TmTaB6Ru

High-Entropy Materials HEA

MP-ID: mp-3294532 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

TmTaB6Ru

MP-ID

mp-3294532

Elements

Sites

Density

9.9190

g/cm³

Volume

345.41

Å³

Cell a

3.4497

Cell b

8.9281

Cell c

11.2149

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

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
12.67	6.9850	5.3	(0,1,1)
21.42	4.1476	4.9	(0,2,1)
25.50	3.4925	1.1	(0,2,2)
25.83	3.4497	100.0	(1,0,0)
25.84	3.4482	3.0	(0,1,3)
28.87	3.0931	1.6	(1,1,1)
31.09	2.8765	44.5	(0,3,1)
31.21	2.8661	40.3	(0,2,3)
31.92	2.8037	28.9	(0,0,4)
33.50	2.6749	24.1	(0,1,4)
33.80	2.6522	4.6	(1,2,1)
34.11	2.6288	25.5	(0,3,2)
36.61	2.4543	1.1	(1,2,2)
36.86	2.4388	3.0	(1,1,3)
37.89	2.3743	2.6	(0,2,4)
38.67	2.3283	11.6	(0,3,3)
40.41	2.2320	1.5	(0,4,0)
40.85	2.2092	51.4	(1,3,1)
40.94	2.2045	47.3	(1,2,3)
41.24	2.1891	2.1	(0,4,1)
41.50	2.1758	34.1	(1,0,4)
41.51	2.1754	3.6	(0,1,5)
42.78	2.1139	30.4	(1,1,4)
43.27	2.0909	31.9	(1,3,2)

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Energy Properties

Formation Energy/atom

-0.72881

eV/atom

Energy/atom

-17.75276

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.7528

eV/atom

Volume/atom

9.59

Å³

c/a Ratio

3.2510

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

1.7301

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.788%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2961

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.677

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflou

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294532

Reference Citation

The crystal structure and related material properties of TmTaB6Ru were obtained from the Materials Project database (MP-ID: mp-3294532, 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_TmTaB6Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44972127
_cell_length_b   8.92808452
_cell_length_c   11.21488446
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmTaB6Ru
_chemical_formula_sum   'Tm4 Ta4 B24 Ru4'
_cell_volume   345.41174678
_cell_formula_units_Z   4
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  0.32288197  0.41295932  1.0
  Tm  Tm1  1  0.00000000  0.67711803  0.58704068  1.0
  Tm  Tm2  1  0.00000000  0.82288197  0.08704068  1.0
  Tm  Tm3  1  0.00000000  0.17711803  0.91295932  1.0
  Ta  Ta4  1  0.00000000  0.94685599  0.37516107  1.0
  Ta  Ta5  1  0.00000000  0.05314401  0.62483893  1.0
  Ta  Ta6  1  0.00000000  0.44685599  0.12483893  1.0
  Ta  Ta7  1  0.00000000  0.55314401  0.87516107  1.0
  B  B8  1  0.50000000  0.55477715  0.43516518  1.0
  B  B9  1  0.50000000  0.44522285  0.56483482  1.0
  B  B10  1  0.50000000  0.05477715  0.06483482  1.0
  B  B11  1  0.50000000  0.94522285  0.93516518  1.0
  B  B12  1  0.50000000  0.75445259  0.41962094  1.0
  B  B13  1  0.50000000  0.24554741  0.58037906  1.0
  B  B14  1  0.50000000  0.25445259  0.08037906  1.0
  B  B15  1  0.50000000  0.74554741  0.91962094  1.0
  B  B16  1  0.50000000  0.79905733  0.26242757  1.0
  B  B17  1  0.50000000  0.20094267  0.73757243  1.0
  B  B18  1  0.50000000  0.29905733  0.23757243  1.0
  B  B19  1  0.50000000  0.70094267  0.76242757  1.0
  B  B20  1  0.50000000  0.63000907  0.18121485  1.0
  B  B21  1  0.50000000  0.36999093  0.81878515  1.0
  B  B22  1  0.50000000  0.13000907  0.31878515  1.0
  B  B23  1  0.50000000  0.86999093  0.68121485  1.0
  B  B24  1  0.50000000  0.98071158  0.21352877  1.0
  B  B25  1  0.50000000  0.01928842  0.78647123  1.0
  B  B26  1  0.50000000  0.48071158  0.28647123  1.0
  B  B27  1  0.50000000  0.51928842  0.71352877  1.0
  B  B28  1  0.50000000  0.60049547  0.02698295  1.0
  B  B29  1  0.50000000  0.39950453  0.97301705  1.0
  B  B30  1  0.50000000  0.10049547  0.47301705  1.0
  B  B31  1  0.50000000  0.89950453  0.52698295  1.0
  Ru  Ru32  1  0.00000000  0.64397694  0.31897172  1.0
  Ru  Ru33  1  0.00000000  0.35602306  0.68102828  1.0
  Ru  Ru34  1  0.00000000  0.14397694  0.18102828  1.0
  Ru  Ru35  1  0.00000000  0.85602306  0.81897172  1.0

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