Material:

ZrTiFe4

ID:

MMD-2164

Explore database:

Compounds with the same formula: ZrTiFe4 (1 entry found)
Compounds with the same elements: Zr-Ti-Fe (1 entry 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

trigonal

Space group number

164

Hermann-Mauguin

P-3m1

Hall

-P 3 2"

Point group

-3m

Structure data:

Normalized formula

ZrTiFe4

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

5

Structure search

MP

Lattice parameters:

a (Å)

4.9120

b (Å)

4.9120

c (Å)

7.9367

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

165.835

Density (g/cm3)

7.259

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-281.3 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: ZrTiFe4

1 entry found

Compounds with the same elements: Zr-Ti-Fe

1 entry found

Binary compounds in Zr-Ti system

No entries found

Binary compounds in Zr-Fe system

7 entries found

Binary compounds in Ti-Fe system

4 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.64 μB/cell

Averaged magnetic moment

0.97 μB/atom

Magnetic polarization, Js = μ0Ms

0.82 T (= 652.5 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 2d 0.666667 0.333333 0.929514 -0.36 . .
2 Zr 2d 0.333333 0.666667 0.070486 -0.36 . .
3 Ti 2d 0.333333 0.666667 0.448234 -0.61 . .
4 Ti 2d 0.666667 0.333333 0.551766 -0.61 . .
5 Fe 1b 0.000000 0.000000 0.500000 1.78 . .
6 Fe 1a 0.000000 0.000000 0.000000 1.88 . .
7 Fe 6i 0.831314 0.168686 0.256910 1.85 . .
8 Fe 6i 0.831314 0.662629 0.256910 1.85 . .
9 Fe 6i 0.337371 0.168686 0.256910 1.85 . .
10 Fe 6i 0.168686 0.831314 0.743090 1.85 . .
11 Fe 6i 0.168686 0.337371 0.743090 1.85 . .
12 Fe 6i 0.662629 0.831314 0.743090 1.85 . .
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 2d 2 Zr 2d 3.05 .
1 Zr 2d 3 Ti 2d 4.76 .
1 Zr 2d 4 Ti 2d 3.00 .
1 Zr 2d 5 Fe 1b 4.43 .
1 Zr 2d 6 Fe 1a 2.89 .
1 Zr 2d 7 Fe 6i 2.95 .
1 Zr 2d 8 Fe 6i 2.95 .
1 Zr 2d 9 Fe 6i 2.95 .
1 Zr 2d 10 Fe 6i 2.87 .
1 Zr 2d 11 Fe 6i 2.87 .
1 Zr 2d 12 Fe 6i 2.87 .
2 Zr 2d 3 Ti 2d 3.00 .
2 Zr 2d 4 Ti 2d 4.76 .
2 Zr 2d 5 Fe 1b 4.43 .
2 Zr 2d 6 Fe 1a 2.89 .
2 Zr 2d 7 Fe 6i 2.87 .
2 Zr 2d 8 Fe 6i 2.87 .
2 Zr 2d 9 Fe 6i 2.87 .
2 Zr 2d 10 Fe 6i 2.95 .
2 Zr 2d 11 Fe 6i 2.95 .
2 Zr 2d 12 Fe 6i 2.95 .
3 Ti 2d 4 Ti 2d 2.95 .
3 Ti 2d 5 Fe 1b 2.87 .
3 Ti 2d 6 Fe 1a 4.55 .
3 Ti 2d 7 Fe 6i 2.89 .
3 Ti 2d 8 Fe 6i 2.89 .
3 Ti 2d 9 Fe 6i 2.89 .
3 Ti 2d 10 Fe 6i 2.73 .
3 Ti 2d 11 Fe 6i 2.73 .
3 Ti 2d 12 Fe 6i 2.73 .
4 Ti 2d 5 Fe 1b 2.87 .
4 Ti 2d 6 Fe 1a 4.55 .
4 Ti 2d 7 Fe 6i 2.73 .
4 Ti 2d 8 Fe 6i 2.73 .
4 Ti 2d 9 Fe 6i 2.73 .
4 Ti 2d 10 Fe 6i 2.89 .
4 Ti 2d 11 Fe 6i 2.89 .
4 Ti 2d 12 Fe 6i 2.89 .
5 Fe 1b 6 Fe 1a 3.97 .
5 Fe 1b 7 Fe 6i 2.40 .
5 Fe 1b 8 Fe 6i 2.40 .
5 Fe 1b 9 Fe 6i 2.40 .
5 Fe 1b 10 Fe 6i 2.40 .
5 Fe 1b 11 Fe 6i 2.40 .
5 Fe 1b 12 Fe 6i 2.40 .
6 Fe 1a 7 Fe 6i 2.49 .
6 Fe 1a 8 Fe 6i 2.49 .
6 Fe 1a 9 Fe 6i 2.49 .
6 Fe 1a 10 Fe 6i 2.49 .
6 Fe 1a 11 Fe 6i 2.49 .
6 Fe 1a 12 Fe 6i 2.49 .
7 Fe 6i 8 Fe 6i 2.43 .
7 Fe 6i 9 Fe 6i 2.43 .
7 Fe 6i 10 Fe 6i 4.78 .
7 Fe 6i 11 Fe 6i 4.12 .
7 Fe 6i 12 Fe 6i 4.12 .
8 Fe 6i 9 Fe 6i 2.43 .
8 Fe 6i 10 Fe 6i 4.12 .
8 Fe 6i 11 Fe 6i 4.78 .
8 Fe 6i 12 Fe 6i 4.12 .
9 Fe 6i 10 Fe 6i 4.12 .
9 Fe 6i 11 Fe 6i 4.12 .
9 Fe 6i 12 Fe 6i 4.78 .
10 Fe 6i 11 Fe 6i 2.43 .
10 Fe 6i 12 Fe 6i 2.43 .
11 Fe 6i 12 Fe 6i 2.43 .
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-1215291
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