TaReSe4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1173117 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

TaReSe4

MP-ID

mp-1173117

Elements

Sites

Density

2.3397

g/cm³

Volume

484.74

Å³

Cell a

8.5727

Cell b

8.5727

Cell c

7.6162

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

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
11.92	7.4242	86.9	(1,0,-1,0)
16.68	5.3163	33.9	(1,0,-1,1)
20.72	4.2864	100.0	(2,-1,-1,0)
23.97	3.7121	17.6	(2,0,-2,0)
26.72	3.3369	7.5	(2,0,-2,1)
26.72	3.3369	3.8	(2,-2,0,1)
31.42	2.8469	1.9	(2,-1,-1,2)
31.89	2.8061	16.9	(3,-1,-2,0)
34.05	2.6331	12.2	(3,-1,-2,1)
36.30	2.4747	23.9	(3,0,-3,0)
37.44	2.4022	28.0	(1,0,-1,3)
42.16	2.1432	15.7	(4,-2,-2,0)
43.17	2.0955	12.5	(2,0,-2,3)
43.17	2.0955	6.3	(2,-2,0,3)
43.97	2.0591	7.0	(4,-1,-3,0)
45.64	1.9877	2.8	(3,1,-4,1)
45.64	1.9877	2.8	(4,-1,-3,1)
47.77	1.9040	1.5	(0,0,0,4)
48.35	1.8826	27.0	(3,-1,-2,3)
49.08	1.8561	2.5	(4,0,-4,0)
49.42	1.8444	2.2	(1,0,-1,4)
50.62	1.8033	2.0	(4,0,-4,1)
52.60	1.7401	6.8	(2,-1,-1,4)
53.82	1.7032	3.8	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

1.41961

eV/atom

Energy/atom

-24.95517

eV/atom

Energy above Hull

2.1406

eV/atom

Uncorrected Energy

-4.8494

eV/atom

Volume/atom

80.79

Å³

c/a Ratio

0.8884

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9919

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

94.3992

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.304%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4170

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.111

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.426

Family

Se-rich Multi-Component

Matrix Element

Se · 0.667

Related Tasks

Related computation task IDs (1)

aaadztli

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1173117

Reference Citation

The crystal structure and related material properties of TaReSe4 were obtained from the Materials Project database (MP-ID: mp-1173117, 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_TaReSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57272500
_cell_length_b   8.57272507
_cell_length_c   7.61616000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999587
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaReSe4
_chemical_formula_sum   'Ta1 Re1 Se4'
_cell_volume   484.73513230
_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
  Ta  Ta0  1  0.33333300  0.66666700  0.25000000  1.0
  Re  Re1  1  0.66666700  0.33333300  0.75000000  1.0
  Se  Se2  1  0.33333300  0.66666700  0.93949500  1.0
  Se  Se3  1  0.33333300  0.66666700  0.56050500  1.0
  Se  Se4  1  0.66666700  0.33333300  0.04581100  1.0
  Se  Se5  1  0.66666700  0.33333300  0.45418900  1.0

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