si 4e 3.47 .
2 Zr 2a 3 Fe 4d 3.03 .
2 Zr 2a 4 Fe 4d 3.03 .
2 Zr 2a 5 Fe 4d 3.03 .
2 Zr 2a 6 Fe 4d 3.03 .
2 Zr 2a 7 Si 4e 2.98 .
2 Zr 2a 8 Si 4e 3.47 .
2 Zr 2a 9 Si 4e 3.47 .
2 Zr 2a 10 Si 4e 2.98 .
3 Fe 4d 4 Fe 4d 2.72 .
3 Fe 4d 5 Fe 4d 5.41 .
3 Fe 4d 6 Fe 4d 4.67 .
3 Fe 4d 7 Si 4e 2.24 .
3 Fe 4d 8 Si 4e 2.24 .
3 Fe 4d 9 Si 4e 4.03 .
3 Fe 4d 10 Si 4e 4.03 .
4 Fe 4d 5 Fe 4d 4.67 .
4 Fe 4d 6 Fe 4d 5.41 .
4 Fe 4d 7 Si 4e 2.24 .
4 Fe 4d 8 Si 4e 2.24 .
4 Fe 4d 9 Si 4e 4.03 .
4 Fe 4d 10 Si 4e 4.03 .
5 Fe 4d 6 Fe 4d 2.72 .
5 Fe 4d 7 Si 4e 4.03 .
5 Fe 4d 8 Si 4e 4.03 .
5 Fe 4d 9 Si 4e 2.24 .
5 Fe 4d 10 Si 4e 2.24 .
6 Fe 4d 7 Si 4e 4.03 .
6 Fe 4d 8 Si 4e 4.03 .
6 Fe 4d 9 Si 4e 2.24 .
6 Fe 4d 10 Si 4e 2.24 .
7 Si 4e 8 Si 4e 3.55 .
7 Si 4e 9 Si 4e 5.41 .
7 Si 4e 10 Si 4e 2.40 .
8 Si 4e 9 Si 4e 2.40 .
8 Si 4e 10 Si 4e 5.41 .
9 Si 4e 10 Si 4e 3.55 .
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-569247
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