Tm8B24MoRu3

High-Entropy Materials HEA

MP-ID: mp-3292674 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tm8B24MoRu3

MP-ID

mp-3292674

Elements

Sites

Density

8.8933

g/cm³

Volume

375.32

Å³

Cell a

3.6129

Cell b

9.0745

Cell c

11.4480

α Angle

89.86

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
21.04	4.2216	2.2	(0,2,1)
21.08	4.2144	2.3	(0,2,-1)
24.64	3.6129	100.0	(1,0,0)
25.01	3.5600	1.2	(0,2,2)
25.08	3.5513	1.1	(0,2,-2)
25.30	3.5208	1.4	(0,1,3)
25.34	3.5145	1.5	(0,1,-3)
30.55	2.9263	19.9	(0,3,1)
30.57	2.9240	18.6	(0,2,3)
30.59	2.9226	19.1	(0,3,-1)
30.65	2.9168	18.1	(0,2,-3)
31.25	2.8620	26.5	(0,0,4)
32.62	2.7449	2.4	(1,2,1)
32.65	2.7429	2.5	(1,2,-1)
32.79	2.7314	12.6	(0,1,4)
32.84	2.7275	13.0	(0,1,-4)
33.47	2.6771	13.6	(0,3,2)
33.54	2.6716	13.8	(0,3,-2)
35.40	2.5358	1.2	(1,2,2)
35.44	2.5326	1.1	(1,2,-2)
35.61	2.5215	1.4	(1,1,3)
35.64	2.5192	1.6	(1,1,-3)
37.91	2.3733	4.5	(0,3,3)
38.01	2.3675	4.7	(0,3,-3)

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Energy Properties

Formation Energy/atom

-0.77842

eV/atom

Energy/atom

-16.32360

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.3236

eV/atom

Volume/atom

10.43

Å³

c/a Ratio

3.1687

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6415

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001710

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

2.7599

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.180%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3406

smaller = more stable mixing

VEC

5.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.224

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6573

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfivi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292674

Reference Citation

The crystal structure and related material properties of Tm8B24MoRu3 were obtained from the Materials Project database (MP-ID: mp-3292674, 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_Tm8B24MoRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61286819
_cell_length_b   9.07444697
_cell_length_c   11.44796554
_cell_angle_alpha   89.85578443
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm8B24MoRu3
_chemical_formula_sum   'Tm8 B24 Mo1 Ru3'
_cell_volume   375.31785155
_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  0.32212924  0.41390110  1.0
  Tm  Tm1  1  0.00000000  0.67801973  0.58418369  1.0
  Tm  Tm2  1  0.00000000  0.82020563  0.08734090  1.0
  Tm  Tm3  1  0.00000000  0.17741741  0.91545243  1.0
  Tm  Tm4  1  0.00000000  0.94538374  0.37265635  1.0
  Tm  Tm5  1  0.00000000  0.05808785  0.62921212  1.0
  Tm  Tm6  1  0.00000000  0.44264232  0.12689650  1.0
  Tm  Tm7  1  0.00000000  0.55697564  0.87034707  1.0
  B  B8  1  0.50000000  0.55091957  0.43564934  1.0
  B  B9  1  0.50000000  0.44618761  0.56779836  1.0
  B  B10  1  0.50000000  0.05325856  0.06661945  1.0
  B  B11  1  0.50000000  0.94591990  0.93364694  1.0
  B  B12  1  0.50000000  0.75080177  0.42168434  1.0
  B  B13  1  0.50000000  0.25224969  0.58096086  1.0
  B  B14  1  0.50000000  0.24813268  0.07982664  1.0
  B  B15  1  0.50000000  0.75129941  0.91933216  1.0
  B  B16  1  0.50000000  0.79468758  0.26426047  1.0
  B  B17  1  0.50000000  0.20871574  0.73513372  1.0
  B  B18  1  0.50000000  0.29067642  0.23329625  1.0
  B  B19  1  0.50000000  0.70936661  0.76511739  1.0
  B  B20  1  0.50000000  0.63090358  0.18297331  1.0
  B  B21  1  0.50000000  0.36854193  0.81528895  1.0
  B  B22  1  0.50000000  0.13132433  0.31413781  1.0
  B  B23  1  0.50000000  0.86971910  0.68508480  1.0
  B  B24  1  0.50000000  0.98258365  0.21229723  1.0
  B  B25  1  0.50000000  0.01779667  0.78831538  1.0
  B  B26  1  0.50000000  0.47752254  0.28675691  1.0
  B  B27  1  0.50000000  0.51746658  0.71258512  1.0
  B  B28  1  0.50000000  0.60482531  0.02748038  1.0
  B  B29  1  0.50000000  0.39398285  0.96980072  1.0
  B  B30  1  0.50000000  0.10692477  0.47121875  1.0
  B  B31  1  0.50000000  0.89642217  0.53054744  1.0
  Mo  Mo32  1  0.00000000  0.63767590  0.32087416  1.0
  Ru  Ru33  1  0.00000000  0.36125725  0.68067235  1.0
  Ru  Ru34  1  0.00000000  0.13745225  0.17784116  1.0
  Ru  Ru35  1  0.00000000  0.86252308  0.82080843  1.0

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