Tb2TmTh11Ru6

High-Entropy Materials HEA

MP-ID: mp-3296563 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb2TmTh11Ru6

MP-ID

mp-3296563

Elements

Sites

Density

11.3243

g/cm³

Volume

534.57

Å³

Cell a

9.7692

Cell b

9.8018

Cell c

6.4544

α Angle

90.02

β Angle

90.06

γ Angle

120.12

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
10.43	8.4797	1.1	(1,-1,0)
10.43	8.4780	6.8	(0,1,0)
10.47	8.4498	4.6	(1,0,0)
17.26	5.1369	4.9	(1,-1,-1)
17.27	5.1348	1.6	(1,-1,1)
17.28	5.1331	4.7	(0,1,1)
17.28	5.1326	6.9	(1,0,-1)
17.30	5.1258	1.8	(1,0,1)
18.10	4.9009	10.0	(1,-2,0)
18.17	4.8836	2.0	(1,1,0)
20.96	4.2390	1.3	(0,2,0)
22.82	3.8970	1.2	(1,1,-1)
22.85	3.8919	1.3	(1,1,1)
25.12	3.5447	13.0	(0,2,-1)
25.13	3.5444	10.6	(2,-2,-1)
25.14	3.5430	14.3	(2,-2,1)
25.14	3.5416	22.7	(0,2,1)
25.18	3.5372	16.0	(2,0,-1)
25.21	3.5327	9.0	(2,0,1)
27.64	3.2272	17.4	(0,0,2)
27.81	3.2080	22.0	(2,-3,0)
27.81	3.2077	21.9	(1,-3,0)
27.88	3.2004	33.8	(3,-2,0)
27.88	3.1996	27.9	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.43392

eV/atom

Energy/atom

-53.35137

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-53.3514

eV/atom

Volume/atom

26.73

Å³

c/a Ratio

0.6607

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

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 · 0.550

Element Family

Actinide

Solute Fraction

0.450

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0700

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8964

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.487%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4311

smaller = more stable mixing

VEC

5.050

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7719

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoox

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296563

Reference Citation

The crystal structure and related material properties of Tb2TmTh11Ru6 were obtained from the Materials Project database (MP-ID: mp-3296563, 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_Tb2TmTh11Ru6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.76923924
_cell_length_b   9.80181106
_cell_length_c   6.45436965
_cell_angle_alpha   90.01715752
_cell_angle_beta   90.05986334
_cell_angle_gamma   120.12372083
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2TmTh11Ru6
_chemical_formula_sum   'Tb2 Tm1 Th11 Ru6'
_cell_volume   534.57460160
_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  0.07320374  0.53445345  0.30146121  1.0
  Tb  Tb1  1  0.92895541  0.46549678  0.80137541  1.0
  Tm  Tm2  1  0.46074664  0.53619554  0.30094797  1.0
  Th  Th3  1  0.24954085  0.12718084  0.51041947  1.0
  Th  Th4  1  0.53938099  0.07742355  0.79804685  1.0
  Th  Th5  1  0.74956308  0.87480127  0.01424890  1.0
  Th  Th6  1  0.66690600  0.33334872  0.27315680  1.0
  Th  Th7  1  0.12405954  0.87294710  0.01147685  1.0
  Th  Th8  1  0.45983880  0.91758530  0.29756467  1.0
  Th  Th9  1  0.53782646  0.46587852  0.80489167  1.0
  Th  Th10  1  0.87711567  0.12768115  0.51298859  1.0
  Th  Th11  1  0.12394598  0.25200583  0.01434806  1.0
  Th  Th12  1  0.87366824  0.74813417  0.50854272  1.0
  Th  Th13  1  0.33309913  0.66524623  0.77008042  1.0
  Ru  Ru14  1  0.81123167  0.63105961  0.04644876  1.0
  Ru  Ru15  1  0.81354906  0.18078327  0.04271003  1.0
  Ru  Ru16  1  0.63145592  0.81641936  0.54209926  1.0
  Ru  Ru17  1  0.37225586  0.18873791  0.04119521  1.0
  Ru  Ru18  1  0.18524312  0.36475713  0.54907229  1.0
  Ru  Ru19  1  0.18841286  0.81986825  0.54291985  1.0

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