TiFeH

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077746 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

TiFeH

MP-ID

mp-1077746

Elements

Sites

Density

6.1381

g/cm³

Volume

56.66

Å³

Cell a

2.9053

Cell b

4.2785

Cell c

4.5582

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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 23)

2θ	d (Å)	I	hkl
19.47	4.5582	6.0	(0,0,1)
30.78	2.9053	1.0	(1,0,0)
36.68	2.4500	2.3	(1,0,1)
39.54	2.2791	25.1	(0,0,2)
42.25	2.1392	26.5	(0,2,0)
42.52	2.1261	100.0	(1,1,1)
45.07	2.0115	5.0	(0,1,2)
46.92	1.9366	1.5	(0,2,1)
55.57	1.6538	5.5	(1,1,2)
57.16	1.6114	1.4	(1,2,1)
59.24	1.5598	14.3	(0,2,2)
60.98	1.5194	1.9	(0,0,3)
64.10	1.4527	7.1	(2,0,0)
69.86	1.3464	2.3	(1,0,3)
73.78	1.2843	9.8	(1,1,3)
76.98	1.2387	1.8	(0,2,3)
77.43	1.2325	14.4	(1,3,1)
78.00	1.2250	5.8	(2,0,2)
79.81	1.2018	7.0	(2,2,0)
81.78	1.1777	1.5	(2,1,2)
85.15	1.1395	2.5	(1,2,3)
87.37	1.1162	1.4	(1,3,2)
88.87	1.1012	1.5	(0,1,4)

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Energy Properties

Formation Energy/atom

-0.37360

eV/atom

Energy/atom

-6.96049

eV/atom

Energy above Hull

0.0688

eV/atom

Uncorrected Energy

-6.9008

eV/atom

Volume/atom

9.44

Å³

c/a Ratio

1.5689

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0243

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000430

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

0.000

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

1.5176

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.614%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2701

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.556

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Ti-rich Multi-Component

Matrix Element

Ti · 0.333

Related Tasks

Related computation task IDs (5)

aaadmsxj aaadrexm aaadybqv aaaeuwko aaafjgtv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077746

Reference Citation

The crystal structure and related material properties of TiFeH were obtained from the Materials Project database (MP-ID: mp-1077746, 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

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Raw CIF Data

# generated using pymatgen
data_TiFeH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.90532500
_cell_length_b   4.27846300
_cell_length_c   4.55815400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeH
_chemical_formula_sum   'Ti2 Fe2 H2'
_cell_volume   56.65933797
_cell_formula_units_Z   2
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  0.50000000  0.75000000  0.74884500  1.0
  Ti  Ti1  1  0.50000000  0.25000000  0.25115500  1.0
  Fe  Fe2  1  0.00000000  0.75000000  0.30284700  1.0
  Fe  Fe3  1  0.00000000  0.25000000  0.69715300  1.0
  H  H4  1  0.00000000  0.50000000  0.00000000  1.0
  H  H5  1  0.00000000  0.00000000  0.00000000  1.0

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