TmLuRu2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-983312 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TmLuRu2

MP-ID

mp-983312

Elements

Sites

Density

12.4064

g/cm³

Volume

73.09

Å³

Cell a

4.6922

Cell b

4.6941

Cell c

4.6934

α Angle

60.00

β Angle

59.98

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
26.86	3.3187	14.8	(1,0,1)
26.87	3.3184	14.8	(0,1,1)
26.87	3.3182	14.8	(1,1,0)
38.35	2.3470	100.0	(1,2,1)
38.35	2.3469	100.0	(0,1,-1)
38.36	2.3467	100.0	(1,1,2)
38.36	2.3464	99.9	(1,-1,0)
38.37	2.3461	99.9	(2,1,1)
38.37	2.3458	99.8	(1,0,-1)
47.44	1.9164	3.4	(0,2,0)
47.45	1.9161	3.4	(2,2,2)
47.46	1.9159	3.4	(0,0,2)
47.47	1.9152	3.4	(2,0,0)
55.37	1.6594	34.4	(2,0,2)
55.37	1.6592	34.4	(0,2,2)
55.38	1.6591	34.4	(2,2,0)
62.58	1.4844	1.6	(1,-1,2)
62.58	1.4843	1.6	(1,3,2)
62.58	1.4843	1.6	(2,3,1)
62.59	1.4842	1.6	(1,2,-1)
62.59	1.4842	1.6	(2,1,3)
62.59	1.4841	1.6	(1,2,3)
62.59	1.4841	1.6	(2,-1,1)
62.60	1.4840	1.6	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-0.44290

eV/atom

Energy/atom

-7.33115

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.5105

eV/atom

Volume/atom

18.27

Å³

c/a Ratio

1.0003

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

Ru · 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

0.4701

smaller = more stable mixing

VEC

7.750

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

0.429

Family

Ru-rich Multi-Component

Matrix Element

Ru · 0.500

Related Tasks

Related computation task IDs (5)

aaadnugw aaadwlyk aaaeijuf aaaethxk aaafcuhw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983312

Reference Citation

The crystal structure and related material properties of TmLuRu2 were obtained from the Materials Project database (MP-ID: mp-983312, 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_TmLuRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69217125
_cell_length_b   4.69406128
_cell_length_c   4.69338917
_cell_angle_alpha   60.00229410
_cell_angle_beta   59.98200940
_cell_angle_gamma   59.99597762
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmLuRu2
_chemical_formula_sum   'Tm1 Lu1 Ru2'
_cell_volume   73.08519686
_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  0.75000454  0.74999996  0.74998665  1.0
  Lu  Lu1  1  0.24996273  0.24997372  0.25005454  1.0
  Ru  Ru2  1  0.00000691  0.00011197  0.99990629  1.0
  Ru  Ru3  1  0.50002683  0.49991335  0.50005153  1.0

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