Tm4ReTc4Ru3

High-Entropy Materials HEA

MP-ID: mp-3294843 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tm4ReTc4Ru3

MP-ID

mp-3294843

Elements

Sites

Density

12.2146

g/cm³

Volume

211.69

Å³

Cell a

5.0829

Cell b

5.2756

Cell c

9.0780

α Angle

90.00

β Angle

90.00

γ Angle

119.58

Space Group

Point Group

Crystal System

Monoclinic

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
9.74	9.0780	12.2	(0,0,1)
19.35	4.5878	2.2	(0,1,0)
19.85	4.4721	1.5	(1,-1,0)
20.09	4.4202	4.2	(1,0,0)
21.70	4.0946	1.5	(0,1,1)
22.16	4.0117	1.3	(1,-1,1)
22.37	3.9741	6.6	(1,0,1)
27.65	3.2267	7.0	(0,1,2)
28.01	3.1856	7.5	(1,-1,2)
28.18	3.1667	3.0	(1,0,2)
34.00	2.6367	49.2	(1,-2,0)
34.43	2.6048	29.4	(1,1,0)
35.32	2.5412	27.7	(2,-1,0)
35.45	2.5320	1.2	(1,-2,1)
35.54	2.5260	97.5	(0,1,3)
35.83	2.5062	96.7	(1,-1,3)
35.87	2.5038	1.3	(1,1,1)
35.97	2.4969	62.5	(1,0,3)
39.28	2.2939	11.9	(0,2,0)
39.53	2.2799	70.3	(1,-2,2)
39.72	2.2695	41.8	(0,0,4)
39.90	2.2592	100.0	(1,1,2)
40.34	2.2361	12.6	(2,-2,0)
40.56	2.2240	75.7	(0,2,1)

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Energy Properties

Formation Energy/atom

-0.36510

eV/atom

Energy/atom

-31.45069

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.4507

eV/atom

Volume/atom

17.64

Å³

c/a Ratio

1.7860

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0051

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

24.2865

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.769%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3785

smaller = more stable mixing

VEC

8.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.037

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmat

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294843

Reference Citation

The crystal structure and related material properties of Tm4ReTc4Ru3 were obtained from the Materials Project database (MP-ID: mp-3294843, 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_Tm4ReTc4Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08290806
_cell_length_b   5.27557604
_cell_length_c   9.07796785
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.58498352
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm4ReTc4Ru3
_chemical_formula_sum   'Tm4 Re1 Tc4 Ru3'
_cell_volume   211.69104011
_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  0.33492306  0.66892570  0.43711364  1.0
  Tm  Tm1  1  0.66250430  0.33038637  0.56564257  1.0
  Tm  Tm2  1  0.66250430  0.33038637  0.93435743  1.0
  Tm  Tm3  1  0.33492306  0.66892570  0.06288636  1.0
  Re  Re4  1  0.67476467  0.84390123  0.75000000  1.0
  Tc  Tc5  1  0.82971146  0.17075147  0.25000000  1.0
  Tc  Tc6  1  0.82695287  0.65386819  0.25000000  1.0
  Tc  Tc7  1  0.33583400  0.16790719  0.25000000  1.0
  Tc  Tc8  1  0.17924402  0.83604555  0.75000000  1.0
  Ru  Ru9  1  0.98995914  0.98710513  0.50172574  1.0
  Ru  Ru10  1  0.98995914  0.98710513  0.99827426  1.0
  Ru  Ru11  1  0.17871998  0.35469496  0.75000000  1.0

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