Material:

TiFeP

ID:

MMD-2094

Explore database:

Compounds with the same formula: TiFeP (2 entries 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

TiFeP

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)

6.0023

b (Å)

3.6176

c (Å)

6.7950

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

147.546

Density (g/cm3)

6.063

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1068.9 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: TiFeP

2 entries 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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ti 4c 0.250000 0.020454 0.817224 0.00 . .
2 Ti 4c 0.250000 0.520454 0.682776 0.00 . .
3 Ti 4c 0.750000 0.979546 0.182776 0.00 . .
4 Ti 4c 0.750000 0.479546 0.317224 0.00 . .
5 Fe 4c 0.250000 0.148995 0.437509 0.00 . .
6 Fe 4c 0.250000 0.648995 0.062491 0.00 . .
7 Fe 4c 0.750000 0.851005 0.562491 0.00 . .
8 Fe 4c 0.750000 0.351005 0.937509 0.00 . .
9 P 4c 0.250000 0.775931 0.380604 -0.00 . .
10 P 4c 0.250000 0.275931 0.119396 -0.00 . .
11 P 4c 0.750000 0.224069 0.619396 -0.00 . .
12 P 4c 0.750000 0.724069 0.880604 -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 4c 2 Ti 4c 2.03 .
1 Ti 4c 3 Ti 4c 3.90 .
1 Ti 4c 4 Ti 4c 4.83 .
1 Ti 4c 5 Fe 4c 2.62 .
1 Ti 4c 6 Fe 4c 2.14 .
1 Ti 4c 7 Fe 4c 3.52 .
1 Ti 4c 8 Fe 4c 3.33 .
1 Ti 4c 9 P 4c 3.10 .
1 Ti 4c 10 P 4c 2.25 .
1 Ti 4c 11 P 4c 3.37 .
1 Ti 4c 12 P 4c 3.22 .
2 Ti 4c 3 Ti 4c 4.83 .
2 Ti 4c 4 Ti 4c 3.90 .
2 Ti 4c 5 Fe 4c 2.14 .
2 Ti 4c 6 Fe 4c 2.62 .
2 Ti 4c 7 Fe 4c 3.33 .
2 Ti 4c 8 Fe 4c 3.52 .
2 Ti 4c 9 P 4c 2.25 .
2 Ti 4c 10 P 4c 3.10 .
2 Ti 4c 11 P 4c 3.22 .
2 Ti 4c 12 P 4c 3.37 .
3 Ti 4c 4 Ti 4c 2.03 .
3 Ti 4c 5 Fe 4c 3.52 .
3 Ti 4c 6 Fe 4c 3.33 .
3 Ti 4c 7 Fe 4c 2.62 .
3 Ti 4c 8 Fe 4c 2.14 .
3 Ti 4c 9 P 4c 3.37 .
3 Ti 4c 10 P 4c 3.22 .
3 Ti 4c 11 P 4c 3.10 .
3 Ti 4c 12 P 4c 2.25 .
4 Ti 4c 5 Fe 4c 3.33 .
4 Ti 4c 6 Fe 4c 3.52 .
4 Ti 4c 7 Fe 4c 2.14 .
4 Ti 4c 8 Fe 4c 2.62 .
4 Ti 4c 9 P 4c 3.22 .
4 Ti 4c 10 P 4c 3.37 .
4 Ti 4c 11 P 4c 2.25 .
4 Ti 4c 12 P 4c 3.10 .
5 Fe 4c 6 Fe 4c 3.12 .
5 Fe 4c 7 Fe 4c 3.30 .
5 Fe 4c 8 Fe 4c 4.59 .
5 Fe 4c 9 P 4c 1.40 .
5 Fe 4c 10 P 4c 2.21 .
5 Fe 4c 11 P 4c 3.26 .
5 Fe 4c 12 P 4c 4.52 .
6 Fe 4c 7 Fe 4c 4.59 .
6 Fe 4c 8 Fe 4c 3.30 .
6 Fe 4c 9 P 4c 2.21 .
6 Fe 4c 10 P 4c 1.40 .
6 Fe 4c 11 P 4c 4.52 .
6 Fe 4c 12 P 4c 3.26 .
7 Fe 4c 8 Fe 4c 3.12 .
7 Fe 4c 9 P 4c 3.26 .
7 Fe 4c 10 P 4c 4.52 .
7 Fe 4c 11 P 4c 1.40 .
7 Fe 4c 12 P 4c 2.21 .
8 Fe 4c 9 P 4c 4.52 .
8 Fe 4c 10 P 4c 3.26 .
8 Fe 4c 11 P 4c 2.21 .
8 Fe 4c 12 P 4c 1.40 .
9 P 4c 10 P 4c 2.53 .
9 P 4c 11 P 4c 3.78 .
9 P 4c 12 P 4c 4.54 .
10 P 4c 11 P 4c 4.54 .
10 P 4c 12 P 4c 3.78 .
11 P 4c 12 P 4c 2.53 .
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-1101870
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