Tm16Sc4(Ir3Ru)3

High-Entropy Materials HEA

MP-ID: mp-3292889 · Space group: P4 (#75)

Materials Project API

Basic Information

Formula

Tm16Sc4(Ir3Ru)3

MP-ID

mp-3292889

Elements

Sites

Density

11.8182

g/cm³

Volume

690.72

Å³

Cell a

10.5210

Cell b

10.5210

Cell c

6.2401

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Tetragonal

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
8.40	10.5210	1.3	(1,0,0)
11.90	7.4394	14.9	(1,1,0)
16.85	5.2605	4.1	(2,0,0)
23.68	3.7568	34.9	(2,1,1)
23.92	3.7197	2.5	(2,2,0)
26.80	3.3270	4.8	(3,1,0)
28.61	3.1201	12.5	(0,0,2)
29.87	2.9913	26.8	(1,0,2)
30.45	2.9358	86.3	(3,1,1)
31.08	2.8773	3.4	(1,1,2)
33.39	2.6835	8.0	(2,0,2)
33.91	2.6433	91.3	(3,2,1)
34.09	2.6302	2.9	(4,0,0)
34.49	2.6003	68.6	(2,1,2)
36.22	2.4798	8.0	(3,3,0)
38.10	2.3619	100.0	(4,1,1)
38.26	2.3526	57.8	(4,2,0)
38.62	2.3311	29.0	(3,0,2)
39.60	2.2759	28.2	(3,1,2)
41.00	2.2013	28.3	(4,2,1)
42.41	2.1312	17.7	(3,2,2)
43.88	2.0633	12.9	(5,1,0)
45.08	2.0110	18.0	(4,0,2)
45.49	1.9939	4.4	(5,0,1)

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Energy Properties

Formation Energy/atom

-0.88412

eV/atom

Energy/atom

-36.97907

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.9791

eV/atom

Volume/atom

21.59

Å³

c/a Ratio

0.5931

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0740

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1852

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8537

J/mol·K

Ω Parameter

2.0513

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.566%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4506

smaller = more stable mixing

VEC

10.156

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.330

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8549

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjdp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292889

Reference Citation

The crystal structure and related material properties of Tm16Sc4(Ir3Ru)3 were obtained from the Materials Project database (MP-ID: mp-3292889, 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_Tm16Sc4(Ir3Ru)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.52096334
_cell_length_b   10.52096334
_cell_length_c   6.24009686
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm16Sc4(Ir3Ru)3
_chemical_formula_sum   'Tm16 Sc4 Ir9 Ru3'
_cell_volume   690.72049947
_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  0.29067181  0.08443826  0.37677395  1.0
  Tm  Tm1  1  0.29077290  0.91606792  0.87711608  1.0
  Tm  Tm2  1  0.70922710  0.08393208  0.87711608  1.0
  Tm  Tm3  1  0.70932819  0.91556174  0.37677395  1.0
  Tm  Tm4  1  0.58393208  0.79077290  0.87711608  1.0
  Tm  Tm5  1  0.58443826  0.20932819  0.37677395  1.0
  Tm  Tm6  1  0.41556174  0.79067181  0.37677395  1.0
  Tm  Tm7  1  0.41606792  0.20922710  0.87711608  1.0
  Tm  Tm8  1  0.21120650  0.41494996  0.62548242  1.0
  Tm  Tm9  1  0.21074039  0.58527106  0.12210606  1.0
  Tm  Tm10  1  0.78925961  0.41472894  0.12210606  1.0
  Tm  Tm11  1  0.78879350  0.58505004  0.62548242  1.0
  Tm  Tm12  1  0.91472894  0.71074039  0.12210606  1.0
  Tm  Tm13  1  0.91494996  0.28879350  0.62548242  1.0
  Tm  Tm14  1  0.08505004  0.71120650  0.62548242  1.0
  Tm  Tm15  1  0.08527106  0.28925961  0.12210606  1.0
  Sc  Sc16  1  0.00000000  0.00000000  0.49793808  1.0
  Sc  Sc17  1  0.00000000  0.00000000  0.99804811  1.0
  Sc  Sc18  1  0.50000000  0.50000000  0.99804811  1.0
  Sc  Sc19  1  0.50000000  0.50000000  0.49793808  1.0
  Ir  Ir20  1  0.85125896  0.14914525  0.24933232  1.0
  Ir  Ir21  1  0.85093192  0.85089481  0.74899049  1.0
  Ir  Ir22  1  0.14906808  0.14910519  0.74899049  1.0
  Ir  Ir23  1  0.14874104  0.85085475  0.24933232  1.0
  Ir  Ir24  1  0.64910519  0.35093192  0.74899049  1.0
  Ir  Ir25  1  0.64914525  0.64874104  0.24933232  1.0
  Ir  Ir26  1  0.35085475  0.35125896  0.24933232  1.0
  Ir  Ir27  1  0.35089481  0.64906808  0.74899049  1.0
  Ir  Ir28  1  0.00000000  0.50000000  0.37660794  1.0
  Ru  Ru29  1  0.50000000  0.00000000  0.12844221  1.0
  Ru  Ru30  1  0.50000000  0.00000000  0.62814835  1.0
  Ru  Ru31  1  0.00000000  0.50000000  0.87562480  1.0

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