Material:

Ti4Fe2P3

ID:

MMD-2213

Explore database:

Compounds with the same formula: Ti4Fe2P3 (1 entry found)
Compounds with the same elements: Ti-Fe-P (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

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

Ti4Fe2P3

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

3.4656

b (Å)

10.6502

c (Å)

6.3922

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

235.934

Density (g/cm3)

5.575

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1028.8 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: Ti4Fe2P3

1 entry found

Compounds with the same elements: Ti-Fe-P

4 entries found

Binary compounds in Ti-Fe system

4 entries found

Binary compounds in Ti-P system

No entries found

Binary compounds in Fe-P system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 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 2b 0.409063 0.000000 0.500000 -0.00 . .
2 Ti 2b 0.785495 0.207561 0.500000 -0.00 . .
3 Ti 4e 0.785495 0.792439 0.500000 -0.00 . .
4 Ti 4e 0.758264 0.000000 0.000000 0.00 . .
5 Ti 4e 0.909063 0.500000 0.500000 -0.00 . .
6 Ti 4e 0.285495 0.707561 0.500000 -0.00 . .
7 Ti 2a 0.285495 0.292439 0.500000 -0.00 . .
8 Ti 2a 0.258264 0.500000 0.000000 0.00 . .
9 Fe 4d 0.126603 0.876675 0.000000 0.00 . .
10 Fe 4d 0.126603 0.123325 0.000000 0.00 . .
11 Fe 4d 0.626603 0.376675 0.000000 -0.00 . .
12 Fe 4d 0.626603 0.623325 0.000000 -0.00 . .
13 P 4d 0.492509 0.171217 0.000000 0.00 . .
14 P 4d 0.492509 0.828783 0.000000 0.00 . .
15 P 4d 0.023359 0.000000 0.500000 -0.00 . .
16 P 4d 0.992509 0.671217 0.000000 0.00 . .
17 P 2b 0.992509 0.328783 0.000000 0.00 . .
18 P 2b 0.523359 0.500000 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 2b 2 Ti 2b 2.57 .
1 Ti 2b 3 Ti 4e 2.57 .
1 Ti 2b 4 Ti 4e 3.42 .
1 Ti 2b 5 Ti 4e 5.60 .
1 Ti 2b 6 Ti 4e 3.14 .
1 Ti 2b 7 Ti 2a 3.14 .
1 Ti 2b 8 Ti 2a 6.23 .
1 Ti 2b 9 Fe 4d 3.59 .
1 Ti 2b 10 Fe 4d 3.59 .
1 Ti 2b 11 Fe 4d 5.18 .
1 Ti 2b 12 Fe 4d 5.18 .
1 Ti 2b 13 P 4d 3.69 .
1 Ti 2b 14 P 4d 3.69 .
1 Ti 2b 15 P 4d 1.34 .
1 Ti 2b 16 P 4d 4.96 .
1 Ti 2b 17 P 2b 4.96 .
1 Ti 2b 18 P 2b 5.34 .
2 Ti 2b 3 Ti 4e 4.42 .
2 Ti 2b 4 Ti 4e 3.89 .
2 Ti 2b 5 Ti 4e 3.14 .
2 Ti 2b 6 Ti 4e 5.60 .
2 Ti 2b 7 Ti 2a 1.95 .
2 Ti 2b 8 Ti 2a 4.75 .
2 Ti 2b 9 Fe 4d 4.90 .
2 Ti 2b 10 Fe 4d 3.52 .
2 Ti 2b 11 Fe 4d 3.71 .
2 Ti 2b 12 Fe 4d 5.49 .
2 Ti 2b 13 P 4d 3.38 .
2 Ti 2b 14 P 4d 5.25 .
2 Ti 2b 15 P 4d 2.36 .
2 Ti 2b 16 P 4d 5.93 .
2 Ti 2b 17 P 2b 3.52 .
2 Ti 2b 18 P 2b 3.24 .
3 Ti 4e 4 Ti 4e 3.89 .
3 Ti 4e 5 Ti 4e 3.14 .
3 Ti 4e 6 Ti 4e 1.95 .
3 Ti 4e 7 Ti 2a 5.60 .
3 Ti 4e 8 Ti 2a 4.75 .
3 Ti 4e 9 Fe 4d 3.52 .
3 Ti 4e 10 Fe 4d 4.90 .
3 Ti 4e 11 Fe 4d 5.49 .
3 Ti 4e 12 Fe 4d 3.71 .
3 Ti 4e 13 P 4d 5.25 .
3 Ti 4e 14 P 4d 3.38 .
3 Ti 4e 15 P 4d 2.36 .
3 Ti 4e 16 P 4d 3.52 .
3 Ti 4e 17 P 2b 5.93 .
3 Ti 4e 18 P 2b 3.24 .
4 Ti 4e 5 Ti 4e 6.23 .
4 Ti 4e 6 Ti 4e 4.75 .
4 Ti 4e 7 Ti 2a 4.75 .
4 Ti 4e 8 Ti 2a 5.60 .
4 Ti 4e 9 Fe 4d 1.83 .
4 Ti 4e 10 Fe 4d 1.83 .
4 Ti 4e 11 Fe 4d 4.04 .
4 Ti 4e 12 Fe 4d 4.04 .
4 Ti 4e 13 P 4d 2.04 .
4 Ti 4e 14 P 4d 2.04 .
4 Ti 4e 15 P 4d 3.33 .
4 Ti 4e 16 P 4d 3.59 .
4 Ti 4e 17 P 2b 3.59 .
4 Ti 4e 18 P 2b 6.26 .
5 Ti 4e 6 Ti 4e 2.57 .
5 Ti 4e 7 Ti 2a 2.57 .
5 Ti 4e 8 Ti 2a 3.42 .
5 Ti 4e 9 Fe 4d 5.18 .
5 Ti 4e 10 Fe 4d 5.18 .
5 Ti 4e 11 Fe 4d 3.59 .
5 Ti 4e 12 Fe 4d 3.59 .
5 Ti 4e 13 P 4d 4.96 .
5 Ti 4e 14 P 4d 4.96 .
5 Ti 4e 15 P 4d 5.34 .
5 Ti 4e 16 P 4d 3.69 .
5 Ti 4e 17 P 2b 3.69 .
5 Ti 4e 18 P 2b 1.34 .
6 Ti 4e 7 Ti 2a 4.42 .
6 Ti 4e 8 Ti 2a 3.89 .
6 Ti 4e 9 Fe 4d 3.71 .
6 Ti 4e 10 Fe 4d 5.49 .
6 Ti 4e 11 Fe 4d 4.90 .
6 Ti 4e 12 Fe 4d 3.52 .
6 Ti 4e 13 P 4d 5.93 .
6 Ti 4e 14 P 4d 3.52 .
6 Ti 4e 15 P 4d 3.24 .
6 Ti 4e 16 P 4d 3.38 .
6 Ti 4e 17 P 2b 5.25 .
6 Ti 4e 18 P 2b 2.36 .
7 Ti 2a 8 Ti 2a 3.89 .
7 Ti 2a 9 Fe 4d 5.49 .
7 Ti 2a 10 Fe 4d 3.71 .
7 Ti 2a 11 Fe 4d 3.52 .
7 Ti 2a 12 Fe 4d 4.90 .
7 Ti 2a 13 P 4d 3.52 .
7 Ti 2a 14 P 4d 5.93 .
7 Ti 2a 15 P 4d 3.24 .
7 Ti 2a 16 P 4d 5.25 .
7 Ti 2a 17 P 2b 3.38 .
7 Ti 2a 18 P 2b 2.36 .
8 Ti 2a 9 Fe 4d 4.04 .
8 Ti 2a 10 Fe 4d 4.04 .
8 Ti 2a 11 Fe 4d 1.83 .
8 Ti 2a 12 Fe 4d 1.83 .
8 Ti 2a 13 P 4d 3.59 .
8 Ti 2a 14 P 4d 3.59 .
8 Ti 2a 15 P 4d 6.26 .
8 Ti 2a 16 P 4d 2.04 .
8 Ti 2a 17 P 2b 2.04 .
8 Ti 2a 18 P 2b 3.33 .
9 Fe 4d 10 Fe 4d 2.63 .
9 Fe 4d 11 Fe 4d 5.60 .
9 Fe 4d 12 Fe 4d 3.21 .
9 Fe 4d 13 P 4d 3.38 .
9 Fe 4d 14 P 4d 1.37 .
9 Fe 4d 15 P 4d 3.47 .
9 Fe 4d 16 P 4d 2.24 .
9 Fe 4d 17 P 2b 4.84 .
9 Fe 4d 18 P 2b 5.31 .
10 Fe 4d 11 Fe 4d 3.21 .
10 Fe 4d 12 Fe 4d 5.60 .
10 Fe 4d 13 P 4d 1.37 .
10 Fe 4d 14 P 4d 3.38 .
10 Fe 4d 15 P 4d 3.47 .
10 Fe 4d 16 P 4d 4.84 .
10 Fe 4d 17 P 2b 2.24 .
10 Fe 4d 18 P 2b 5.31 .
11 Fe 4d 12 Fe 4d 2.63 .
11 Fe 4d 13 P 4d 2.24 .
11 Fe 4d 14 P 4d 4.84 .
11 Fe 4d 15 P 4d 5.31 .
11 Fe 4d 16 P 4d 3.38 .
11 Fe 4d 17 P 2b 1.37 .
11 Fe 4d 18 P 2b 3.47 .
12 Fe 4d 13 P 4d 4.84 .
12 Fe 4d 14 P 4d 2.24 .
12 Fe 4d 15 P 4d 5.31 .
12 Fe 4d 16 P 4d 1.37 .
12 Fe 4d 17 P 2b 3.38 .
12 Fe 4d 18 P 2b 3.47 .
13 P 4d 14 P 4d 3.65 .
13 P 4d 15 P 4d 4.02 .
13 P 4d 16 P 4d 5.60 .
13 P 4d 17 P 2b 2.41 .
13 P 4d 18 P 2b 4.74 .
14 P 4d 15 P 4d 4.02 .
14 P 4d 16 P 4d 2.41 .
14 P 4d 17 P 2b 5.60 .
14 P 4d 18 P 2b 4.74 .
15 P 4d 16 P 4d 4.74 .
15 P 4d 17 P 2b 4.74 .
15 P 4d 18 P 2b 5.60 .
16 P 4d 17 P 2b 3.65 .
16 P 4d 18 P 2b 4.02 .
17 P 2b 18 P 2b 4.02 .
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-1217126
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