Material:

Zr(Fe2Si)2

ID:

MMD-2341

Explore database:

Compounds with the same formula: Zr(Fe2Si)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

136

Hermann-Mauguin

P4_2/mnm

Hall

-P 4n 2n

Point group

4/mmm

Structure data:

Normalized formula

Zr(Fe2Si)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

6.9178

b (Å)

6.9178

c (Å)

3.7273

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

178.372

Density (g/cm3)

6.903

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-512.7 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(Fe2Si)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

7.32 μB/cell

Averaged magnetic moment

0.52 μB/atom

Magnetic polarization, Js = μ0Ms

0.48 T (= 382.0 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 2b 0.500000 0.500000 0.000000 -0.11 . .
2 Zr 2b 0.000000 0.000000 0.500000 -0.11 . .
3 Fe 8i 0.588272 0.147685 0.500000 0.99 . .
4 Fe 8i 0.411728 0.852315 0.500000 0.99 . .
5 Fe 8i 0.147685 0.588272 0.500000 0.99 . .
6 Fe 8i 0.852315 0.411728 0.500000 0.99 . .
7 Fe 8i 0.088272 0.352315 0.000000 0.99 . .
8 Fe 8i 0.911728 0.647685 0.000000 0.99 . .
9 Fe 8i 0.647685 0.911728 0.000000 0.99 . .
10 Fe 8i 0.352315 0.088272 0.000000 0.99 . .
11 Si 4g 0.217268 0.782732 0.000000 -0.04 . .
12 Si 4g 0.282732 0.282732 0.500000 -0.04 . .
13 Si 4g 0.717268 0.717268 0.500000 -0.04 . .
14 Si 4g 0.782732 0.217268 0.000000 -0.04 . .
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 2b 2 Zr 2b 5.23 .
1 Zr 2b 3 Fe 8i 3.13 .
1 Zr 2b 4 Fe 8i 3.13 .
1 Zr 2b 5 Fe 8i 3.13 .
1 Zr 2b 6 Fe 8i 3.13 .
1 Zr 2b 7 Fe 8i 3.03 .
1 Zr 2b 8 Fe 8i 3.03 .
1 Zr 2b 9 Fe 8i 3.03 .
1 Zr 2b 10 Fe 8i 3.03 .
1 Zr 2b 11 Si 4g 2.77 .
1 Zr 2b 12 Si 4g 2.83 .
1 Zr 2b 13 Si 4g 2.83 .
1 Zr 2b 14 Si 4g 2.77 .
2 Zr 2b 3 Fe 8i 3.03 .
2 Zr 2b 4 Fe 8i 3.03 .
2 Zr 2b 5 Fe 8i 3.03 .
2 Zr 2b 6 Fe 8i 3.03 .
2 Zr 2b 7 Fe 8i 3.13 .
2 Zr 2b 8 Fe 8i 3.13 .
2 Zr 2b 9 Fe 8i 3.13 .
2 Zr 2b 10 Fe 8i 3.13 .
2 Zr 2b 11 Si 4g 2.83 .
2 Zr 2b 12 Si 4g 2.77 .
2 Zr 2b 13 Si 4g 2.77 .
2 Zr 2b 14 Si 4g 2.83 .
3 Fe 8i 4 Fe 8i 2.38 .
3 Fe 8i 5 Fe 8i 4.31 .
3 Fe 8i 6 Fe 8i 2.58 .
3 Fe 8i 7 Fe 8i 4.18 .
3 Fe 8i 8 Fe 8i 4.52 .
3 Fe 8i 9 Fe 8i 2.51 .
3 Fe 8i 10 Fe 8i 2.51 .
3 Fe 8i 11 Si 4g 4.05 .
3 Fe 8i 12 Si 4g 2.31 .
3 Fe 8i 13 Si 4g 3.11 .
3 Fe 8i 14 Si 4g 2.35 .
4 Fe 8i 5 Fe 8i 2.58 .
4 Fe 8i 6 Fe 8i 4.31 .
4 Fe 8i 7 Fe 8i 4.52 .
4 Fe 8i 8 Fe 8i 4.18 .
4 Fe 8i 9 Fe 8i 2.51 .
4 Fe 8i 10 Fe 8i 2.51 .
4 Fe 8i 11 Si 4g 2.35 .
4 Fe 8i 12 Si 4g 3.11 .
4 Fe 8i 13 Si 4g 2.31 .
4 Fe 8i 14 Si 4g 4.05 .
5 Fe 8i 6 Fe 8i 2.38 .
5 Fe 8i 7 Fe 8i 2.51 .
5 Fe 8i 8 Fe 8i 2.51 .
5 Fe 8i 9 Fe 8i 4.52 .
5 Fe 8i 10 Fe 8i 4.18 .
5 Fe 8i 11 Si 4g 2.35 .
5 Fe 8i 12 Si 4g 2.31 .
5 Fe 8i 13 Si 4g 3.11 .
5 Fe 8i 14 Si 4g 4.05 .
6 Fe 8i 7 Fe 8i 2.51 .
6 Fe 8i 8 Fe 8i 2.51 .
6 Fe 8i 9 Fe 8i 4.18 .
6 Fe 8i 10 Fe 8i 4.52 .
6 Fe 8i 11 Si 4g 4.05 .
6 Fe 8i 12 Si 4g 3.11 .
6 Fe 8i 13 Si 4g 2.31 .
6 Fe 8i 14 Si 4g 2.35 .
7 Fe 8i 8 Fe 8i 2.38 .
7 Fe 8i 9 Fe 8i 4.31 .
7 Fe 8i 10 Fe 8i 2.58 .
7 Fe 8i 11 Si 4g 3.11 .
7 Fe 8i 12 Si 4g 2.35 .
7 Fe 8i 13 Si 4g 4.05 .
7 Fe 8i 14 Si 4g 2.31 .
8 Fe 8i 9 Fe 8i 2.58 .
8 Fe 8i 10 Fe 8i 4.31 .
8 Fe 8i 11 Si 4g 2.31 .
8 Fe 8i 12 Si 4g 4.05 .
8 Fe 8i 13 Si 4g 2.35 .
8 Fe 8i 14 Si 4g 3.11 .
9 Fe 8i 10 Fe 8i 2.38 .
9 Fe 8i 11 Si 4g 3.11 .
9 Fe 8i 12 Si 4g 4.05 .
9 Fe 8i 13 Si 4g 2.35 .
9 Fe 8i 14 Si 4g 2.31 .
10 Fe 8i 11 Si 4g 2.31 .
10 Fe 8i 12 Si 4g 2.35 .
10 Fe 8i 13 Si 4g 4.05 .
10 Fe 8i 14 Si 4g 3.11 .
11 Si 4g 12 Si 4g 3.96 .
11 Si 4g 13 Si 4g 3.96 .
11 Si 4g 14 Si 4g 4.25 .
12 Si 4g 13 Si 4g 4.25 .
12 Si 4g 14 Si 4g 3.96 .
13 Si 4g 14 Si 4g 3.96 .
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-19792
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