Material:

ZrFe6

ID:

MMD-703

Explore database:

Compounds with the same formula: ZrFe6 (1 entry found)
Compounds with the same elements: Zr-Fe (7 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

ZrFe6

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

AGA search

Lattice parameters:

a (Å)

6.1280

b (Å)

6.1280

c (Å)

4.8270

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

181.265

Density (g/cm3)

7.810

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-10.3 meV/atom

Formation energy above hull

118.0 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: ZrFe6

1 entry found

Compounds with the same elements: Zr-Fe

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

23.90 μB/cell

Averaged magnetic moment

1.71 μB/atom

Magnetic polarization, Js = μ0Ms

1.54 T (= 1225.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.04 MJ/m3 (= 0.05 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.15

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 8h 0.190730 0.190730 0.000000 2.10 . .
2 Fe 8h 0.809270 0.809270 0.000000 2.10 . .
3 Fe 8h 0.809270 0.190730 0.000000 2.10 . .
4 Fe 8h 0.190730 0.809270 0.000000 2.10 . .
5 Fe 8h 0.690730 0.690730 0.500000 2.10 . .
6 Fe 8h 0.309270 0.309270 0.500000 2.10 . .
7 Fe 8h 0.309270 0.690730 0.500000 2.10 . .
8 Fe 8h 0.690730 0.309270 0.500000 2.10 . .
9 Fe 4d 0.000000 0.500000 0.250000 2.08 . .
10 Fe 4d 0.000000 0.500000 0.750000 2.08 . .
11 Fe 4d 0.500000 0.000000 0.250000 2.08 . .
12 Fe 4d 0.500000 0.000000 0.750000 2.08 . .
13 Zr 2b 0.000000 0.000000 0.500000 -0.31 . .
14 Zr 2b 0.500000 0.500000 0.000000 -0.31 . .
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 Fe 8h 2 Fe 8h 3.31 .
1 Fe 8h 3 Fe 8h 2.34 .
1 Fe 8h 4 Fe 8h 2.34 .
1 Fe 8h 5 Fe 8h 4.96 .
1 Fe 8h 6 Fe 8h 2.62 .
1 Fe 8h 7 Fe 8h 3.97 .
1 Fe 8h 8 Fe 8h 3.97 .
1 Fe 8h 9 Fe 4d 2.53 .
1 Fe 8h 10 Fe 4d 2.53 .
1 Fe 8h 11 Fe 4d 2.53 .
1 Fe 8h 12 Fe 4d 2.53 .
1 Fe 8h 13 Zr 2b 2.93 .
1 Fe 8h 14 Zr 2b 2.68 .
2 Fe 8h 3 Fe 8h 2.34 .
2 Fe 8h 4 Fe 8h 2.34 .
2 Fe 8h 5 Fe 8h 2.62 .
2 Fe 8h 6 Fe 8h 4.96 .
2 Fe 8h 7 Fe 8h 3.97 .
2 Fe 8h 8 Fe 8h 3.97 .
2 Fe 8h 9 Fe 4d 2.53 .
2 Fe 8h 10 Fe 4d 2.53 .
2 Fe 8h 11 Fe 4d 2.53 .
2 Fe 8h 12 Fe 4d 2.53 .
2 Fe 8h 13 Zr 2b 2.93 .
2 Fe 8h 14 Zr 2b 2.68 .
3 Fe 8h 4 Fe 8h 3.31 .
3 Fe 8h 5 Fe 8h 3.97 .
3 Fe 8h 6 Fe 8h 3.97 .
3 Fe 8h 7 Fe 8h 4.96 .
3 Fe 8h 8 Fe 8h 2.62 .
3 Fe 8h 9 Fe 4d 2.53 .
3 Fe 8h 10 Fe 4d 2.53 .
3 Fe 8h 11 Fe 4d 2.53 .
3 Fe 8h 12 Fe 4d 2.53 .
3 Fe 8h 13 Zr 2b 2.93 .
3 Fe 8h 14 Zr 2b 2.68 .
4 Fe 8h 5 Fe 8h 3.97 .
4 Fe 8h 6 Fe 8h 3.97 .
4 Fe 8h 7 Fe 8h 2.62 .
4 Fe 8h 8 Fe 8h 4.96 .
4 Fe 8h 9 Fe 4d 2.53 .
4 Fe 8h 10 Fe 4d 2.53 .
4 Fe 8h 11 Fe 4d 2.53 .
4 Fe 8h 12 Fe 4d 2.53 .
4 Fe 8h 13 Zr 2b 2.93 .
4 Fe 8h 14 Zr 2b 2.68 .
5 Fe 8h 6 Fe 8h 3.31 .
5 Fe 8h 7 Fe 8h 2.34 .
5 Fe 8h 8 Fe 8h 2.34 .
5 Fe 8h 9 Fe 4d 2.53 .
5 Fe 8h 10 Fe 4d 2.53 .
5 Fe 8h 11 Fe 4d 2.53 .
5 Fe 8h 12 Fe 4d 2.53 .
5 Fe 8h 13 Zr 2b 2.68 .
5 Fe 8h 14 Zr 2b 2.93 .
6 Fe 8h 7 Fe 8h 2.34 .
6 Fe 8h 8 Fe 8h 2.34 .
6 Fe 8h 9 Fe 4d 2.53 .
6 Fe 8h 10 Fe 4d 2.53 .
6 Fe 8h 11 Fe 4d 2.53 .
6 Fe 8h 12 Fe 4d 2.53 .
6 Fe 8h 13 Zr 2b 2.68 .
6 Fe 8h 14 Zr 2b 2.93 .
7 Fe 8h 8 Fe 8h 3.31 .
7 Fe 8h 9 Fe 4d 2.53 .
7 Fe 8h 10 Fe 4d 2.53 .
7 Fe 8h 11 Fe 4d 2.53 .
7 Fe 8h 12 Fe 4d 2.53 .
7 Fe 8h 13 Zr 2b 2.68 .
7 Fe 8h 14 Zr 2b 2.93 .
8 Fe 8h 9 Fe 4d 2.53 .
8 Fe 8h 10 Fe 4d 2.53 .
8 Fe 8h 11 Fe 4d 2.53 .
8 Fe 8h 12 Fe 4d 2.53 .
8 Fe 8h 13 Zr 2b 2.68 .
8 Fe 8h 14 Zr 2b 2.93 .
9 Fe 4d 10 Fe 4d 2.41 .
9 Fe 4d 11 Fe 4d 4.33 .
9 Fe 4d 12 Fe 4d 4.96 .
9 Fe 4d 13 Zr 2b 3.29 .
9 Fe 4d 14 Zr 2b 3.29 .
10 Fe 4d 11 Fe 4d 4.96 .
10 Fe 4d 12 Fe 4d 4.33 .
10 Fe 4d 13 Zr 2b 3.29 .
10 Fe 4d 14 Zr 2b 3.29 .
11 Fe 4d 12 Fe 4d 2.41 .
11 Fe 4d 13 Zr 2b 3.29 .
11 Fe 4d 14 Zr 2b 3.29 .
12 Fe 4d 13 Zr 2b 3.29 .
12 Fe 4d 14 Zr 2b 3.29 .
13 Zr 2b 14 Zr 2b 4.96 .
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:

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) = (10, 10, 14) 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

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