TmTh5(SnRh)6

High-Entropy Materials HEA

MP-ID: mp-3292611 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

TmTh5(SnRh)6

MP-ID

mp-3292611

Elements

Sites

Density

11.0292

g/cm³

Volume

400.31

Å³

Cell a

7.5085

Cell b

7.5266

Cell c

8.1729

α Angle

90.00

β Angle

90.00

γ Angle

119.92

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
13.57	6.5233	2.7	(0,1,0)
21.75	4.0865	7.3	(0,0,2)
23.64	3.7633	7.1	(1,-2,0)
23.64	3.7631	7.0	(1,1,0)
23.70	3.7543	6.9	(2,-1,0)
25.73	3.4631	3.2	(0,1,2)
27.34	3.2616	13.0	(0,2,0)
27.41	3.2539	12.5	(2,-2,0)
27.41	3.2538	12.5	(2,0,0)
32.34	2.7683	94.0	(1,-2,2)
32.34	2.7682	94.0	(1,1,2)
32.38	2.7647	100.0	(2,-1,2)
35.21	2.5492	83.6	(0,2,2)
35.26	2.5455	88.4	(2,-2,2)
35.26	2.5455	88.4	(2,0,2)
36.45	2.4648	26.2	(1,-3,0)
36.45	2.4647	26.3	(1,2,0)
36.49	2.4623	22.2	(2,-3,0)
36.49	2.4622	22.2	(2,1,0)
36.56	2.4580	20.4	(3,-2,0)
36.56	2.4580	20.4	(3,-1,0)
41.53	2.1744	19.9	(0,3,0)
41.63	2.1693	24.5	(3,-3,0)
41.64	2.1692	24.5	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.99228

eV/atom

Energy/atom

-39.64739

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.6474

eV/atom

Volume/atom

22.24

Å³

c/a Ratio

1.0885

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Sn · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2488

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3825

J/mol·K

Ω Parameter

5.7014

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.058%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4119

smaller = more stable mixing

VEC

5.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.918

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfisx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292611

Reference Citation

The crystal structure and related material properties of TmTh5(SnRh)6 were obtained from the Materials Project database (MP-ID: mp-3292611, 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_TmTh5(SnRh)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.50851010
_cell_length_b   7.52657507
_cell_length_c   8.17292988
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.92306715
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmTh5(SnRh)6
_chemical_formula_sum   'Tm1 Th5 Sn6 Rh6'
_cell_volume   400.30934293
_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  0.59519740  0.99988901  0.25000000  1.0
  Th  Th1  1  0.58362086  0.99992155  0.75000000  1.0
  Th  Th2  1  0.41154033  0.41395364  0.75000000  1.0
  Th  Th3  1  0.99786397  0.58618038  0.75000000  1.0
  Th  Th4  1  0.41753005  0.41435170  0.25000000  1.0
  Th  Th5  1  0.00278836  0.58545791  0.25000000  1.0
  Sn  Sn6  1  0.25550248  0.00001126  0.00547152  1.0
  Sn  Sn7  1  0.74899789  0.75481874  0.49784285  1.0
  Sn  Sn8  1  0.99415696  0.24519565  0.49776488  1.0
  Sn  Sn9  1  0.99415696  0.24519565  0.00223512  1.0
  Sn  Sn10  1  0.74899789  0.75481874  0.00215715  1.0
  Sn  Sn11  1  0.25550248  0.00001126  0.49452848  1.0
  Rh  Rh12  1  0.66629995  0.33722583  0.00059427  1.0
  Rh  Rh13  1  0.66629995  0.33722583  0.49940573  1.0
  Rh  Rh14  1  0.32908219  0.66287512  0.00122492  1.0
  Rh  Rh15  1  0.32908219  0.66287512  0.49877508  1.0
  Rh  Rh16  1  0.00101323  0.00006121  0.75000000  1.0
  Rh  Rh17  1  0.00236388  0.99993541  0.25000000  1.0

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