Th14Tc2OsRh3

High-Entropy Materials HEA

MP-ID: mp-3292625 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Th14Tc2OsRh3

MP-ID

mp-3292625

Elements

Sites

Density

11.9630

g/cm³

Volume

547.38

Å³

Cell a

9.9980

Cell b

9.9557

Cell c

6.3590

α Angle

89.88

β Angle

90.00

γ Angle

120.14

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
10.23	8.6462	2.9	(1,-1,0)
10.27	8.6096	3.3	(0,1,0)
13.93	6.3590	1.9	(0,0,1)
17.30	5.1258	3.4	(1,-1,-1)
17.32	5.1197	3.1	(1,-1,1)
17.82	4.9778	6.3	(1,-2,0)
22.63	3.9300	1.3	(2,-1,1)
24.89	3.5772	5.7	(2,-2,-1)
24.92	3.5731	7.1	(2,-2,1)
24.95	3.5689	2.8	(0,2,1)
25.01	3.5607	2.9	(0,2,-1)
27.26	3.2719	26.1	(3,-2,0)
27.34	3.2620	29.0	(2,-3,0)
27.39	3.2561	21.9	(1,-3,0)
28.06	3.1795	11.3	(0,0,2)
29.93	2.9853	66.9	(1,-1,-2)
29.93	2.9850	32.5	(0,1,2)
29.96	2.9829	79.4	(1,-1,2)
29.98	2.9802	31.6	(0,1,-2)
30.73	2.9100	70.9	(3,-2,-1)
30.74	2.9089	67.4	(3,-2,1)
30.78	2.9046	81.1	(2,-3,-1)
30.82	2.9010	72.5	(1,-3,-1)
30.83	2.9002	68.2	(2,-3,1)

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Energy Properties

Formation Energy/atom

-0.44217

eV/atom

Energy/atom

-60.74102

eV/atom

Energy above Hull

0.0002

eV/atom

Uncorrected Energy

-60.7410

eV/atom

Volume/atom

27.37

Å³

c/a Ratio

0.6360

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0064

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.700

Element Family

Actinide

Solute Fraction

0.300

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9143

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6014

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.535%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3963

smaller = more stable mixing

VEC

3.650

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6595

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfitl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292625

Reference Citation

The crystal structure and related material properties of Th14Tc2OsRh3 were obtained from the Materials Project database (MP-ID: mp-3292625, 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_Th14Tc2OsRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.99797517
_cell_length_b   9.95571445
_cell_length_c   6.35902694
_cell_angle_alpha   89.87772839
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.14052209
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th14Tc2OsRh3
_chemical_formula_sum   'Th14 Tc2 Os1 Rh3'
_cell_volume   547.37852923
_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
  Th  Th0  1  0.66679172  0.33358245  0.55617467  1.0
  Th  Th1  1  0.33345038  0.66690177  0.03298396  1.0
  Th  Th2  1  0.87603973  0.75207946  0.75539708  1.0
  Th  Th3  1  0.24802576  0.12184370  0.75508365  1.0
  Th  Th4  1  0.87381793  0.12184370  0.75508365  1.0
  Th  Th5  1  0.12750575  0.25501251  0.25203807  1.0
  Th  Th6  1  0.74651991  0.87348071  0.25382054  1.0
  Th  Th7  1  0.12696080  0.87348071  0.25382054  1.0
  Th  Th8  1  0.45900877  0.91801954  0.54940050  1.0
  Th  Th9  1  0.08213009  0.54179350  0.55025835  1.0
  Th  Th10  1  0.45966240  0.54179350  0.55025835  1.0
  Th  Th11  1  0.53925928  0.07851656  0.04470803  1.0
  Th  Th12  1  0.92083826  0.46061882  0.04508392  1.0
  Th  Th13  1  0.53978155  0.46061882  0.04508392  1.0
  Tc  Tc14  1  0.63160583  0.81482243  0.79458740  1.0
  Tc  Tc15  1  0.18321659  0.81482243  0.79458740  1.0
  Os  Os16  1  0.18509413  0.37018727  0.80160920  1.0
  Rh  Rh17  1  0.81189149  0.62378298  0.29749357  1.0
  Rh  Rh18  1  0.37626173  0.18839960  0.29751511  1.0
  Rh  Rh19  1  0.81213886  0.18839960  0.29751511  1.0

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