Ti2HRh6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201896 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ti2HRh6

MP-ID

mp-3201896

Elements

Sites

Density

10.3869

g/cm³

Volume

114.17

Å³

Cell a

5.4454

Cell b

5.4454

Cell c

5.4454

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
23.10	3.8505	11.6	(1,1,0)
32.90	2.7227	8.9	(1,0,-1)
40.58	2.2231	100.0	(2,0,0)
40.58	2.2231	33.3	(0,0,2)
47.21	1.9252	64.4	(2,2,0)
53.19	1.7220	2.5	(2,-1,1)
53.19	1.7220	2.5	(2,1,-1)
58.74	1.5719	2.8	(3,1,0)
68.98	1.3613	6.6	(2,-2,0)
68.98	1.3613	33.1	(4,2,2)
73.83	1.2835	1.5	(4,1,1)
78.56	1.2176	1.6	(3,2,-1)
83.22	1.1610	35.3	(4,2,0)
83.22	1.1610	11.8	(2,0,4)
87.83	1.1115	10.5	(4,0,0)
87.83	1.1115	3.5	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.62247

eV/atom

Energy/atom

-19.97225

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.9723

eV/atom

Volume/atom

12.69

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.667

Element Family

4d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.5606

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.590%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3039

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.218

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.605

Family

Rh-rich Multi-Component

Matrix Element

Rh · 0.667

Related Tasks

Related computation task IDs (1)

aaahaenw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201896

Reference Citation

The crystal structure and related material properties of Ti2HRh6 were obtained from the Materials Project database (MP-ID: mp-3201896, 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_Ti2HRh6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44537679
_cell_length_b   5.44537685
_cell_length_c   5.44537628
_cell_angle_alpha   59.99999756
_cell_angle_beta   59.99999718
_cell_angle_gamma   60.00000191
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2HRh6
_chemical_formula_sum   'Ti2 H1 Rh6'
_cell_volume   114.17440677
_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  0.75000000  0.75000000  0.75000000  1.0
  Ti  Ti1  1  0.25000000  0.25000000  0.25000000  1.0
  H  H2  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh3  1  0.75255632  0.75255632  0.24744368  1.0
  Rh  Rh4  1  0.75255632  0.24744368  0.24744368  1.0
  Rh  Rh5  1  0.24744368  0.75255632  0.24744368  1.0
  Rh  Rh6  1  0.24744368  0.24744368  0.75255632  1.0
  Rh  Rh7  1  0.75255632  0.24744368  0.75255632  1.0
  Rh  Rh8  1  0.24744368  0.75255632  0.75255632  1.0

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