Tb5Th9OsRu5

High-Entropy Materials HEA

MP-ID: mp-3296454 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb5Th9OsRu5

MP-ID

mp-3296454

Elements

Sites

Density

11.1827

g/cm³

Volume

531.39

Å³

Cell a

9.7214

Cell b

9.8653

Cell c

6.4270

α Angle

89.77

β Angle

90.30

γ Angle

120.44

Space Group

Point Group

Crystal System

Triclinic

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
10.40	8.5052	4.6	(0,1,0)
10.41	8.4989	2.2	(1,-1,0)
10.56	8.3811	7.1	(1,0,0)
13.78	6.4269	4.6	(0,0,1)
17.25	5.1393	26.4	(1,-1,-1)
17.28	5.1317	8.3	(0,1,1)
17.34	5.1131	2.4	(1,-1,1)
17.36	5.1089	5.4	(1,0,-1)
17.42	5.0911	7.2	(1,0,1)
17.98	4.9326	18.6	(1,-2,0)
18.24	4.8635	2.0	(1,1,0)
18.25	4.8600	1.9	(2,-1,0)
20.89	4.2526	2.4	(0,2,0)
20.90	4.2494	5.0	(2,-2,0)
22.92	3.8804	3.4	(1,1,-1)
22.94	3.8761	1.9	(1,1,1)
23.00	3.8669	2.9	(2,-1,1)
25.06	3.5534	12.6	(2,-2,-1)
25.09	3.5492	9.0	(0,2,1)
25.13	3.5438	5.9	(0,2,-1)
25.19	3.5360	6.1	(2,-2,1)
25.33	3.5161	8.4	(2,0,-1)
25.42	3.5045	13.0	(2,0,1)
27.64	3.2274	17.3	(1,-3,0)

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Energy Properties

Formation Energy/atom

-0.41938

eV/atom

Energy/atom

-50.29525

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-50.2953

eV/atom

Volume/atom

26.57

Å³

c/a Ratio

0.6611

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0031

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 · 0.450

Element Family

Actinide

Solute Fraction

0.550

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2023

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9956

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.294%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4523

smaller = more stable mixing

VEC

5.550

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8672

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoks

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296454

Reference Citation

The crystal structure and related material properties of Tb5Th9OsRu5 were obtained from the Materials Project database (MP-ID: mp-3296454, 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_Tb5Th9OsRu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.72134732
_cell_length_b   9.86529151
_cell_length_c   6.42696188
_cell_angle_alpha   89.76849762
_cell_angle_beta   90.29571138
_cell_angle_gamma   120.44296789
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5Th9OsRu5
_chemical_formula_sum   'Tb5 Th9 Os1 Ru5'
_cell_volume   531.38644136
_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
  Tb  Tb0  1  0.46129647  0.53643796  0.29950457  1.0
  Tb  Tb1  1  0.06987309  0.53390805  0.30207866  1.0
  Tb  Tb2  1  0.92833998  0.46259583  0.80136936  1.0
  Tb  Tb3  1  0.25254154  0.12675513  0.51028882  1.0
  Tb  Tb4  1  0.53973817  0.07519909  0.79622137  1.0
  Th  Th5  1  0.74802460  0.87748114  0.01359591  1.0
  Th  Th6  1  0.66501137  0.33153532  0.26652712  1.0
  Th  Th7  1  0.12664075  0.87623749  0.00623027  1.0
  Th  Th8  1  0.45969935  0.92372215  0.30432649  1.0
  Th  Th9  1  0.53475472  0.46030206  0.80023871  1.0
  Th  Th10  1  0.88206441  0.13099831  0.51617481  1.0
  Th  Th11  1  0.12401747  0.24943474  0.01356148  1.0
  Th  Th12  1  0.87675574  0.74840501  0.50809683  1.0
  Th  Th13  1  0.33435990  0.66781206  0.76765313  1.0
  Os  Os14  1  0.81074116  0.62780449  0.04787635  1.0
  Ru  Ru15  1  0.82088629  0.18104134  0.04929799  1.0
  Ru  Ru16  1  0.63466120  0.82343223  0.53955057  1.0
  Ru  Ru17  1  0.36864276  0.18750482  0.03755791  1.0
  Ru  Ru18  1  0.17794095  0.37250018  0.55669357  1.0
  Ru  Ru19  1  0.18401106  0.80689262  0.54715008  1.0

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