Ti4(FePt3)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296586 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ti4(FePt3)3

MP-ID

mp-3296586

Elements

Sites

Density

15.0299

g/cm³

Volume

233.64

Å³

Cell a

5.4962

Cell b

5.4805

Cell c

8.9652

α Angle

90.00

β Angle

90.00

γ Angle

120.09

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
9.87	8.9652	3.4	(0,0,1)
18.66	4.7553	2.0	(1,-1,0)
18.71	4.7417	7.1	(0,1,0)
19.81	4.4826	1.2	(0,0,2)
21.15	4.2009	6.0	(1,-1,1)
21.20	4.1916	13.0	(0,1,1)
27.34	3.2618	2.7	(1,-1,2)
27.38	3.2574	42.4	(0,1,2)
29.90	2.9884	1.1	(0,0,3)
32.58	2.7481	19.3	(2,-1,0)
32.68	2.7402	1.3	(1,-2,0)
34.22	2.6206	1.2	(1,-2,1)
35.48	2.5302	1.6	(1,-1,3)
35.51	2.5282	4.3	(0,1,3)
37.84	2.3776	3.9	(2,-2,0)
37.95	2.3709	4.9	(0,2,0)
39.20	2.2982	41.7	(2,-2,1)
39.31	2.2921	27.4	(0,2,1)
40.24	2.2413	50.5	(0,0,4)
43.06	2.1005	100.0	(2,-2,2)
43.17	2.0958	35.6	(0,2,2)
44.72	2.0263	1.6	(0,1,4)
48.96	1.8606	22.0	(2,-2,3)
49.05	1.8573	14.2	(0,2,3)

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Energy Properties

Formation Energy/atom

-0.79950

eV/atom

Energy/atom

-35.69830

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.6983

eV/atom

Volume/atom

14.60

Å³

c/a Ratio

1.6312

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.6631

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.028520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.563

Element Family

5d-TM

Solute Fraction

0.438

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9841

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1817

J/mol·K

Ω Parameter

0.4830

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.974%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3199

smaller = more stable mixing

VEC

8.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.422

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8958

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.515

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.563

Related Tasks

Related computation task IDs (1)

aaahfopu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296586

Reference Citation

The crystal structure and related material properties of Ti4(FePt3)3 were obtained from the Materials Project database (MP-ID: mp-3296586, 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_Ti4(FePt3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49615732
_cell_length_b   5.48051198
_cell_length_c   8.96514967
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.09447848
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4(FePt3)3
_chemical_formula_sum   'Ti4 Fe3 Pt9'
_cell_volume   233.64377526
_cell_formula_units_Z   1
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  0.00077604  0.00155308  0.49930609  1.0
  Ti  Ti1  1  0.00077604  0.00155308  0.00069391  1.0
  Ti  Ti2  1  0.32998652  0.65997404  0.25000000  1.0
  Ti  Ti3  1  0.67011308  0.34022515  0.75000000  1.0
  Fe  Fe4  1  0.50071848  0.00143696  0.49748295  1.0
  Fe  Fe5  1  0.50071848  0.00143696  0.00251705  1.0
  Fe  Fe6  1  0.82507431  0.65014962  0.25000000  1.0
  Pt  Pt7  1  0.50385779  0.50462251  0.49506103  1.0
  Pt  Pt8  1  0.00076472  0.50462251  0.49506103  1.0
  Pt  Pt9  1  0.50385779  0.50462251  0.00493897  1.0
  Pt  Pt10  1  0.00076472  0.50462251  0.00493897  1.0
  Pt  Pt11  1  0.32695545  0.14693970  0.25000000  1.0
  Pt  Pt12  1  0.81998325  0.14693970  0.25000000  1.0
  Pt  Pt13  1  0.16991767  0.33983435  0.75000000  1.0
  Pt  Pt14  1  0.66762038  0.84573266  0.75000000  1.0
  Pt  Pt15  1  0.17811328  0.84573266  0.75000000  1.0

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