Tb2Lu3RuRh

High-Entropy Materials HEA

MP-ID: mp-3295129 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Tb2Lu3RuRh

MP-ID

mp-3295129

Elements

Sites

Density

10.0644

g/cm³

Volume

345.40

Å³

Cell a

6.3026

Cell b

7.1324

Cell c

8.3907

α Angle

96.88

β Angle

112.54

γ Angle

90.07

Space Group

P-1

Point Group

-1

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
15.15	5.8488	7.5	(1,0,-1)
15.24	5.8134	9.0	(1,0,0)
20.16	4.4057	14.1	(1,-1,-1)
20.27	4.3814	12.5	(1,1,0)
25.19	3.5358	8.3	(0,2,0)
26.34	3.3838	2.1	(0,2,-1)
26.72	3.3364	9.6	(1,-1,-2)
26.91	3.3128	8.6	(1,1,1)
28.32	3.1512	7.3	(2,0,-1)
28.87	3.0925	44.3	(1,-2,0)
28.88	3.0914	43.4	(1,2,-1)
29.15	3.0640	36.1	(0,2,1)
30.15	2.9643	11.3	(1,-2,-1)
30.25	2.9541	12.6	(1,2,0)
30.57	2.9244	3.5	(2,0,-2)
30.76	2.9067	4.4	(2,0,0)
31.04	2.8809	82.3	(2,-1,-1)
31.10	2.8758	80.7	(2,1,-1)
32.09	2.7890	74.6	(0,2,-2)
32.09	2.7889	47.5	(1,2,-2)
32.18	2.7820	40.6	(1,-2,1)
32.30	2.7719	96.1	(1,0,-3)
32.52	2.7531	100.0	(1,0,2)
32.57	2.7488	32.9	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.55983

eV/atom

Energy/atom

-32.88173

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.8817

eV/atom

Volume/atom

24.67

Å³

c/a Ratio

1.3313

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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

Lu · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.343%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4747

smaller = more stable mixing

VEC

5.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmlt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295129

Reference Citation

The crystal structure and related material properties of Tb2Lu3RuRh were obtained from the Materials Project database (MP-ID: mp-3295129, 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_Tb2Lu3RuRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.30260467
_cell_length_b   7.13241225
_cell_length_c   8.39070152
_cell_angle_alpha   96.88390623
_cell_angle_beta   112.54020717
_cell_angle_gamma   90.07285006
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Lu3RuRh
_chemical_formula_sum   'Tb4 Lu6 Ru2 Rh2'
_cell_volume   345.40217620
_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
  Tb  Tb0  1  0.52444547  0.08220318  0.81008903  1.0
  Tb  Tb1  1  0.47555453  0.91779682  0.18991097  1.0
  Tb  Tb2  1  0.71787474  0.41541353  0.19479802  1.0
  Tb  Tb3  1  0.28212526  0.58458647  0.80520198  1.0
  Lu  Lu4  1  0.29029819  0.31232673  0.43332878  1.0
  Lu  Lu5  1  0.70970181  0.68767327  0.56667122  1.0
  Lu  Lu6  1  0.86030946  0.18338989  0.56493545  1.0
  Lu  Lu7  1  0.13969054  0.81661011  0.43506455  1.0
  Lu  Lu8  1  0.07701291  0.24883121  0.99902312  1.0
  Lu  Lu9  1  0.92298709  0.75116879  0.00097688  1.0
  Ru  Ru10  1  0.10064954  0.92588930  0.78127810  1.0
  Ru  Ru11  1  0.89935046  0.07411070  0.21872190  1.0
  Rh  Rh12  1  0.31869027  0.57245394  0.22604765  1.0
  Rh  Rh13  1  0.68130973  0.42754606  0.77395235  1.0

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