TiSiRh

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-672645 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

TiSiRh

MP-ID

mp-672645

Elements

Sites

Density

6.9025

g/cm³

Volume

172.11

Å³

Cell a

3.8029

Cell b

6.2628

Cell c

7.2265

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

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
18.75	4.7328	39.1	(0,1,1)
18.75	4.7328	39.1	(0,1,-1)
24.64	3.6132	22.9	(0,0,2)
26.49	3.3654	3.6	(1,0,1)
26.49	3.3653	3.6	(1,0,-1)
28.50	3.1314	2.7	(0,2,0)
28.52	3.1297	13.8	(0,1,2)
28.52	3.1297	13.8	(0,1,-2)
30.15	2.9645	23.7	(1,1,1)
30.15	2.9645	23.7	(1,-1,1)
30.15	2.9645	23.7	(1,-1,-1)
30.15	2.9645	23.7	(1,1,-1)
31.13	2.8733	3.4	(0,2,1)
31.13	2.8732	3.4	(0,2,-1)
37.19	2.4174	100.0	(1,2,0)
37.21	2.4166	29.9	(1,1,2)
37.21	2.4166	29.9	(1,-1,2)
37.21	2.4166	29.9	(1,-1,-2)
37.21	2.4166	29.9	(1,1,-2)
38.03	2.3664	12.7	(0,2,2)
38.03	2.3664	12.7	(0,2,-2)
39.30	2.2925	20.3	(1,2,1)
39.30	2.2925	20.3	(1,-2,-1)
39.30	2.2925	20.3	(1,-2,1)

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Energy Properties

Formation Energy/atom

-0.97027

eV/atom

Energy/atom

-7.86531

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.3025

eV/atom

Volume/atom

14.34

Å³

c/a Ratio

1.9003

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

187.886

GPa

G_VRH

89.044

GPa

Young's Modulus E

230.689

GPa

Poisson Ratio ν

0.295

Pugh Ratio K/G

2.110

Vickers Hardness Est.

8.538

GPa

Ductility

Brittle

Anisotropy

0.226

Lame λ

128.523

GPa

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

0.333

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

0.3386

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.259%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3021

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.743

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.595

Family

Ti-rich Multi-Component

Matrix Element

Ti · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2260

Homogeneous Poisson ν

0.2950

Debye Temperature

491.2

Sound Velocity

4,009.5

m/s

Homogeneity

0.2950

Related Tasks

Related computation task IDs (5)

aaadmxua aaadszpy aaaekngw aaaetvuo aaafcdmc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672645

Reference Citation

The crystal structure and related material properties of TiSiRh were obtained from the Materials Project database (MP-ID: mp-672645, 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_TiSiRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.80289071
_cell_length_b   6.26280689
_cell_length_c   7.22647291
_cell_angle_alpha   89.99983000
_cell_angle_beta   89.99987764
_cell_angle_gamma   90.00000321
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiRh
_chemical_formula_sum   'Ti4 Si4 Rh4'
_cell_volume   172.11124422
_cell_formula_units_Z   4
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  0.24999957  0.52377334  0.31665259  1.0
  Ti  Ti1  1  0.24999924  0.02377941  0.18330941  1.0
  Ti  Ti2  1  0.74999954  0.97622055  0.81668503  1.0
  Ti  Ti3  1  0.74999989  0.47622580  0.68336094  1.0
  Si  Si4  1  0.75000028  0.73065955  0.12049624  1.0
  Si  Si5  1  0.24999956  0.26934734  0.87949514  1.0
  Si  Si6  1  0.74999989  0.23065826  0.37949479  1.0
  Si  Si7  1  0.24999995  0.76934022  0.62051303  1.0
  Rh  Rh8  1  0.25000295  0.65166527  0.93510207  1.0
  Rh  Rh9  1  0.74999993  0.84831965  0.43510216  1.0
  Rh  Rh10  1  0.25000074  0.15169124  0.56492389  1.0
  Rh  Rh11  1  0.75000045  0.34832136  0.06486570  1.0

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