TaNb2RhS10

High-Entropy Materials HEA

MP-ID: mp-3294500 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

TaNb2RhS10

MP-ID

mp-3294500

Elements

Sites

Density

4.5331

g/cm³

Volume

289.50

Å³

Cell a

3.3973

Cell b

9.3064

Cell c

9.8998

α Angle

67.66

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
9.66	9.1566	5.2	(0,0,1)
10.28	8.6078	100.0	(0,1,0)
11.11	7.9612	1.3	(0,1,1)
16.60	5.3400	57.5	(0,1,-1)
18.16	4.8846	11.7	(0,1,2)
19.16	4.6314	5.8	(0,2,1)
19.39	4.5783	1.7	(0,0,2)
26.01	3.4259	8.3	(0,2,-1)
27.03	3.2987	6.8	(0,1,3)
28.01	3.1852	1.2	(1,0,1)
28.57	3.1247	6.0	(1,1,1)
28.71	3.1091	8.4	(0,2,3)
29.81	2.9974	1.1	(0,3,2)
31.20	2.8664	1.0	(1,1,-1)
32.09	2.7891	7.0	(1,1,2)
32.69	2.7393	54.9	(1,2,1)
32.83	2.7282	7.0	(1,0,2)
34.72	2.5839	3.4	(0,1,-3)
36.58	2.4563	14.7	(0,1,4)
36.74	2.4460	3.3	(1,1,-2)
36.80	2.4423	1.5	(0,2,4)
37.27	2.4123	1.3	(1,2,-1)
38.89	2.3157	5.6	(0,4,2)
39.28	2.2936	4.4	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.89823

eV/atom

Energy/atom

-15.36513

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.3651

eV/atom

Volume/atom

20.68

Å³

c/a Ratio

2.9140

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0041

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

S · 0.714

Element Family

Metalloid-Nonmetal

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8953

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4438

J/mol·K

Ω Parameter

0.4029

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.977%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4123

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.675

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6458

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflno

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294500

Reference Citation

The crystal structure and related material properties of TaNb2RhS10 were obtained from the Materials Project database (MP-ID: mp-3294500, 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_TaNb2RhS10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39732229
_cell_length_b   9.30638357
_cell_length_c   9.89978142
_cell_angle_alpha   67.65834312
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2RhS10
_chemical_formula_sum   'Ta1 Nb2 Rh1 S10'
_cell_volume   289.50352413
_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  0.50000000  0.44804051  0.90957837  1.0
  Nb  Nb1  1  0.00000000  0.29068711  0.62758468  1.0
  Nb  Nb2  1  0.50000000  0.71001055  0.36612955  1.0
  Rh  Rh3  1  0.00000000  0.55143506  0.10950705  1.0
  S  S4  1  0.50000000  0.07188270  0.73311197  1.0
  S  S5  1  0.00000000  0.93044680  0.25982767  1.0
  S  S6  1  0.50000000  0.49222299  0.62970716  1.0
  S  S7  1  0.00000000  0.51146927  0.36226707  1.0
  S  S8  1  0.50000000  0.16685275  0.51231656  1.0
  S  S9  1  0.00000000  0.83559839  0.48036946  1.0
  S  S10  1  0.00000000  0.25596861  0.90206003  1.0
  S  S11  1  0.50000000  0.73263117  0.09705262  1.0
  S  S12  1  0.00000000  0.65133143  0.84833541  1.0
  S  S13  1  0.50000000  0.35142265  0.16215140  1.0

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