TiFeP

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080486 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TiFeP

MP-ID

mp-1080486

Elements

Sites

Density

6.2661

g/cm³

Volume

107.08

Å³

Cell a

3.5429

Cell b

5.9076

Cell c

5.9075

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.33	5.1161	9.1	(0,1,-1,-1)
17.33	5.1160	4.5	(0,0,0,1)
25.14	3.5429	10.6	(1,0,-1,0)
30.26	2.9538	1.7	(0,2,-2,-1)
30.26	2.9537	3.5	(0,1,-1,-2)
30.70	2.9127	8.6	(1,1,-2,-1)
30.70	2.9127	4.3	(1,0,-1,1)
35.08	2.5580	1.7	(0,2,-2,-2)
35.08	2.5580	1.7	(0,2,-2,0)
35.08	2.5580	1.7	(0,0,0,2)
39.73	2.2687	56.4	(1,2,-3,-1)
39.73	2.2687	56.4	(1,1,-2,-2)
39.73	2.2687	56.4	(1,1,-2,1)
43.64	2.0740	100.0	(1,2,-3,-2)
43.64	2.0739	50.0	(1,0,-1,2)
46.99	1.9337	34.9	(0,3,-3,-2)
46.99	1.9337	34.9	(0,2,-2,-3)
46.99	1.9337	34.9	(0,1,-1,-3)
51.60	1.7715	51.8	(2,0,-2,0)
53.75	1.7054	8.2	(0,3,-3,-3)
53.75	1.7054	8.2	(0,3,-3,0)
53.75	1.7053	8.3	(0,0,0,3)
54.03	1.6974	7.8	(1,3,-4,-2)
54.03	1.6974	7.8	(1,3,-4,-1)

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Energy Properties

Formation Energy/atom

-1.03284

eV/atom

Energy/atom

-8.29317

eV/atom

Energy above Hull

0.0300

eV/atom

Uncorrected Energy

-8.2932

eV/atom

Volume/atom

11.90

Å³

c/a Ratio

1.6674

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2777

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.868%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2659

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.622

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.535

Family

Ti-rich Multi-Component

Matrix Element

Ti · 0.333

Related Tasks

Related computation task IDs (6)

aaadcqel aaadisre aaadmkfg aaadsrcl aaaeunyc aaafbydu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080486

Reference Citation

The crystal structure and related material properties of TiFeP were obtained from the Materials Project database (MP-ID: mp-1080486, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_TiFeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54289833
_cell_length_b   5.90758464
_cell_length_c   5.90746840
_cell_angle_alpha   120.00065570
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeP
_chemical_formula_sum   'Ti3 Fe3 P3'
_cell_volume   107.07739855
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ti  Ti0  1  -0.00000000  0.42118904  -0.00000000  1.0
  Ti  Ti1  1  -0.00000000  0.57882942  0.57883602  1.0
  Ti  Ti2  1  -0.00000000  -0.00000759  0.42116398  1.0
  Fe  Fe3  1  0.50000000  0.75654940  0.00000000  1.0
  Fe  Fe4  1  0.50000000  0.24341679  0.24345320  1.0
  Fe  Fe5  1  0.50000000  0.99996359  0.75654680  1.0
  P  P6  1  -0.00000000  -0.00000885  -0.00000000  1.0
  P  P7  1  0.50000000  0.33331475  0.66663331  1.0
  P  P8  1  0.50000000  0.66668244  0.33336669  1.0

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