TiFeH2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079106 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

TiFeH2

MP-ID

mp-1079106

Elements

Sites

Density

5.7185

g/cm³

Volume

61.40

Å³

Cell a

2.8205

Cell b

4.5746

Cell c

4.7589

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

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 20)

2θ	d (Å)	I	hkl
18.65	4.7589	1.3	(0,0,1)
27.04	3.2980	1.6	(0,1,1)
37.05	2.4264	9.0	(1,0,1)
37.81	2.3794	21.3	(0,0,2)
39.39	2.2873	34.1	(0,2,0)
42.16	2.1435	100.0	(1,1,1)
42.84	2.1110	23.8	(0,1,2)
55.19	1.6644	6.4	(1,2,1)
55.75	1.6490	13.5	(0,2,2)
66.28	1.4103	6.8	(2,0,0)
67.78	1.3826	9.5	(1,0,3)
71.25	1.3235	4.7	(1,1,3)
73.33	1.2911	16.7	(1,3,1)
73.81	1.2839	4.0	(0,3,2)
78.91	1.2132	4.2	(2,0,2)
79.91	1.2004	7.3	(2,2,0)
81.31	1.1833	10.6	(1,2,3)
82.21	1.1727	5.9	(2,1,2)
84.06	1.1514	6.1	(0,1,4)
84.77	1.1437	3.2	(0,4,0)

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Energy Properties

Formation Energy/atom

-0.31609

eV/atom

Energy/atom

-6.10505

eV/atom

Energy above Hull

0.1349

eV/atom

Uncorrected Energy

-6.0156

eV/atom

Volume/atom

7.68

Å³

c/a Ratio

1.6872

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.379

Family

H-rich Multi-Component

Matrix Element

H · 0.500

Related Tasks

Related computation task IDs (5)

aaadcnwb aaadncgd aaadsnuf aaaeucjv aaafjklk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079106

Reference Citation

The crystal structure and related material properties of TiFeH2 were obtained from the Materials Project database (MP-ID: mp-1079106, 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   2.82052000
_cell_length_b   4.57464000
_cell_length_c   4.75886600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeH2
_chemical_formula_sum   'Ti2 Fe2 H4'
_cell_volume   61.40299895
_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  0.28994400  0.70017700  1.0
  Ti  Ti1  1  0.50000000  0.78994400  0.29982300  1.0
  Fe  Fe2  1  0.00000000  0.78968300  0.81297200  1.0
  Fe  Fe3  1  0.00000000  0.28968300  0.18702800  1.0
  H  H4  1  0.50000000  0.44952100  0.06753600  1.0
  H  H5  1  0.50000000  0.94952100  0.93246400  1.0
  H  H6  1  0.00000000  0.55285200  0.52143700  1.0
  H  H7  1  0.00000000  0.05285200  0.47856300  1.0

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