Material:

TiFeAs

ID:

MMD-2089

Explore database:

Compounds with the same formula: TiFeAs (1 entry found)
Compounds with the same elements: Ti-Fe-As (2 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

189

Hermann-Mauguin

P-62m

Hall

P -6 -2

Point group

-6m2

Structure data:

Normalized formula

TiFeAs

The number of formula units per unit cell

3

The total number of atoms per unit cell

9

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.3409

b (Å)

6.3409

c (Å)

3.5895

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

124.987

Density (g/cm3)

7.120

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-663.5 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: TiFeAs

1 entry found

Compounds with the same elements: Ti-Fe-As

2 entries found

Binary compounds in Ti-Fe system

4 entries found

Binary compounds in Ti-As system

No entries found

Binary compounds in Fe-As system

4 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.54 μB/cell

Averaged magnetic moment

0.39 μB/atom

Magnetic polarization, Js = μ0Ms

0.33 T (= 262.6 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 Ti 3g 0.000000 0.410469 0.500000 -0.04 . .
2 Ti 3g 0.589531 0.589531 0.500000 -0.04 . .
3 Ti 3g 0.410469 0.000000 0.500000 -0.04 . .
4 Fe 3f 0.000000 0.750062 0.000000 1.25 . .
5 Fe 3f 0.249938 0.249938 0.000000 1.25 . .
6 Fe 3f 0.750062 0.000000 0.000000 1.25 . .
7 As 2c 0.333333 0.666667 0.000000 -0.01 . .
8 As 2c 0.666667 0.333333 0.000000 -0.01 . .
9 As 1b 0.000000 0.000000 0.500000 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 Ti 3g 2 Ti 3g 3.32 .
1 Ti 3g 3 Ti 3g 3.32 .
1 Ti 3g 4 Fe 3f 2.80 .
1 Ti 3g 5 Fe 3f 2.90 .
1 Ti 3g 6 Fe 3f 2.90 .
1 Ti 3g 7 As 2c 2.63 .
1 Ti 3g 8 As 2c 2.63 .
1 Ti 3g 9 As 1b 2.60 .
2 Ti 3g 3 Ti 3g 3.32 .
2 Ti 3g 4 Fe 3f 2.90 .
2 Ti 3g 5 Fe 3f 2.80 .
2 Ti 3g 6 Fe 3f 2.90 .
2 Ti 3g 7 As 2c 2.63 .
2 Ti 3g 8 As 2c 2.63 .
2 Ti 3g 9 As 1b 2.60 .
3 Ti 3g 4 Fe 3f 2.90 .
3 Ti 3g 5 Fe 3f 2.90 .
3 Ti 3g 6 Fe 3f 2.80 .
3 Ti 3g 7 As 2c 2.63 .
3 Ti 3g 8 As 2c 2.63 .
3 Ti 3g 9 As 1b 2.60 .
4 Fe 3f 5 Fe 3f 2.74 .
4 Fe 3f 6 Fe 3f 2.74 .
4 Fe 3f 7 As 2c 2.42 .
4 Fe 3f 8 As 2c 2.42 .
4 Fe 3f 9 As 1b 2.39 .
5 Fe 3f 6 Fe 3f 2.74 .
5 Fe 3f 7 As 2c 2.42 .
5 Fe 3f 8 As 2c 2.42 .
5 Fe 3f 9 As 1b 2.39 .
6 Fe 3f 7 As 2c 2.42 .
6 Fe 3f 8 As 2c 2.42 .
6 Fe 3f 9 As 1b 2.39 .
7 As 2c 8 As 2c 3.66 .
7 As 2c 9 As 1b 4.08 .
8 As 2c 9 As 1b 4.08 .
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-1095148
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