Tb6CeS8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292052 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tb6CeS8

MP-ID

mp-3292052

Elements

Sites

Density

6.4977

g/cm³

Volume

345.05

Å³

Cell a

7.8404

Cell b

7.8727

Cell c

7.9065

α Angle

120.14

β Angle

90.00

γ Angle

119.86

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
13.74	6.4462	13.9	(0,1,-1)
13.81	6.4102	7.6	(1,-1,0)
15.92	5.5672	5.9	(1,0,-1)
15.92	5.5663	4.6	(0,1,0)
22.49	3.9532	2.1	(0,1,-2)
22.59	3.9363	2.6	(1,-2,1)
22.59	3.9363	2.6	(1,1,-1)
22.68	3.9202	2.0	(2,-1,0)
26.49	3.3648	2.7	(1,0,-2)
26.53	3.3593	2.7	(0,2,-1)
26.58	3.3542	1.8	(1,-2,0)
26.61	3.3495	2.6	(2,-2,1)
26.61	3.3495	2.6	(2,0,-1)
27.68	3.2231	26.4	(0,2,-2)
27.68	3.2231	26.4	(0,0,2)
27.84	3.2051	26.0	(2,-2,0)
27.84	3.2051	26.0	(2,0,0)
32.16	2.7836	100.0	(2,0,-2)
32.16	2.7832	50.0	(0,2,0)
34.99	2.5646	1.2	(0,2,-3)
35.09	2.5576	1.9	(1,-3,2)
35.18	2.5508	2.3	(2,-3,1)
36.08	2.4897	2.5	(2,-3,2)
36.08	2.4894	1.6	(1,-3,1)

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Energy Properties

Formation Energy/atom

-2.33690

eV/atom

Energy/atom

-21.16834

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1683

eV/atom

Volume/atom

23.00

Å³

c/a Ratio

1.0084

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9528

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002760

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

0.4174

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.744%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7369

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.344

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8031

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.504

Family

S-rich Multi-Component

Matrix Element

S · 0.533

Related Tasks

Related computation task IDs (1)

aaahfhxk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292052

Reference Citation

The crystal structure and related material properties of Tb6CeS8 were obtained from the Materials Project database (MP-ID: mp-3292052, 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_Tb6CeS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84039999
_cell_length_b   7.87272242
_cell_length_c   7.90644830
_cell_angle_alpha   120.14181569
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.86428822
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb6CeS8
_chemical_formula_sum   'Tb6 Ce1 S8'
_cell_volume   345.05392833
_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  0.25000222  0.00002071  0.25001078  1.0
  Tb  Tb1  1  0.75001848  0.00002071  0.25001178  1.0
  Tb  Tb2  1  0.24997175  0.49994250  0.74997275  1.0
  Tb  Tb3  1  0.25000322  0.00002071  0.75000993  1.0
  Tb  Tb4  1  0.75001848  0.00002071  0.75000993  1.0
  Tb  Tb5  1  0.75000409  0.50000818  0.75000409  1.0
  Ce  Ce6  1  0.25000350  0.50000599  0.25000350  1.0
  S  S7  1  0.99561221  0.99122441  0.99561221  1.0
  S  S8  1  0.50439092  0.00878184  0.50439092  1.0
  S  S9  1  0.00079432  0.00158964  0.50079632  1.0
  S  S10  1  0.99692423  0.50001531  0.50580361  1.0
  S  S11  1  0.50309108  0.50001531  0.50580361  1.0
  S  S12  1  0.99692623  0.50001531  0.99421271  1.0
  S  S13  1  0.50308908  0.50001531  0.99421271  1.0
  S  S14  1  0.49915317  0.99830734  0.99915417  1.0

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