TaReSi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079158 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TaReSi

MP-ID

mp-1079158

Elements

Sites

Density

15.0525

g/cm³

Volume

130.80

Å³

Cell a

3.2554

Cell b

6.8116

Cell c

6.8115

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
15.02	5.8990	1.8	(0,1,-1,-1)
26.17	3.4058	13.9	(0,2,-2,-1)
26.17	3.4058	27.8	(0,1,-1,-2)
31.39	2.8502	12.6	(1,1,-2,-1)
31.39	2.8502	6.3	(1,0,-1,1)
38.25	2.3533	50.0	(1,2,-3,-1)
38.25	2.3533	100.0	(1,1,-2,-2)
40.46	2.2296	26.1	(0,3,-3,-2)
40.46	2.2296	13.1	(0,2,-2,-3)
40.46	2.2296	13.1	(0,2,-2,1)
40.46	2.2296	26.1	(0,1,-1,-3)
41.31	2.1858	37.6	(1,2,-3,-2)
41.31	2.1858	18.8	(1,0,-1,2)
46.17	1.9663	9.8	(0,3,-3,-3)
46.17	1.9663	9.8	(0,3,-3,0)
46.17	1.9663	9.8	(0,0,0,3)
49.55	1.8395	3.4	(1,3,-4,-2)
49.55	1.8395	1.7	(1,2,-3,-3)
49.55	1.8395	1.7	(1,2,-3,1)
49.55	1.8395	3.4	(1,1,-2,-3)
56.22	1.6361	5.1	(0,4,-4,-3)
56.22	1.6361	2.6	(0,3,-3,-4)
56.22	1.6361	2.6	(0,3,-3,1)
56.22	1.6361	2.6	(0,1,-1,-4)

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Energy Properties

Formation Energy/atom

-0.45363

eV/atom

Energy/atom

-10.36708

eV/atom

Energy above Hull

0.0199

eV/atom

Uncorrected Energy

-10.3908

eV/atom

Volume/atom

14.53

Å³

c/a Ratio

2.0924

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

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

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.1338

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.090%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1886

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.654

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.416

Family

Ta-rich Multi-Component

Matrix Element

Ta · 0.333

Related Tasks

Related computation task IDs (6)

aaadiuot aaadmqsj aaadreqb aaaefiuz aaaeunox aaafwxnz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079158

Reference Citation

The crystal structure and related material properties of TaReSi were obtained from the Materials Project database (MP-ID: mp-1079158, 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_TaReSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25537017
_cell_length_b   6.81158945
_cell_length_c   6.81153715
_cell_angle_alpha   120.00026322
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaReSi
_chemical_formula_sum   'Ta3 Re3 Si3'
_cell_volume   130.80473133
_cell_formula_units_Z   3
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  0.50000000  0.59959101  0.00000000  1.0
  Ta  Ta1  1  0.50000000  0.40040045  0.40043873  1.0
  Ta  Ta2  1  0.50000000  0.99996072  0.59956127  1.0
  Re  Re3  1  -0.00000000  0.26116571  0.00000000  1.0
  Re  Re4  1  -0.00000000  0.73883666  0.73885339  1.0
  Re  Re5  1  0.00000000  0.99998327  0.26114661  1.0
  Si  Si6  1  -0.00000000  0.33331501  0.66667703  1.0
  Si  Si7  1  -0.00000000  0.66663698  0.33332297  1.0
  Si  Si8  1  0.50000000  0.00001119  1.00000000  1.0

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