TmLuRh2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-981541 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TmLuRh2

MP-ID

mp-981541

Elements

Sites

Density

12.2805

g/cm³

Volume

74.33

Å³

Cell a

4.7195

Cell b

4.7195

Cell c

4.7195

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
26.71	3.3372	3.4	(1,1,0)
26.71	3.3372	3.4	(0,1,1)
26.71	3.3372	3.4	(1,0,1)
38.14	2.3598	100.0	(1,0,-1)
38.14	2.3598	25.0	(0,1,-1)
38.14	2.3597	25.0	(1,1,2)
47.17	1.9267	1.6	(2,0,0)
47.17	1.9267	1.6	(0,0,2)
55.03	1.6686	8.6	(2,2,0)
55.03	1.6686	8.6	(0,2,2)
55.03	1.6686	8.6	(2,0,2)
62.20	1.4924	1.8	(3,2,1)
62.20	1.4924	1.4	(3,1,2)
68.92	1.3624	17.5	(3,1,0)
68.92	1.3624	8.7	(3,3,2)
68.92	1.3624	17.5	(3,0,1)
68.92	1.3624	8.7	(1,0,3)
81.60	1.1799	2.8	(2,0,-2)
81.60	1.1799	2.8	(2,4,2)
81.60	1.1799	5.5	(4,2,2)
81.60	1.1799	2.8	(0,2,-2)
81.60	1.1799	2.8	(2,2,4)

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Energy Properties

Formation Energy/atom

-0.99361

eV/atom

Energy/atom

-6.92681

eV/atom

Energy above Hull

0.0097

eV/atom

Uncorrected Energy

-31.4332

eV/atom

Volume/atom

18.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.269%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5100

smaller = more stable mixing

VEC

8.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.422

Family

Rh-rich Multi-Component

Matrix Element

Rh · 0.500

Related Tasks

Related computation task IDs (5)

aaadnyni aaadulsi aaaemebb aaaetinj aaafsmsq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981541

Reference Citation

The crystal structure and related material properties of TmLuRh2 were obtained from the Materials Project database (MP-ID: mp-981541, 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_TmLuRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71949007
_cell_length_b   4.71949072
_cell_length_c   4.71948874
_cell_angle_alpha   60.00000392
_cell_angle_beta   60.00002419
_cell_angle_gamma   59.99999529
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmLuRh2
_chemical_formula_sum   'Tm1 Lu1 Rh2'
_cell_volume   74.33104644
_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
  Tm  Tm0  1  0.74999932  0.74999903  0.74999908  1.0
  Lu  Lu1  1  0.24999919  0.24999914  0.24999898  1.0
  Rh  Rh2  1  0.00000034  0.00000007  0.00000007  1.0
  Rh  Rh3  1  0.50000014  0.50000076  0.50000087  1.0

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