Ta2TcB2Ru

High-Entropy Materials HEA

MP-ID: mp-3292187 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Ta2TcB2Ru

MP-ID

mp-3292187

Elements

Sites

Density

13.1888

g/cm³

Volume

440.11

Å³

Cell a

3.1349

Cell b

9.0187

Cell c

15.5667

α Angle

90.13

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

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
11.33	7.8112	1.1	(0,1,-1)
19.72	4.5019	5.1	(0,1,-3)
19.76	4.4933	3.7	(0,1,3)
20.49	4.3339	5.8	(0,2,-1)
20.52	4.3287	5.5	(0,2,1)
22.85	3.8917	2.8	(0,0,4)
24.90	3.5761	12.8	(0,1,-4)
24.94	3.5703	12.1	(0,1,4)
28.47	3.1349	31.1	(1,0,0)
30.27	2.9529	26.7	(0,3,-1)
30.29	2.9505	28.6	(0,3,1)
30.30	2.9495	35.2	(0,2,-4)
30.35	2.9449	12.7	(0,1,-5)
30.37	2.9430	29.6	(0,2,4)
30.39	2.9409	15.1	(0,1,5)
30.73	2.9093	15.4	(1,1,-1)
30.74	2.9085	15.2	(1,1,1)
30.75	2.9079	28.9	(1,0,2)
31.89	2.8064	10.4	(0,3,-2)
31.94	2.8022	11.8	(0,3,2)
32.34	2.7682	22.0	(1,1,-2)
32.36	2.7669	21.1	(1,1,2)
34.57	2.5945	2.3	(0,0,6)
34.86	2.5740	17.8	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.70768

eV/atom

Energy/atom

-27.91861

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.9186

eV/atom

Volume/atom

12.23

Å³

c/a Ratio

4.9657

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0067

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

Ta · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

1.4669

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.555%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2712

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.492

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahficp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292187

Reference Citation

The crystal structure and related material properties of Ta2TcB2Ru were obtained from the Materials Project database (MP-ID: mp-3292187, 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_Ta2TcB2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13486040
_cell_length_b   9.01868898
_cell_length_c   15.56671149
_cell_angle_alpha   90.12763391
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TcB2Ru
_chemical_formula_sum   'Ta12 Tc6 B12 Ru6'
_cell_volume   440.10612690
_cell_formula_units_Z   6
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
  Ta  Ta0  1  0.00000000  0.80129859  0.49429271  1.0
  Ta  Ta1  1  0.00000000  0.19870141  0.50570729  1.0
  Ta  Ta2  1  0.00000000  0.30452105  0.00660739  1.0
  Ta  Ta3  1  0.00000000  0.69547895  0.99339261  1.0
  Ta  Ta4  1  0.00000000  0.51399916  0.59507132  1.0
  Ta  Ta5  1  0.00000000  0.48600084  0.40492868  1.0
  Ta  Ta6  1  0.00000000  0.01512597  0.90515737  1.0
  Ta  Ta7  1  0.00000000  0.98487403  0.09484263  1.0
  Ta  Ta8  1  0.00000000  0.68149741  0.20525217  1.0
  Ta  Ta9  1  0.00000000  0.31850259  0.79474783  1.0
  Ta  Ta10  1  0.00000000  0.18372043  0.29242752  1.0
  Ta  Ta11  1  0.00000000  0.81627957  0.70757248  1.0
  Tc  Tc12  1  0.50000000  0.71969318  0.35853384  1.0
  Tc  Tc13  1  0.50000000  0.28030682  0.64146616  1.0
  Tc  Tc14  1  0.50000000  0.21741221  0.14367916  1.0
  Tc  Tc15  1  0.50000000  0.78258779  0.85632084  1.0
  Tc  Tc16  1  0.50000000  0.51993710  0.09662771  1.0
  Tc  Tc17  1  0.50000000  0.48006290  0.90337229  1.0
  B  B18  1  0.50000000  0.60560919  0.49622327  1.0
  B  B19  1  0.50000000  0.39439081  0.50377673  1.0
  B  B20  1  0.50000000  0.10503189  0.00440544  1.0
  B  B21  1  0.50000000  0.89496811  0.99559456  1.0
  B  B22  1  0.00000000  0.61074410  0.83433382  1.0
  B  B23  1  0.00000000  0.38925590  0.16566618  1.0
  B  B24  1  0.00000000  0.11222708  0.66734302  1.0
  B  B25  1  0.00000000  0.88777292  0.33265698  1.0
  B  B26  1  0.50000000  0.71480941  0.60070529  1.0
  B  B27  1  0.50000000  0.28519059  0.39929471  1.0
  B  B28  1  0.50000000  0.21515196  0.89954594  1.0
  B  B29  1  0.50000000  0.78484804  0.10045406  1.0
  Ru  Ru30  1  0.50000000  0.01942427  0.40467982  1.0
  Ru  Ru31  1  0.50000000  0.98057573  0.59532018  1.0
  Ru  Ru32  1  0.50000000  0.56775917  0.73152124  1.0
  Ru  Ru33  1  0.50000000  0.43224083  0.26847876  1.0
  Ru  Ru34  1  0.50000000  0.06704469  0.76592298  1.0
  Ru  Ru35  1  0.50000000  0.93295531  0.23407702  1.0

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