Tm5Th3(Pt2Pb)4

High-Entropy Materials HEA

MP-ID: mp-3296342 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tm5Th3(Pt2Pb)4

MP-ID

mp-3296342

Elements

Sites

Density

14.3253

g/cm³

Volume

455.58

Å³

Cell a

7.9518

Cell b

7.9518

Cell c

7.2051

α Angle

90.00

β Angle

90.00

γ Angle

89.93

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
15.75	5.6262	2.3	(1,1,0)
15.77	5.6193	4.0	(1,-1,0)
16.60	5.3393	1.3	(1,0,1)
20.04	4.4310	1.1	(1,-1,1)
24.71	3.6026	8.5	(0,0,2)
29.44	3.0339	2.6	(1,1,2)
29.45	3.0328	4.3	(1,-1,2)
31.81	2.8131	9.7	(2,2,0)
31.85	2.8097	10.7	(2,-2,0)
33.57	2.6696	55.1	(2,0,2)
35.46	2.5315	100.0	(2,1,2)
35.48	2.5302	97.7	(2,-1,2)
35.69	2.5155	26.9	(1,3,0)
35.69	2.5155	26.9	(3,1,0)
35.72	2.5136	55.6	(3,-1,0)
36.11	2.4876	1.2	(3,0,1)
37.88	2.3749	1.0	(3,1,1)
40.69	2.2172	1.3	(2,2,2)
40.73	2.2155	1.0	(2,-2,2)
40.85	2.2089	1.1	(1,1,3)
40.90	2.2067	8.2	(3,2,0)
40.94	2.2042	6.9	(3,-2,0)
43.90	2.0625	8.9	(3,1,2)
43.92	2.0614	8.1	(3,-1,2)

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Energy Properties

Formation Energy/atom

-1.17911

eV/atom

Energy/atom

-52.83277

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-52.8328

eV/atom

Volume/atom

22.78

Å³

c/a Ratio

0.9061

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

Pt · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3195

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9707

J/mol·K

Ω Parameter

13.6443

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.358%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5041

smaller = more stable mixing

VEC

8.350

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.374

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9519

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfogk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296342

Reference Citation

The crystal structure and related material properties of Tm5Th3(Pt2Pb)4 were obtained from the Materials Project database (MP-ID: mp-3296342, 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_Tm5Th3(Pt2Pb)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.95174522
_cell_length_b   7.95174568
_cell_length_c   7.20513202
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.92989508
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm5Th3(Pt2Pb)4
_chemical_formula_sum   'Tm5 Th3 Pt8 Pb4'
_cell_volume   455.58199938
_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  0.33829782  0.33888812  0.50000000  1.0
  Tm  Tm1  1  0.66111188  0.66170218  0.50000000  1.0
  Tm  Tm2  1  0.17160964  0.82839036  0.50000000  1.0
  Tm  Tm3  1  0.84137140  0.15862860  0.00000000  1.0
  Tm  Tm4  1  0.16378489  0.83621511  0.00000000  1.0
  Th  Th5  1  0.67372233  0.67629658  0.00000000  1.0
  Th  Th6  1  0.82580236  0.17419764  0.50000000  1.0
  Th  Th7  1  0.32370342  0.32627767  0.00000000  1.0
  Pt  Pt8  1  0.87305683  0.87111032  0.73678729  1.0
  Pt  Pt9  1  0.12888968  0.12694317  0.73678729  1.0
  Pt  Pt10  1  0.62881896  0.37118104  0.76368371  1.0
  Pt  Pt11  1  0.62881896  0.37118104  0.23631629  1.0
  Pt  Pt12  1  0.37149231  0.62850769  0.24753702  1.0
  Pt  Pt13  1  0.12888968  0.12694317  0.26321271  1.0
  Pt  Pt14  1  0.87305683  0.87111032  0.26321271  1.0
  Pt  Pt15  1  0.37149231  0.62850769  0.75246298  1.0
  Pb  Pb16  1  0.49377322  0.99573237  0.74326990  1.0
  Pb  Pb17  1  0.49377322  0.99573237  0.25673010  1.0
  Pb  Pb18  1  0.00426763  0.50622678  0.74326990  1.0
  Pb  Pb19  1  0.00426763  0.50622678  0.25673010  1.0

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