TmTh(Si2Rh3)2

High-Entropy Materials HEA

MP-ID: mp-3247383 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

TmTh(Si2Rh3)2

MP-ID

mp-3247383

Elements

Sites

Density

9.8427

g/cm³

Volume

190.77

Å³

Cell a

6.5964

Cell b

6.5952

Cell c

6.5951

α Angle

130.23

β Angle

114.04

γ Angle

86.95

Space Group

Imm2

Point Group

mm2

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
15.42	5.7448	3.6	(1,0,0)
15.43	5.7437	3.6	(0,1,-1)
18.48	4.8017	6.1	(1,0,-1)
18.48	4.8016	6.1	(0,1,0)
18.54	4.7865	6.8	(1,1,-1)
20.22	4.3916	14.2	(1,-1,0)
20.22	4.3913	14.2	(0,0,1)
24.80	3.5903	2.4	(1,-1,1)
27.56	3.2362	1.0	(2,0,-1)
27.57	3.2357	1.0	(0,2,-1)
27.57	3.2357	1.0	(1,1,-2)
30.66	2.9163	1.1	(2,1,-1)
30.66	2.9158	1.1	(1,2,-2)
31.10	2.8756	48.7	(2,-1,0)
31.10	2.8754	48.7	(1,0,1)
31.10	2.8753	48.7	(1,-2,1)
31.11	2.8752	48.7	(0,1,-2)
31.14	2.8724	43.6	(2,0,0)
31.14	2.8719	43.6	(0,2,-2)
32.26	2.7752	6.4	(1,-1,-1)
32.36	2.7664	11.2	(2,1,-2)
32.36	2.7664	11.2	(1,2,-1)
35.94	2.4989	8.0	(2,-1,-1)
35.94	2.4988	8.0	(1,-2,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.11551

eV/atom

Energy/atom

-25.15790

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1579

eV/atom

Volume/atom

15.90

Å³

c/a Ratio

0.9998

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 · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

3.6168

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.939%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3606

smaller = more stable mixing

VEC

7.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.203

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctvj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247383

Reference Citation

The crystal structure and related material properties of TmTh(Si2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-3247383, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TmTh(Si2Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59636288
_cell_length_b   6.59515114
_cell_length_c   6.59509464
_cell_angle_alpha   130.23124007
_cell_angle_beta   114.04040702
_cell_angle_gamma   86.94667123
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmTh(Si2Rh3)2
_chemical_formula_sum   'Tm1 Th1 Si4 Rh6'
_cell_volume   190.76599870
_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
  Tm  Tm0  1  0.25009070  0.94462587  0.69457165  1.0
  Th  Th1  1  0.75005862  0.03914906  0.28929527  1.0
  Si  Si2  1  0.09099415  0.28837999  0.19727342  1.0
  Si  Si3  1  0.93153624  0.73905989  0.80750157  1.0
  Si  Si4  1  0.40891887  0.60610362  0.19719050  1.0
  Si  Si5  1  0.56852657  0.37610298  0.80759420  1.0
  Rh  Rh6  1  0.51400952  0.50035231  0.51437027  1.0
  Rh  Rh7  1  0.98615221  0.50004200  0.98622266  1.0
  Rh  Rh8  1  0.28323412  0.99955906  0.28676487  1.0
  Rh  Rh9  1  0.71255709  0.99957096  0.71613199  1.0
  Rh  Rh10  1  0.21657895  0.50342481  0.71611914  1.0
  Rh  Rh11  1  0.78734396  0.50362744  0.28696646  1.0

Get direct link