Material:

TiFe2

ID:

MMD-1206

Explore database:

Compounds with the same formula: TiFe2 (1 entry found)
Compounds with the same elements: Ti-Fe (4 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

TiFe2

The number of formula units per unit cell

4

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)

4.7831

b (Å)

4.7831

c (Å)

7.7702

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

153.950

Density (g/cm3)

6.884

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-294.2 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: TiFe2

1 entry found

Compounds with the same elements: Ti-Fe

4 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

10.39 μB/cell

Averaged magnetic moment

0.87 μB/atom

Magnetic polarization, Js = μ0Ms

0.79 T (= 628.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.30 MJ/m3 (= -0.29 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.79

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ti 4f 0.333333 0.666667 0.437615 -0.52 . .
2 Ti 4f 0.666667 0.333333 0.937615 -0.52 . .
3 Ti 4f 0.666667 0.333333 0.562385 -0.52 . .
4 Ti 4f 0.333333 0.666667 0.062385 -0.52 . .
5 Fe 6h 0.661196 0.830598 0.750000 1.70 . .
6 Fe 6h 0.338804 0.169402 0.250000 1.70 . .
7 Fe 6h 0.830598 0.169402 0.250000 1.70 . .
8 Fe 6h 0.169402 0.338804 0.750000 1.70 . .
9 Fe 6h 0.169402 0.830598 0.750000 1.70 . .
10 Fe 6h 0.830598 0.661196 0.250000 1.70 . .
11 Fe 2a 0.000000 0.000000 0.500000 1.55 . .
12 Fe 2a 0.000000 0.000000 0.000000 1.55 . .
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 Ti 4f 2 Ti 4f 4.77 .
1 Ti 4f 3 Ti 4f 2.93 .
1 Ti 4f 4 Ti 4f 2.92 .
1 Ti 4f 5 Fe 6h 2.78 .
1 Ti 4f 6 Fe 6h 2.80 .
1 Ti 4f 7 Fe 6h 2.80 .
1 Ti 4f 8 Fe 6h 2.78 .
1 Ti 4f 9 Fe 6h 2.78 .
1 Ti 4f 10 Fe 6h 2.80 .
1 Ti 4f 11 Fe 2a 2.80 .
1 Ti 4f 12 Fe 2a 4.38 .
2 Ti 4f 3 Ti 4f 2.92 .
2 Ti 4f 4 Ti 4f 2.93 .
2 Ti 4f 5 Fe 6h 2.80 .
2 Ti 4f 6 Fe 6h 2.78 .
2 Ti 4f 7 Fe 6h 2.78 .
2 Ti 4f 8 Fe 6h 2.80 .
2 Ti 4f 9 Fe 6h 2.80 .
2 Ti 4f 10 Fe 6h 2.78 .
2 Ti 4f 11 Fe 2a 4.38 .
2 Ti 4f 12 Fe 2a 2.80 .
3 Ti 4f 4 Ti 4f 4.77 .
3 Ti 4f 5 Fe 6h 2.80 .
3 Ti 4f 6 Fe 6h 2.78 .
3 Ti 4f 7 Fe 6h 2.78 .
3 Ti 4f 8 Fe 6h 2.80 .
3 Ti 4f 9 Fe 6h 2.80 .
3 Ti 4f 10 Fe 6h 2.78 .
3 Ti 4f 11 Fe 2a 2.80 .
3 Ti 4f 12 Fe 2a 4.38 .
4 Ti 4f 5 Fe 6h 2.78 .
4 Ti 4f 6 Fe 6h 2.80 .
4 Ti 4f 7 Fe 6h 2.80 .
4 Ti 4f 8 Fe 6h 2.78 .
4 Ti 4f 9 Fe 6h 2.78 .
4 Ti 4f 10 Fe 6h 2.80 .
4 Ti 4f 11 Fe 2a 4.38 .
4 Ti 4f 12 Fe 2a 2.80 .
5 Fe 6h 6 Fe 6h 4.75 .
5 Fe 6h 7 Fe 6h 4.13 .
5 Fe 6h 8 Fe 6h 2.35 .
5 Fe 6h 9 Fe 6h 2.35 .
5 Fe 6h 10 Fe 6h 4.13 .
5 Fe 6h 11 Fe 2a 2.40 .
5 Fe 6h 12 Fe 2a 2.40 .
6 Fe 6h 7 Fe 6h 2.35 .
6 Fe 6h 8 Fe 6h 4.13 .
6 Fe 6h 9 Fe 6h 4.13 .
6 Fe 6h 10 Fe 6h 2.35 .
6 Fe 6h 11 Fe 2a 2.40 .
6 Fe 6h 12 Fe 2a 2.40 .
7 Fe 6h 8 Fe 6h 4.13 .
7 Fe 6h 9 Fe 6h 4.75 .
7 Fe 6h 10 Fe 6h 2.35 .
7 Fe 6h 11 Fe 2a 2.40 .
7 Fe 6h 12 Fe 2a 2.40 .
8 Fe 6h 9 Fe 6h 2.35 .
8 Fe 6h 10 Fe 6h 4.75 .
8 Fe 6h 11 Fe 2a 2.40 .
8 Fe 6h 12 Fe 2a 2.40 .
9 Fe 6h 10 Fe 6h 4.13 .
9 Fe 6h 11 Fe 2a 2.40 .
9 Fe 6h 12 Fe 2a 2.40 .
10 Fe 6h 11 Fe 2a 2.40 .
10 Fe 6h 12 Fe 2a 2.40 .
11 Fe 2a 12 Fe 2a 3.89 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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) = (16, 16, 8) 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-2454
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: