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TiFeP

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1101870 · Space group: Pnma (#62)

Basic Information

Formula
TiFeP
MP-ID
mp-1101870
Elements
3
Sites
12
Density
6.1027
g/cm³
Volume
146.59
ų
Cell a
3.5987
Å
Cell b
5.9517
Å
Cell c
6.8442
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.77 4.4911 19.3 (0,1,1)
26.04 3.4221 3.3 (0,0,2)
30.12 2.9667 1.2 (0,1,2)
31.87 2.8083 15.7 (1,1,1)
39.29 2.2933 44.2 (1,2,0)
39.36 2.2891 100.0 (1,1,2)
40.16 2.2456 18.8 (0,2,2)
41.53 2.1745 89.7 (1,2,1)
42.43 2.1303 30.4 (0,1,3)
47.17 1.9268 51.5 (1,0,3)
47.73 1.9055 40.4 (0,3,1)
47.74 1.9051 13.9 (1,2,2)
49.74 1.8332 24.4 (1,1,3)
50.40 1.8106 12.7 (0,2,3)
50.74 1.7994 49.4 (2,0,0)
53.38 1.7163 14.6 (0,3,2)
53.56 1.7111 2.9 (0,0,4)
54.49 1.6840 8.3 (1,3,1)
54.97 1.6703 2.3 (2,1,1)
55.91 1.6444 5.9 (0,1,4)
56.93 1.6174 4.6 (1,2,3)
59.69 1.5492 2.2 (1,3,2)
61.99 1.4970 2.1 (0,3,3)
62.63 1.4833 1.1 (0,2,4)
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Energy Properties

Formation Energy/atom
-1.06279
eV/atom
Energy/atom
-8.32312
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.0675
eV/atom
Volume/atom
12.22
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.8132
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.026010
μB/ų

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
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.555
Family
Ti-rich Multi-Component
Matrix Element
Ti · 0.333

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1101870
Reference Citation

The crystal structure and related material properties of TiFeP were obtained from the Materials Project database (MP-ID: mp-1101870, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_TiFeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59870097
_cell_length_b   5.95170157
_cell_length_c   6.84421131
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeP
_chemical_formula_sum   'Ti4 Fe4 P4'
_cell_volume   146.59201592
_cell_formula_units_Z   4
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  0.75000000  0.47748293  0.67978852  1.0
  Ti  Ti1  1  0.75000000  0.97741756  0.82022202  1.0
  Ti  Ti2  1  0.25000000  0.52258244  0.32022202  1.0
  Ti  Ti3  1  0.25000000  0.02251707  0.17978852  1.0
  Fe  Fe4  1  0.75000000  0.35303789  0.06051017  1.0
  Fe  Fe5  1  0.75000000  0.85300297  0.43947477  1.0
  Fe  Fe6  1  0.25000000  0.64699703  0.93947477  1.0
  Fe  Fe7  1  0.25000000  0.14696211  0.56051017  1.0
  P  P8  1  0.75000000  0.72594302  0.12282745  1.0
  P  P9  1  0.75000000  0.22592565  0.37717807  1.0
  P  P10  1  0.25000000  0.27407435  0.87717807  1.0
  P  P11  1  0.25000000  0.77405698  0.62282745  1.0
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