Material:

Ti3Fe5P4

ID:

MMD-2215

Explore database:

Compounds with the same formula: Ti3Fe5P4 (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

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

Ti3Fe5P4

The number of formula units per unit cell

1

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

12

Structure search

MP

Lattice parameters:

a (Å)

5.9346

b (Å)

3.5791

c (Å)

6.7112

α (deg.)

90.000

β (deg.)

90.792

γ (deg.)

90.000

Volume (Å3)

142.535

Density (g/cm3)

6.369

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-916.8 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: Ti3Fe5P4

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

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 1a 0.979100 0.000000 0.683052 -0.00 . .
2 Ti 1b 0.523695 0.500000 0.171908 -0.00 . .
3 Ti 1b 0.028401 0.500000 0.322500 -0.00 . .
4 Fe 1a 0.354907 0.000000 0.441976 -0.01 . .
5 Fe 1a 0.850430 0.000000 0.058339 -0.00 . .
6 Fe 1b 0.642996 0.500000 0.561403 -0.01 . .
7 Fe 1b 0.145736 0.500000 0.937942 -0.00 . .
8 Fe 1a 0.468004 0.000000 0.825628 0.04 . .
9 P 1a 0.728495 0.000000 0.377692 0.00 . .
10 P 1a 0.228702 0.000000 0.112140 -0.00 . .
11 P 1b 0.284062 0.500000 0.633948 0.00 . .
12 P 1b 0.765472 0.500000 0.873472 -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 1a 2 Ti 1b 4.64 .
1 Ti 1a 3 Ti 1b 3.03 .
1 Ti 1a 4 Fe 1a 2.77 .
1 Ti 1a 5 Fe 1a 2.64 .
1 Ti 1a 6 Fe 1b 2.79 .
1 Ti 1a 7 Fe 1b 2.66 .
1 Ti 1a 8 Fe 1a 3.04 .
1 Ti 1a 9 P 1a 2.52 .
1 Ti 1a 10 P 1a 3.22 .
1 Ti 1a 11 P 1b 2.57 .
1 Ti 1a 12 P 1b 2.55 .
2 Ti 1b 3 Ti 1b 3.12 .
2 Ti 1b 4 Fe 1a 2.75 .
2 Ti 1b 5 Fe 1a 2.75 .
2 Ti 1b 6 Fe 1b 2.70 .
2 Ti 1b 7 Fe 1b 2.72 .
2 Ti 1b 8 Fe 1a 2.95 .
2 Ti 1b 9 P 1a 2.56 .
2 Ti 1b 10 P 1a 2.53 .
2 Ti 1b 11 P 1b 3.43 .
2 Ti 1b 12 P 1b 2.48 .
3 Ti 1b 4 Fe 1a 2.75 .
3 Ti 1b 5 Fe 1a 2.72 .
3 Ti 1b 6 Fe 1b 2.81 .
3 Ti 1b 7 Fe 1b 2.68 .
3 Ti 1b 8 Fe 1a 4.60 .
3 Ti 1b 9 P 1a 2.55 .
3 Ti 1b 10 P 1a 2.58 .
3 Ti 1b 11 P 1b 2.57 .
3 Ti 1b 12 P 1b 3.37 .
4 Fe 1a 5 Fe 1a 3.92 .
4 Fe 1a 6 Fe 1b 2.59 .
4 Fe 1a 7 Fe 1b 3.99 .
4 Fe 1a 8 Fe 1a 2.65 .
4 Fe 1a 9 P 1a 2.26 .
4 Fe 1a 10 P 1a 2.33 .
4 Fe 1a 11 P 1b 2.25 .
4 Fe 1a 12 P 1b 4.16 .
5 Fe 1a 6 Fe 1b 3.97 .
5 Fe 1a 7 Fe 1b 2.64 .
5 Fe 1a 8 Fe 1a 2.74 .
5 Fe 1a 9 P 1a 2.27 .
5 Fe 1a 10 P 1a 2.27 .
5 Fe 1a 11 P 1b 4.26 .
5 Fe 1a 12 P 1b 2.23 .
6 Fe 1b 7 Fe 1b 3.88 .
6 Fe 1b 8 Fe 1a 2.73 .
6 Fe 1b 9 P 1a 2.24 .
6 Fe 1b 10 P 1a 4.26 .
6 Fe 1b 11 P 1b 2.19 .
6 Fe 1b 12 P 1b 2.21 .
7 Fe 1b 8 Fe 1a 2.73 .
7 Fe 1b 9 P 1a 4.27 .
7 Fe 1b 10 P 1a 2.19 .
7 Fe 1b 11 P 1b 2.21 .
7 Fe 1b 12 P 1b 2.29 .
8 Fe 1a 9 P 1a 3.40 .
8 Fe 1a 10 P 1a 2.41 .
8 Fe 1a 11 P 1b 2.45 .
8 Fe 1a 12 P 1b 2.53 .
9 P 1a 10 P 1a 3.44 .
9 P 1a 11 P 1b 3.64 .
9 P 1a 12 P 1b 3.78 .
10 P 1a 11 P 1b 3.69 .
10 P 1a 12 P 1b 3.63 .
11 P 1b 12 P 1b 3.26 .
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:


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-1217193
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: