NaHo(TaS2)6

High-Entropy Materials HEA

MP-ID: mp-3296457 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

NaHo(TaS2)6

MP-ID

mp-3296457

Elements

Sites

Density

6.6840

g/cm³

Volume

412.00

Å³

Cell a

5.7997

Cell b

5.7997

Cell c

14.1434

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
6.25	14.1434	21.4	(0,0,0,1)
12.52	7.0717	100.0	(0,0,0,2)
17.66	5.0227	5.2	(1,0,-1,0)
18.75	4.7331	5.0	(1,0,-1,1)
21.70	4.0949	6.7	(1,0,-1,2)
25.19	3.5359	16.0	(0,0,0,4)
25.92	3.4374	2.4	(1,0,-1,3)
30.83	2.8999	43.9	(2,-1,-1,0)
30.93	2.8913	2.9	(1,0,-1,4)
31.49	2.8408	8.0	(2,-1,-1,1)
31.63	2.8287	1.1	(0,0,0,5)
33.40	2.6830	45.1	(2,-1,-1,2)
38.02	2.3666	1.0	(2,-2,0,2)
38.18	2.3572	3.0	(0,0,0,6)
40.22	2.2422	76.9	(2,-1,-1,4)
42.36	2.1339	1.2	(1,0,-1,6)
44.76	2.0249	5.9	(2,-1,-1,5)
44.76	2.0249	3.0	(1,1,-2,5)
49.85	1.8291	12.0	(2,-1,-1,6)
49.85	1.8291	6.0	(1,1,-2,6)
51.71	1.7679	6.2	(0,0,0,8)
54.83	1.6742	6.9	(3,-3,0,0)
54.83	1.6742	13.9	(3,0,-3,0)
56.48	1.6292	4.3	(3,-3,0,2)

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Energy Properties

Formation Energy/atom

-1.43234

eV/atom

Energy/atom

-22.65259

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6526

eV/atom

Volume/atom

20.60

Å³

c/a Ratio

2.4387

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0104

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

0.2658

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.880%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5937

smaller = more stable mixing

VEC

5.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.097

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfokv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296457

Reference Citation

The crystal structure and related material properties of NaHo(TaS2)6 were obtained from the Materials Project database (MP-ID: mp-3296457, 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_NaHo(TaS2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79970054
_cell_length_b   5.79970104
_cell_length_c   14.14343475
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001419
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHo(TaS2)6
_chemical_formula_sum   'Na1 Ho1 Ta6 S12'
_cell_volume   411.99945135
_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
  Na  Na0  1  0.00000000  0.00000000  0.50000000  1.0
  Ho  Ho1  1  0.00000000  0.00000000  0.00000000  1.0
  Ta  Ta2  1  0.33333300  0.66666700  0.24160931  1.0
  Ta  Ta3  1  0.66666700  0.33333300  0.75839069  1.0
  Ta  Ta4  1  0.66666700  0.33333300  0.24160931  1.0
  Ta  Ta5  1  0.33333300  0.66666700  0.75839069  1.0
  Ta  Ta6  1  0.00000000  0.00000000  0.24156417  1.0
  Ta  Ta7  1  0.00000000  0.00000000  0.75843583  1.0
  S  S8  1  0.33687156  1.00000000  0.13058118  1.0
  S  S9  1  1.00000000  0.33687156  0.13058118  1.0
  S  S10  1  0.66312844  0.66312844  0.13058118  1.0
  S  S11  1  0.33512916  0.33512916  0.64965483  1.0
  S  S12  1  0.66487084  0.66487084  0.35034517  1.0
  S  S13  1  0.66487084  0.00000000  0.64965483  1.0
  S  S14  1  0.00000000  0.66487084  0.64965483  1.0
  S  S15  1  0.00000000  0.66312844  0.86941882  1.0
  S  S16  1  0.33687156  0.33687156  0.86941882  1.0
  S  S17  1  1.00000000  0.33512916  0.35034517  1.0
  S  S18  1  0.33512916  1.00000000  0.35034517  1.0
  S  S19  1  0.66312844  0.00000000  0.86941882  1.0

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