Th2Ir6Pt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296697 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Th2Ir6Pt

MP-ID

mp-3296697

Elements

Sites

Density

18.3435

g/cm³

Volume

328.15

Å³

Cell a

5.3481

Cell b

5.3481

Cell c

13.6029

α Angle

78.66

β Angle

78.66

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
6.67	13.2478	1.1	(0,0,1)
19.29	4.6004	3.6	(0,1,0)
19.29	4.6004	7.2	(1,0,0)
19.68	4.5107	1.6	(1,1,0)
26.92	3.3119	3.5	(0,0,4)
29.62	3.0161	22.9	(1,1,4)
31.40	2.8488	9.3	(0,1,4)
31.40	2.8488	18.7	(1,0,4)
33.51	2.6740	41.8	(1,-1,0)
37.15	2.4204	2.1	(0,1,5)
37.15	2.4204	4.3	(1,0,5)
38.96	2.3119	14.4	(0,2,1)
38.96	2.3119	28.8	(2,0,1)
39.16	2.3002	4.7	(0,2,0)
39.16	2.3002	9.4	(2,0,0)
39.39	2.2874	100.0	(1,-1,3)
39.39	2.2874	50.0	(2,1,4)
39.98	2.2553	3.9	(2,0,2)
39.98	2.2553	1.9	(2,2,0)
40.58	2.2233	4.7	(2,0,-1)
40.58	2.2233	2.3	(2,2,3)
40.87	2.2080	36.5	(0,0,6)
41.24	2.1890	3.6	(1,1,6)
42.14	2.1443	4.9	(0,2,3)

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Energy Properties

Formation Energy/atom

-0.74349

eV/atom

Energy/atom

-57.69842

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-57.6984

eV/atom

Volume/atom

18.23

Å³

c/a Ratio

2.5435

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0065

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

Ir · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

2.4031

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.414%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3797

smaller = more stable mixing

VEC

7.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.407

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.579

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.667

Related Tasks

Related computation task IDs (1)

aaahfoub

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296697

Reference Citation

The crystal structure and related material properties of Th2Ir6Pt were obtained from the Materials Project database (MP-ID: mp-3296697, 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…

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Raw CIF Data

# generated using pymatgen
data_Th2Ir6Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34805867
_cell_length_b   5.34805963
_cell_length_c   13.60284661
_cell_angle_alpha   78.66303044
_cell_angle_beta   78.66303804
_cell_angle_gamma   60.00001065
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2Ir6Pt
_chemical_formula_sum   'Th4 Ir12 Pt2'
_cell_volume   328.14515012
_cell_formula_units_Z   2
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
  Th  Th0  1  0.95056623  0.95056623  0.14830231  1.0
  Th  Th1  1  0.04943377  0.04943377  0.85169769  1.0
  Th  Th2  1  0.85346474  0.85346474  0.43960477  1.0
  Th  Th3  1  0.14653526  0.14653526  0.56039523  1.0
  Ir  Ir4  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir5  1  0.61079526  0.61079526  0.16761422  1.0
  Ir  Ir6  1  0.38920474  0.38920474  0.83238578  1.0
  Ir  Ir7  1  0.00000000  0.50000000  0.00000000  1.0
  Ir  Ir8  1  0.50000000  0.00000000  0.00000000  1.0
  Ir  Ir9  1  0.50000000  0.50000000  0.00000000  1.0
  Ir  Ir10  1  0.38848743  0.38848743  0.33112558  1.0
  Ir  Ir11  1  0.89189955  0.38848743  0.33112558  1.0
  Ir  Ir12  1  0.38848743  0.89189955  0.33112558  1.0
  Ir  Ir13  1  0.61151257  0.61151257  0.66887442  1.0
  Ir  Ir14  1  0.10810045  0.61151257  0.66887442  1.0
  Ir  Ir15  1  0.61151257  0.10810045  0.66887442  1.0
  Pt  Pt16  1  0.72183511  0.72183511  0.83449167  1.0
  Pt  Pt17  1  0.27816489  0.27816489  0.16550833  1.0

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