Tb6YbS8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296638 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tb6YbS8

MP-ID

mp-3296638

Elements

Sites

Density

6.7745

g/cm³

Volume

339.02

Å³

Cell a

7.8246

Cell b

7.8566

Cell c

7.8246

α Angle

120.14

β Angle

89.90

γ Angle

120.14

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
13.83	6.4043	8.5	(1,-1,0)
13.89	6.3767	11.6	(1,0,0)
16.01	5.5374	8.3	(1,-1,1)
16.03	5.5281	3.0	(1,0,-1)
22.64	3.9283	1.3	(1,-2,1)
22.73	3.9122	7.4	(2,-1,0)
22.78	3.9029	1.3	(1,0,1)
26.65	3.3446	4.9	(2,-2,1)
26.72	3.3366	1.9	(2,-1,-1)
26.75	3.3328	3.5	(2,-1,1)
26.75	3.3326	2.5	(2,0,-1)
27.86	3.2022	54.1	(2,-2,0)
27.98	3.1883	53.6	(2,0,0)
32.33	2.7687	100.0	(2,-2,2)
32.39	2.7641	49.8	(2,0,-2)
35.32	2.5413	2.3	(3,-2,0)
35.39	2.5361	1.7	(3,-1,0)
35.44	2.5327	1.1	(2,0,1)
36.18	2.4829	1.1	(2,-3,2)
36.29	2.4756	1.6	(3,-2,1)
36.33	2.4731	2.2	(3,-1,-1)
36.37	2.4700	1.1	(2,-1,2)
39.80	2.2649	1.7	(3,-3,1)
39.98	2.2551	1.7	(3,-1,1)

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Energy Properties

Formation Energy/atom

-2.32698

eV/atom

Energy/atom

-21.53767

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5377

eV/atom

Volume/atom

22.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

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 · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8823

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3355

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.296%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7384

smaller = more stable mixing

VEC

7.733

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8031

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.493

Family

S-rich Multi-Component

Matrix Element

S · 0.533

Related Tasks

Related computation task IDs (1)

aaahforu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296638

Reference Citation

The crystal structure and related material properties of Tb6YbS8 were obtained from the Materials Project database (MP-ID: mp-3296638, 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_Tb6YbS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.82457376
_cell_length_b   7.85661451
_cell_length_c   7.82457376
_cell_angle_alpha   120.13555060
_cell_angle_beta   89.90235455
_cell_angle_gamma   120.13555060
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb6YbS8
_chemical_formula_sum   'Tb6 Yb1 S8'
_cell_volume   339.02134380
_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
  Tb  Tb0  1  0.24999923  0.00000001  0.25000034  1.0
  Tb  Tb1  1  0.24999923  0.49999857  0.25000034  1.0
  Tb  Tb2  1  0.75000001  0.00000000  0.25000099  1.0
  Tb  Tb3  1  0.25000147  0.50000100  0.75000153  1.0
  Tb  Tb4  1  0.74999966  0.99999999  0.75000077  1.0
  Tb  Tb5  1  0.74999966  0.50000043  0.75000077  1.0
  Yb  Yb6  1  0.25000142  0.00000000  0.74999958  1.0
  S  S7  1  0.00102422  0.00000000  0.99897578  1.0
  S  S8  1  0.49897568  0.00000000  0.50102432  1.0
  S  S9  1  0.00136173  0.00320118  0.50136278  1.0
  S  S10  1  0.00136173  0.49952433  0.50136278  1.0
  S  S11  1  0.50027053  0.50000100  0.49973247  1.0
  S  S12  1  0.99973198  0.50000100  0.00027002  1.0
  S  S13  1  0.49863822  0.50047767  0.99863827  1.0
  S  S14  1  0.49863822  0.99679782  0.99863827  1.0

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