Material:

Ti4Fe

ID:

MMD-1117

Explore database:

Compounds with the same formula: Ti4Fe (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

orthorhombic

Space group number

69

Hermann-Mauguin

Fmmm

Hall

-F 2 2

Point group

mmm

Structure data:

Normalized formula

Ti4Fe

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

3.2869

b (Å)

4.5899

c (Å)

21.0241

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

317.183

Density (g/cm3)

5.179

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

2.3 meV/atom

Formation energy above hull

171.0 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Ti4Fe

1 entry found

Compounds with the same elements: Ti-Fe

4 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.02 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 Ti 8i 0.500000 0.000000 0.916978 -0.01 . .
2 Ti 8i 0.000000 0.000000 0.803435 0.00 . .
3 Ti 8i 0.500000 0.000000 0.696565 0.00 . .
4 Ti 8i 0.000000 0.000000 0.583022 -0.01 . .
5 Ti 8i 0.500000 0.500000 0.416978 -0.01 . .
6 Ti 8i 0.000000 0.500000 0.303435 0.00 . .
7 Ti 8i 0.500000 0.500000 0.196565 0.00 . .
8 Ti 8i 0.000000 0.500000 0.083022 -0.01 . .
9 Ti 8i 0.000000 0.000000 0.416978 -0.01 . .
10 Ti 8i 0.500000 0.000000 0.303435 0.00 . .
11 Ti 8i 0.000000 0.000000 0.196565 0.00 . .
12 Ti 8i 0.500000 0.000000 0.083022 -0.01 . .
13 Ti 8i 0.000000 0.500000 0.916978 -0.01 . .
14 Ti 8i 0.500000 0.500000 0.803435 0.00 . .
15 Ti 8i 0.000000 0.500000 0.696565 0.00 . .
16 Ti 8i 0.500000 0.500000 0.583022 -0.01 . .
17 Fe 4a 0.000000 0.000000 0.000000 0.02 . .
18 Fe 4a 0.000000 0.500000 0.500000 0.02 . .
19 Fe 4a 0.500000 0.000000 0.500000 0.02 . .
20 Fe 4a 0.500000 0.500000 0.000000 0.02 . .
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 8i 2 Ti 8i 2.90 .
1 Ti 8i 3 Ti 8i 4.63 .
1 Ti 8i 4 Ti 8i 7.21 .
1 Ti 8i 5 Ti 8i 10.76 .
1 Ti 8i 6 Ti 8i 8.60 .
1 Ti 8i 7 Ti 8i 6.31 .
1 Ti 8i 8 Ti 8i 4.49 .
1 Ti 8i 9 Ti 8i 10.64 .
1 Ti 8i 10 Ti 8i 8.12 .
1 Ti 8i 11 Ti 8i 6.10 .
1 Ti 8i 12 Ti 8i 3.49 .
1 Ti 8i 13 Ti 8i 2.82 .
1 Ti 8i 14 Ti 8i 3.31 .
1 Ti 8i 15 Ti 8i 5.43 .
1 Ti 8i 16 Ti 8i 7.39 .
1 Ti 8i 17 Fe 4a 2.40 .
1 Ti 8i 18 Fe 4a 9.21 .
1 Ti 8i 19 Fe 4a 8.77 .
1 Ti 8i 20 Fe 4a 2.88 .
2 Ti 8i 3 Ti 8i 2.78 .
2 Ti 8i 4 Ti 8i 4.63 .
2 Ti 8i 5 Ti 8i 8.60 .
2 Ti 8i 6 Ti 8i 10.76 .
2 Ti 8i 7 Ti 8i 8.73 .
2 Ti 8i 8 Ti 8i 6.31 .
2 Ti 8i 9 Ti 8i 8.12 .
2 Ti 8i 10 Ti 8i 10.64 .
2 Ti 8i 11 Ti 8i 8.27 .
2 Ti 8i 12 Ti 8i 6.10 .
2 Ti 8i 13 Ti 8i 3.31 .
2 Ti 8i 14 Ti 8i 2.82 .
2 Ti 8i 15 Ti 8i 3.21 .
2 Ti 8i 16 Ti 8i 5.43 .
2 Ti 8i 17 Fe 4a 4.13 .
2 Ti 8i 18 Fe 4a 6.78 .
2 Ti 8i 19 Fe 4a 6.59 .
2 Ti 8i 20 Fe 4a 5.00 .
3 Ti 8i 4 Ti 8i 2.90 .
3 Ti 8i 5 Ti 8i 6.31 .
3 Ti 8i 6 Ti 8i 8.73 .
3 Ti 8i 7 Ti 8i 10.76 .
3 Ti 8i 8 Ti 8i 8.60 .
3 Ti 8i 9 Ti 8i 6.10 .
3 Ti 8i 10 Ti 8i 8.27 .
3 Ti 8i 11 Ti 8i 10.64 .
3 Ti 8i 12 Ti 8i 8.12 .
3 Ti 8i 13 Ti 8i 5.43 .
3 Ti 8i 14 Ti 8i 3.21 .
3 Ti 8i 15 Ti 8i 2.82 .
3 Ti 8i 16 Ti 8i 3.31 .
3 Ti 8i 17 Fe 4a 6.59 .
3 Ti 8i 18 Fe 4a 5.00 .
3 Ti 8i 19 Fe 4a 4.13 .
3 Ti 8i 20 Fe 4a 6.78 .
4 Ti 8i 5 Ti 8i 4.49 .
4 Ti 8i 6 Ti 8i 6.31 .
4 Ti 8i 7 Ti 8i 8.60 .
4 Ti 8i 8 Ti 8i 10.76 .
4 Ti 8i 9 Ti 8i 3.49 .
4 Ti 8i 10 Ti 8i 6.10 .
4 Ti 8i 11 Ti 8i 8.12 .
4 Ti 8i 12 Ti 8i 10.64 .
4 Ti 8i 13 Ti 8i 7.39 .
4 Ti 8i 14 Ti 8i 5.43 .
4 Ti 8i 15 Ti 8i 3.31 .
4 Ti 8i 16 Ti 8i 2.82 .
4 Ti 8i 17 Fe 4a 8.77 .
4 Ti 8i 18 Fe 4a 2.88 .
4 Ti 8i 19 Fe 4a 2.40 .
4 Ti 8i 20 Fe 4a 9.21 .
5 Ti 8i 6 Ti 8i 2.90 .
5 Ti 8i 7 Ti 8i 4.63 .
5 Ti 8i 8 Ti 8i 7.21 .
5 Ti 8i 9 Ti 8i 2.82 .
5 Ti 8i 10 Ti 8i 3.31 .
5 Ti 8i 11 Ti 8i 5.43 .
5 Ti 8i 12 Ti 8i 7.39 .
5 Ti 8i 13 Ti 8i 10.64 .
5 Ti 8i 14 Ti 8i 8.12 .
5 Ti 8i 15 Ti 8i 6.10 .
5 Ti 8i 16 Ti 8i 3.49 .
5 Ti 8i 17 Fe 4a 9.21 .
5 Ti 8i 18 Fe 4a 2.40 .
5 Ti 8i 19 Fe 4a 2.88 .
5 Ti 8i 20 Fe 4a 8.77 .
6 Ti 8i 7 Ti 8i 2.78 .
6 Ti 8i 8 Ti 8i 4.63 .
6 Ti 8i 9 Ti 8i 3.31 .
6 Ti 8i 10 Ti 8i 2.82 .
6 Ti 8i 11 Ti 8i 3.21 .
6 Ti 8i 12 Ti 8i 5.43 .
6 Ti 8i 13 Ti 8i 8.12 .
6 Ti 8i 14 Ti 8i 10.64 .
6 Ti 8i 15 Ti 8i 8.27 .
6 Ti 8i 16 Ti 8i 6.10 .
6 Ti 8i 17 Fe 4a 6.78 .
6 Ti 8i 18 Fe 4a 4.13 .
6 Ti 8i 19 Fe 4a 5.00 .
6 Ti 8i 20 Fe 4a 6.59 .
7 Ti 8i 8 Ti 8i 2.90 .
7 Ti 8i 9 Ti 8i 5.43 .
7 Ti 8i 10 Ti 8i 3.21 .
7 Ti 8i 11 Ti 8i 2.82 .
7 Ti 8i 12 Ti 8i 3.31 .
7 Ti 8i 13 Ti 8i 6.10 .
7 Ti 8i 14 Ti 8i 8.27 .
7 Ti 8i 15 Ti 8i 10.64 .
7 Ti 8i 16 Ti 8i 8.12 .
7 Ti 8i 17 Fe 4a 5.00 .
7 Ti 8i 18 Fe 4a 6.59 .
7 Ti 8i 19 Fe 4a 6.78 .
7 Ti 8i 20 Fe 4a 4.13 .
8 Ti 8i 9 Ti 8i 7.39 .
8 Ti 8i 10 Ti 8i 5.43 .
8 Ti 8i 11 Ti 8i 3.31 .
8 Ti 8i 12 Ti 8i 2.82 .
8 Ti 8i 13 Ti 8i 3.49 .
8 Ti 8i 14 Ti 8i 6.10 .
8 Ti 8i 15 Ti 8i 8.12 .
8 Ti 8i 16 Ti 8i 10.64 .
8 Ti 8i 17 Fe 4a 2.88 .
8 Ti 8i 18 Fe 4a 8.77 .
8 Ti 8i 19 Fe 4a 9.21 .
8 Ti 8i 20 Fe 4a 2.40 .
9 Ti 8i 10 Ti 8i 2.90 .
9 Ti 8i 11 Ti 8i 4.63 .
9 Ti 8i 12 Ti 8i 7.21 .
9 Ti 8i 13 Ti 8i 10.76 .
9 Ti 8i 14 Ti 8i 8.60 .
9 Ti 8i 15 Ti 8i 6.31 .
9 Ti 8i 16 Ti 8i 4.49 .
9 Ti 8i 17 Fe 4a 8.77 .
9 Ti 8i 18 Fe 4a 2.88 .
9 Ti 8i 19 Fe 4a 2.40 .
9 Ti 8i 20 Fe 4a 9.21 .
10 Ti 8i 11 Ti 8i 2.78 .
10 Ti 8i 12 Ti 8i 4.63 .
10 Ti 8i 13 Ti 8i 8.60 .
10 Ti 8i 14 Ti 8i 10.76 .
10 Ti 8i 15 Ti 8i 8.73 .
10 Ti 8i 16 Ti 8i 6.31 .
10 Ti 8i 17 Fe 4a 6.59 .
10 Ti 8i 18 Fe 4a 5.00 .
10 Ti 8i 19 Fe 4a 4.13 .
10 Ti 8i 20 Fe 4a 6.78 .
11 Ti 8i 12 Ti 8i 2.90 .
11 Ti 8i 13 Ti 8i 6.31 .
11 Ti 8i 14 Ti 8i 8.73 .
11 Ti 8i 15 Ti 8i 10.76 .
11 Ti 8i 16 Ti 8i 8.60 .
11 Ti 8i 17 Fe 4a 4.13 .
11 Ti 8i 18 Fe 4a 6.78 .
11 Ti 8i 19 Fe 4a 6.59 .
11 Ti 8i 20 Fe 4a 5.00 .
12 Ti 8i 13 Ti 8i 4.49 .
12 Ti 8i 14 Ti 8i 6.31 .
12 Ti 8i 15 Ti 8i 8.60 .
12 Ti 8i 16 Ti 8i 10.76 .
12 Ti 8i 17 Fe 4a 2.40 .
12 Ti 8i 18 Fe 4a 9.21 .
12 Ti 8i 19 Fe 4a 8.77 .
12 Ti 8i 20 Fe 4a 2.88 .
13 Ti 8i 14 Ti 8i 2.90 .
13 Ti 8i 15 Ti 8i 4.63 .
13 Ti 8i 16 Ti 8i 7.21 .
13 Ti 8i 17 Fe 4a 2.88 .
13 Ti 8i 18 Fe 4a 8.77 .
13 Ti 8i 19 Fe 4a 9.21 .
13 Ti 8i 20 Fe 4a 2.40 .
14 Ti 8i 15 Ti 8i 2.78 .
14 Ti 8i 16 Ti 8i 4.63 .
14 Ti 8i 17 Fe 4a 5.00 .
14 Ti 8i 18 Fe 4a 6.59 .
14 Ti 8i 19 Fe 4a 6.78 .
14 Ti 8i 20 Fe 4a 4.13 .
15 Ti 8i 16 Ti 8i 2.90 .
15 Ti 8i 17 Fe 4a 6.78 .
15 Ti 8i 18 Fe 4a 4.13 .
15 Ti 8i 19 Fe 4a 5.00 .
15 Ti 8i 20 Fe 4a 6.59 .
16 Ti 8i 17 Fe 4a 9.21 .
16 Ti 8i 18 Fe 4a 2.40 .
16 Ti 8i 19 Fe 4a 2.88 .
16 Ti 8i 20 Fe 4a 8.77 .
17 Fe 4a 18 Fe 4a 10.76 .
17 Fe 4a 19 Fe 4a 10.64 .
17 Fe 4a 20 Fe 4a 2.82 .
18 Fe 4a 19 Fe 4a 2.82 .
18 Fe 4a 20 Fe 4a 10.64 .
19 Fe 4a 20 Fe 4a 10.76 .
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-1217161
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