Tm10PPtPb6

High-Entropy Materials HEA

MP-ID: mp-3294689 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Tm10PPtPb6

MP-ID

mp-3294689

Elements

Sites

Density

11.1823

g/cm³

Volume

469.04

Å³

Cell a

8.9691

Cell b

8.9691

Cell c

6.7326

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
17.43	5.0875	3.2	(1,0,-1,1)
22.90	3.8837	1.2	(2,0,-2,0)
23.84	3.7324	6.9	(2,-1,-1,1)
26.48	3.3663	17.7	(0,0,0,2)
26.50	3.3641	1.7	(2,0,-2,1)
28.91	3.0887	2.6	(1,0,-1,2)
30.45	2.9358	8.8	(3,-1,-2,0)
30.45	2.9358	4.4	(2,1,-3,0)
33.28	2.6922	100.0	(2,-1,-1,2)
33.29	2.6911	52.3	(3,-1,-2,1)
33.29	2.6911	52.3	(2,1,-3,1)
34.65	2.5892	48.6	(3,0,-3,0)
35.28	2.5438	5.6	(2,0,-2,2)
40.22	2.2423	2.2	(4,-2,-2,0)
40.78	2.2126	4.5	(3,-1,-2,2)
41.94	2.1543	2.3	(4,-1,-3,0)
42.49	2.1274	8.8	(4,-2,-2,1)
44.14	2.0518	20.3	(4,-1,-3,1)
45.18	2.0069	1.0	(2,-1,-1,3)
46.78	1.9419	1.6	(4,0,-4,0)
48.80	1.8662	13.4	(4,-2,-2,2)
48.80	1.8662	6.7	(2,2,-4,2)
51.24	1.7830	30.5	(3,-1,-2,3)
53.17	1.7227	7.5	(5,-2,-3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.89850

eV/atom

Energy/atom

-42.53245

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.5325

eV/atom

Volume/atom

26.06

Å³

c/a Ratio

0.7507

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0116

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.056

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

7.1028

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.794%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5258

smaller = more stable mixing

VEC

9.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.592

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfluv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294689

Reference Citation

The crystal structure and related material properties of Tm10PPtPb6 were obtained from the Materials Project database (MP-ID: mp-3294689, 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_Tm10PPtPb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96910035
_cell_length_b   8.96910023
_cell_length_c   6.73264377
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000401
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm10PPtPb6
_chemical_formula_sum   'Tm10 P1 Pt1 Pb6'
_cell_volume   469.04445998
_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  0.75836489  0.75836489  0.24070597  1.0
  Tm  Tm1  1  0.00000000  0.75836489  0.75929403  1.0
  Tm  Tm2  1  0.33333300  0.66666700  0.50000000  1.0
  Tm  Tm3  1  0.24163511  1.00000000  0.24070597  1.0
  Tm  Tm4  1  0.24163511  0.24163511  0.75929403  1.0
  Tm  Tm5  1  1.00000000  0.24163511  0.24070597  1.0
  Tm  Tm6  1  0.66666700  0.33333300  0.50000000  1.0
  Tm  Tm7  1  0.75836489  0.00000000  0.75929403  1.0
  Tm  Tm8  1  0.33333300  0.66666700  0.00000000  1.0
  Tm  Tm9  1  0.66666700  0.33333300  0.00000000  1.0
  P  P10  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt11  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb12  1  0.39929706  1.00000000  0.75286619  1.0
  Pb  Pb13  1  0.60070294  0.00000000  0.24713381  1.0
  Pb  Pb14  1  0.39929706  0.39929706  0.24713381  1.0
  Pb  Pb15  1  0.00000000  0.60070294  0.24713381  1.0
  Pb  Pb16  1  1.00000000  0.39929706  0.75286619  1.0
  Pb  Pb17  1  0.60070294  0.60070294  0.75286619  1.0

Get direct link