Tm8B24IrRu3

High-Entropy Materials HEA

MP-ID: mp-3294407 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tm8B24IrRu3

MP-ID

mp-3294407

Elements

Sites

Density

9.3865

g/cm³

Volume

372.63

Å³

Cell a

3.6069

Cell b

9.0576

Cell c

11.4060

α Angle

90.05

β Angle

90.00

γ Angle

90.00

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
7.75	11.4060	2.6	(0,0,1)
9.77	9.0576	1.6	(0,1,0)
12.47	7.0959	2.6	(0,1,-1)
24.68	3.6069	100.0	(1,0,0)
25.10	3.5479	2.1	(0,2,-2)
30.62	2.9192	20.9	(0,3,-1)
30.64	2.9181	17.1	(0,3,1)
30.69	2.9130	17.7	(0,2,-3)
30.72	2.9108	16.7	(0,2,3)
31.37	2.8515	25.4	(0,0,4)
32.70	2.7385	1.1	(1,2,1)
32.92	2.7205	12.4	(0,1,-4)
32.94	2.7193	13.4	(0,1,4)
33.57	2.6692	12.1	(0,3,-2)
33.60	2.6675	15.3	(0,3,2)
35.49	2.5294	1.9	(1,2,-2)
37.28	2.4122	1.3	(0,2,4)
38.04	2.3653	5.4	(0,3,-3)
38.07	2.3635	5.4	(0,3,3)
39.72	2.2692	25.3	(1,3,-1)
39.73	2.2686	21.0	(1,3,1)
39.78	2.2662	21.5	(1,2,-3)
39.79	2.2652	20.4	(1,2,3)
39.81	2.2644	2.5	(0,4,0)

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Energy Properties

Formation Energy/atom

-0.78636

eV/atom

Energy/atom

-17.06174

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0617

eV/atom

Volume/atom

10.35

Å³

c/a Ratio

3.1623

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0057

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

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9112

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5754

J/mol·K

Ω Parameter

4.4364

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.154%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3415

smaller = more stable mixing

VEC

5.806

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.865

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6573

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfljz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294407

Reference Citation

The crystal structure and related material properties of Tm8B24IrRu3 were obtained from the Materials Project database (MP-ID: mp-3294407, 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_Tm8B24IrRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.60688550
_cell_length_b   9.05756035
_cell_length_c   11.40602895
_cell_angle_alpha   90.04520022
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm8B24IrRu3
_chemical_formula_sum   'Tm8 B24 Ir1 Ru3'
_cell_volume   372.63009446
_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  0.00000000  0.31825903  0.41480783  1.0
  Tm  Tm1  1  0.00000000  0.67964256  0.58914949  1.0
  Tm  Tm2  1  0.00000000  0.82335153  0.08368752  1.0
  Tm  Tm3  1  0.00000000  0.17915721  0.91321171  1.0
  Tm  Tm4  1  0.00000000  0.94590896  0.37339287  1.0
  Tm  Tm5  1  0.00000000  0.05607262  0.62685461  1.0
  Tm  Tm6  1  0.00000000  0.44185495  0.12535543  1.0
  Tm  Tm7  1  0.00000000  0.55602853  0.87340198  1.0
  B  B8  1  0.50000000  0.55297185  0.43414961  1.0
  B  B9  1  0.50000000  0.44632463  0.56664098  1.0
  B  B10  1  0.50000000  0.05355409  0.06651260  1.0
  B  B11  1  0.50000000  0.94681720  0.93307354  1.0
  B  B12  1  0.50000000  0.74958912  0.42141612  1.0
  B  B13  1  0.50000000  0.25135569  0.57990104  1.0
  B  B14  1  0.50000000  0.24813230  0.07956618  1.0
  B  B15  1  0.50000000  0.75196375  0.92016629  1.0
  B  B16  1  0.50000000  0.79214970  0.26538316  1.0
  B  B17  1  0.50000000  0.20866816  0.73392188  1.0
  B  B18  1  0.50000000  0.29144199  0.23421982  1.0
  B  B19  1  0.50000000  0.70842072  0.76610947  1.0
  B  B20  1  0.50000000  0.63201062  0.18340983  1.0
  B  B21  1  0.50000000  0.36846422  0.81497526  1.0
  B  B22  1  0.50000000  0.13163431  0.31531761  1.0
  B  B23  1  0.50000000  0.86821333  0.68507624  1.0
  B  B24  1  0.50000000  0.98248196  0.21289793  1.0
  B  B25  1  0.50000000  0.01759631  0.78684597  1.0
  B  B26  1  0.50000000  0.48129770  0.28684370  1.0
  B  B27  1  0.50000000  0.51753782  0.71329230  1.0
  B  B28  1  0.50000000  0.60967779  0.03049632  1.0
  B  B29  1  0.50000000  0.39040790  0.96979982  1.0
  B  B30  1  0.50000000  0.10903270  0.46989582  1.0
  B  B31  1  0.50000000  0.89023538  0.52990181  1.0
  Ir  Ir32  1  0.00000000  0.63722571  0.32170799  1.0
  Ru  Ru33  1  0.00000000  0.36248472  0.67845846  1.0
  Ru  Ru34  1  0.00000000  0.13799534  0.17909426  1.0
  Ru  Ru35  1  0.00000000  0.86203859  0.82106557  1.0

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