Tm10IrRuPb6

High-Entropy Materials HEA

MP-ID: mp-3295905 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Tm10IrRuPb6

MP-ID

mp-3295905

Elements

Sites

Density

11.4629

g/cm³

Volume

467.30

Å³

Cell a

9.1267

Cell b

9.1267

Cell c

6.4779

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
11.19	7.9040	1.4	(1,0,-1,0)
22.50	3.9520	4.0	(2,0,-2,0)
23.85	3.7306	2.7	(2,-1,-1,1)
23.85	3.7306	1.4	(1,-2,1,1)
27.54	3.2390	13.4	(0,0,0,2)
29.81	2.9971	1.1	(1,0,-1,2)
29.91	2.9874	10.7	(3,-1,-2,0)
33.02	2.7128	100.0	(3,-1,-2,1)
33.94	2.6413	93.1	(2,-1,-1,2)
34.03	2.6347	46.4	(3,0,-3,0)
35.85	2.5051	4.2	(2,0,-2,2)
39.49	2.2817	3.4	(4,-2,-2,0)
41.10	2.1960	3.1	(3,-1,-2,2)
41.10	2.1960	3.1	(3,-2,-1,2)
41.18	2.1922	1.4	(4,-1,-3,0)
41.98	2.1521	2.7	(2,2,-4,1)
41.98	2.1521	5.3	(4,-2,-2,1)
43.59	2.0765	19.2	(4,-1,-3,1)
45.93	1.9760	1.1	(4,0,-4,0)
45.93	1.9760	2.2	(4,-4,0,0)
48.82	1.8653	19.1	(4,-2,-2,2)
50.32	1.8133	1.0	(5,-2,-3,0)
52.27	1.7500	27.7	(3,-1,-2,3)
52.40	1.7462	5.8	(5,-2,-3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.69009

eV/atom

Energy/atom

-43.28483

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.2848

eV/atom

Volume/atom

25.96

Å³

c/a Ratio

0.7098

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Tm · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

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

3.7763

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.373%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5219

smaller = more stable mixing

VEC

9.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.364

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnpp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295905

Reference Citation

The crystal structure and related material properties of Tm10IrRuPb6 were obtained from the Materials Project database (MP-ID: mp-3295905, 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_Tm10IrRuPb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.12673172
_cell_length_b   9.12673120
_cell_length_c   6.47789399
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999494
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm10IrRuPb6
_chemical_formula_sum   'Tm10 Ir1 Ru1 Pb6'
_cell_volume   467.29919727
_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  0.76096287  0.76096287  0.74707075  1.0
  Tm  Tm1  1  0.23903713  0.00000000  0.74707075  1.0
  Tm  Tm2  1  0.00000000  0.23903713  0.74707075  1.0
  Tm  Tm3  1  0.23903713  0.23903713  0.25292925  1.0
  Tm  Tm4  1  0.76096287  1.00000000  0.25292925  1.0
  Tm  Tm5  1  1.00000000  0.76096287  0.25292925  1.0
  Tm  Tm6  1  0.66666700  0.33333300  0.00000000  1.0
  Tm  Tm7  1  0.33333300  0.66666700  0.00000000  1.0
  Tm  Tm8  1  0.33333300  0.66666700  0.50000000  1.0
  Tm  Tm9  1  0.66666700  0.33333300  0.50000000  1.0
  Ir  Ir10  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru11  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb12  1  0.40278799  0.40278799  0.75057289  1.0
  Pb  Pb13  1  0.59721201  0.00000000  0.75057289  1.0
  Pb  Pb14  1  0.00000000  0.59721201  0.75057289  1.0
  Pb  Pb15  1  0.59721201  0.59721201  0.24942711  1.0
  Pb  Pb16  1  0.40278799  1.00000000  0.24942711  1.0
  Pb  Pb17  1  1.00000000  0.40278799  0.24942711  1.0

Get direct link