TmTh(SiRh2)2

High-Entropy Materials HEA

MP-ID: mp-3248611 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

TmTh(SiRh2)2

MP-ID

mp-3248611

Elements

Sites

Density

10.1001

g/cm³

Volume

142.83

Å³

Cell a

9.1073

Cell b

9.1073

Cell c

4.0536

α Angle

90.00

β Angle

90.00

γ Angle

154.86

Space Group

Amm2

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
9.95	8.8890	3.1	(1,-1,0)
22.99	3.8689	2.0	(1,0,0)
24.13	3.6882	10.1	(1,-1,1)
27.06	3.2948	3.6	(1,-2,0)
27.06	3.2948	3.6	(2,-1,0)
29.83	2.9950	1.4	(2,-2,1)
30.16	2.9630	18.8	(3,-3,0)
31.98	2.7988	4.5	(1,0,1)
33.87	2.6468	21.3	(3,-2,0)
35.10	2.5568	100.0	(2,-1,1)
37.60	2.3921	15.4	(3,-3,1)
44.71	2.0268	17.7	(0,0,2)
45.78	1.9820	16.6	(1,1,0)
46.61	1.9487	12.8	(4,-4,1)
48.11	1.8914	1.3	(4,-3,1)
51.70	1.7680	4.3	(4,-5,0)
51.70	1.7680	4.3	(5,-4,0)
52.41	1.7459	2.8	(2,0,1)
53.05	1.7263	2.3	(2,-1,2)
54.88	1.6729	7.1	(3,-3,2)
55.80	1.6474	6.7	(4,-2,0)
56.81	1.6206	7.0	(5,-4,1)
57.25	1.6092	9.6	(3,-2,2)
60.68	1.5262	7.6	(4,-2,1)

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Energy Properties

Formation Energy/atom

-1.12238

eV/atom

Energy/atom

-28.95847

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.9585

eV/atom

Volume/atom

17.85

Å³

c/a Ratio

0.4451

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

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

5.2509

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.948%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4109

smaller = more stable mixing

VEC

7.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.902

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvqp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248611

Reference Citation

The crystal structure and related material properties of TmTh(SiRh2)2 were obtained from the Materials Project database (MP-ID: mp-3248611, 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_TmTh(SiRh2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.10730571
_cell_length_b   9.10730608
_cell_length_c   4.05364441
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   154.86110727
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmTh(SiRh2)2
_chemical_formula_sum   'Tm1 Th1 Si2 Rh4'
_cell_volume   142.83161571
_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  0.10294837  0.89705163  0.75000000  1.0
  Th  Th1  1  0.90417759  0.09582241  0.25000000  1.0
  Si  Si2  1  0.32011828  0.67988172  0.75000000  1.0
  Si  Si3  1  0.67602083  0.32397917  0.25000000  1.0
  Rh  Rh4  1  0.54716260  0.45283740  0.25000000  1.0
  Rh  Rh5  1  0.45354365  0.54645635  0.75000000  1.0
  Rh  Rh6  1  0.24836408  0.75163592  0.25000000  1.0
  Rh  Rh7  1  0.74766560  0.25233440  0.75000000  1.0

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