Tm4B3(PtRh)6

High-Entropy Materials HEA

MP-ID: mp-3296439 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Tm4B3(PtRh)6

MP-ID

mp-3296439

Elements

Sites

Density

14.5023

g/cm³

Volume

285.81

Å³

Cell a

4.1826

Cell b

4.1826

Cell c

16.3378

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 16)

2θ	d (Å)	I	hkl
5.41	16.3378	10.8	(0,0,1)
10.83	8.1689	2.8	(0,0,2)
16.28	5.4459	1.7	(0,0,3)
21.76	4.0844	2.3	(0,0,4)
30.22	2.9575	3.0	(1,1,0)
37.55	2.3955	100.0	(1,1,4)
41.17	2.1927	1.2	(1,1,5)
43.26	2.0913	35.3	(2,0,0)
44.36	2.0422	15.7	(0,0,8)
48.93	1.8615	1.3	(2,0,4)
49.77	1.8322	1.1	(1,1,7)
62.84	1.4788	11.7	(2,2,0)
63.69	1.4611	21.4	(2,0,8)
75.56	1.2583	26.2	(3,1,4)
77.12	1.2367	11.4	(1,1,12)
80.13	1.1977	11.2	(2,2,8)

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Energy Properties

Formation Energy/atom

-1.02146

eV/atom

Energy/atom

-33.45656

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.4566

eV/atom

Volume/atom

15.04

Å³

c/a Ratio

3.9062

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0146

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.316

Element Family

5d-TM

Solute Fraction

0.684

Interstitial Fraction

0.158

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3475

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2030

J/mol·K

Ω Parameter

1.3772

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.671%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4093

smaller = more stable mixing

VEC

9.211

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.120

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9720

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfokd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296439

Reference Citation

The crystal structure and related material properties of Tm4B3(PtRh)6 were obtained from the Materials Project database (MP-ID: mp-3296439, 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_Tm4B3(PtRh)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18256049
_cell_length_b   4.18256049
_cell_length_c   16.33776128
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm4B3(PtRh)6
_chemical_formula_sum   'Tm4 B3 Pt6 Rh6'
_cell_volume   285.80972778
_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  0.00000000  0.00000000  0.87656389  1.0
  Tm  Tm1  1  0.00000000  0.00000000  0.12343611  1.0
  Tm  Tm2  1  0.00000000  0.00000000  0.37402269  1.0
  Tm  Tm3  1  0.00000000  0.00000000  0.62597731  1.0
  B  B4  1  0.50000000  0.50000000  0.23918214  1.0
  B  B5  1  0.50000000  0.50000000  0.50000000  1.0
  B  B6  1  0.50000000  0.50000000  0.76081786  1.0
  Pt  Pt7  1  0.50000000  0.50000000  0.88491351  1.0
  Pt  Pt8  1  0.50000000  0.50000000  0.11508649  1.0
  Pt  Pt9  1  0.50000000  0.50000000  0.37171893  1.0
  Pt  Pt10  1  0.50000000  0.50000000  0.62828107  1.0
  Pt  Pt11  1  0.50000000  0.00000000  0.00000000  1.0
  Pt  Pt12  1  0.00000000  0.50000000  0.00000000  1.0
  Rh  Rh13  1  0.50000000  0.00000000  0.24938601  1.0
  Rh  Rh14  1  0.50000000  0.00000000  0.50000000  1.0
  Rh  Rh15  1  0.50000000  0.00000000  0.75061399  1.0
  Rh  Rh16  1  0.00000000  0.50000000  0.24938601  1.0
  Rh  Rh17  1  0.00000000  0.50000000  0.50000000  1.0
  Rh  Rh18  1  0.00000000  0.50000000  0.75061399  1.0

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