Tm4LuRuRh

High-Entropy Materials HEA

MP-ID: mp-3293891 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Tm4LuRuRh

MP-ID

mp-3293891

Elements

Sites

Density

10.2863

g/cm³

Volume

340.52

Å³

Cell a

6.2688

Cell b

7.1038

Cell c

8.3411

α Angle

96.69

β Angle

112.47

γ Angle

89.98

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
11.57	7.6466	4.2	(0,0,1)
15.24	5.8145	2.6	(1,0,-1)
15.31	5.7862	3.5	(1,0,0)
20.25	4.3843	14.2	(1,-1,-1)
20.32	4.3699	13.1	(1,1,0)
25.28	3.5236	6.2	(0,2,0)
26.49	3.3653	2.5	(0,2,-1)
26.84	3.3221	9.0	(1,-1,-2)
26.98	3.3053	8.6	(1,1,1)
28.48	3.1343	9.4	(2,0,-1)
29.00	3.0787	43.0	(1,2,-1)
29.03	3.0761	43.5	(1,-2,0)
29.21	3.0572	38.3	(0,2,1)
30.27	2.9522	12.0	(1,-2,-1)
30.33	2.9471	13.8	(1,2,0)
30.75	2.9073	4.4	(2,0,-2)
30.91	2.8931	4.9	(2,0,0)
31.23	2.8645	76.9	(2,-1,-1)
31.24	2.8632	74.8	(2,1,-1)
32.29	2.7727	47.0	(1,2,-2)
32.31	2.7707	76.5	(0,2,-2)
32.38	2.7646	40.5	(1,-2,1)
32.48	2.7564	97.5	(1,0,-3)
32.67	2.7414	100.0	(1,0,2)

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Energy Properties

Formation Energy/atom

-0.57115

eV/atom

Energy/atom

-33.16041

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.1604

eV/atom

Volume/atom

24.32

Å³

c/a Ratio

1.3306

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Tm · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

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

0.4460

smaller = more stable mixing

VEC

10.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkqd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293891

Reference Citation

The crystal structure and related material properties of Tm4LuRuRh were obtained from the Materials Project database (MP-ID: mp-3293891, 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_Tm4LuRuRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26883641
_cell_length_b   7.10374600
_cell_length_c   8.34109028
_cell_angle_alpha   96.68711317
_cell_angle_beta   112.46884858
_cell_angle_gamma   89.98347317
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm4LuRuRh
_chemical_formula_sum   'Tm8 Lu2 Ru2 Rh2'
_cell_volume   340.51875814
_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
  Tm  Tm0  1  0.52451781  0.08329798  0.81600081  1.0
  Tm  Tm1  1  0.47548219  0.91670202  0.18399919  1.0
  Tm  Tm2  1  0.71151180  0.41401787  0.18871534  1.0
  Tm  Tm3  1  0.28848820  0.58598213  0.81128466  1.0
  Tm  Tm4  1  0.28419270  0.31277677  0.43454626  1.0
  Tm  Tm5  1  0.71580730  0.68722323  0.56545374  1.0
  Tm  Tm6  1  0.85332082  0.18303768  0.56359020  1.0
  Tm  Tm7  1  0.14667918  0.81696232  0.43640980  1.0
  Lu  Lu8  1  0.07615798  0.24873346  0.99935293  1.0
  Lu  Lu9  1  0.92384202  0.75126654  0.00064707  1.0
  Ru  Ru10  1  0.10810085  0.92671551  0.78431155  1.0
  Ru  Ru11  1  0.89189915  0.07328449  0.21568845  1.0
  Rh  Rh12  1  0.32501555  0.57203583  0.22125773  1.0
  Rh  Rh13  1  0.67498445  0.42796417  0.77874227  1.0

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