TiFeH2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078838 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

TiFeH2

MP-ID

mp-1078838

Elements

Sites

Density

4.8678

g/cm³

Volume

72.13

Å³

Cell a

5.2399

Cell b

5.2399

Cell c

2.6442

α Angle

90.00

β Angle

90.00

γ Angle

96.50

Space Group

Cmmm

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 24)

2θ	d (Å)	I	hkl
22.75	3.9094	1.5	(1,-1,0)
25.53	3.4890	2.6	(1,1,0)
33.90	2.6442	62.8	(0,0,1)
34.45	2.6031	100.0	(2,0,0)
36.81	2.4415	6.3	(2,-1,0)
40.46	2.2295	6.8	(2,1,0)
42.92	2.1074	1.2	(1,1,1)
46.46	1.9547	22.5	(2,-2,0)
49.11	1.8550	70.4	(2,0,1)
50.91	1.7938	4.2	(2,-1,1)
52.45	1.7445	12.5	(2,2,0)
53.78	1.7045	5.8	(2,1,1)
57.88	1.5931	1.3	(3,1,0)
58.74	1.5718	20.3	(2,-2,1)
63.93	1.4562	12.6	(2,2,1)
68.27	1.3739	1.3	(3,2,0)
68.80	1.3646	1.6	(3,1,1)
71.34	1.3221	5.9	(0,0,2)
72.64	1.3016	7.6	(4,0,0)
72.89	1.2978	2.9	(4,-1,0)
77.60	1.2303	2.6	(4,1,0)
78.32	1.2208	6.4	(4,-2,0)
78.45	1.2192	1.7	(3,2,1)
81.69	1.1788	13.8	(2,0,2)

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Energy Properties

Formation Energy/atom

0.06544

eV/atom

Energy/atom

-5.72352

eV/atom

Energy above Hull

0.5165

eV/atom

Uncorrected Energy

-5.6340

eV/atom

Volume/atom

9.02

Å³

c/a Ratio

0.5046

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1727

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.043980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.9221

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

69.650%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2772

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

H-rich Multi-Component

Matrix Element

H · 0.500

Related Tasks

Related computation task IDs (5)

aaadmpye aaadsryo aaaefteb aaaerdfd aaafscoi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078838

Reference Citation

The crystal structure and related material properties of TiFeH2 were obtained from the Materials Project database (MP-ID: mp-1078838, 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_TiFeH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23992610
_cell_length_b   5.23992610
_cell_length_c   2.64420200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   96.50415419
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeH2
_chemical_formula_sum   'Ti2 Fe2 H4'
_cell_volume   72.13410472
_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  0.28185900  0.28185900  0.00000000  1.0
  Ti  Ti1  1  0.71814100  0.71814100  0.00000000  1.0
  Fe  Fe2  1  0.76614600  0.23385400  0.00000000  1.0
  Fe  Fe3  1  0.23385400  0.76614600  0.00000000  1.0
  H  H4  1  0.00000000  0.50000000  0.00000000  1.0
  H  H5  1  0.00000000  0.00000000  0.00000000  1.0
  H  H6  1  0.50000000  0.00000000  0.00000000  1.0
  H  H7  1  0.50000000  0.50000000  0.50000000  1.0

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