Tb3YBS3

High-Entropy Materials HEA

MP-ID: mp-3251647 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tb3YBS3

MP-ID

mp-3251647

Elements

Sites

Density

6.6628

g/cm³

Volume

167.65

Å³

Cell a

6.7626

Cell b

6.7626

Cell c

6.7626

α Angle

131.94

β Angle

131.96

γ Angle

70.31

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
16.03	5.5292	4.5	(1,1,-1)
17.99	4.9300	3.4	(0,1,0)
18.00	4.9283	4.7	(1,0,0)
28.03	3.1835	100.0	(1,1,0)
28.03	3.1835	33.3	(0,2,-1)
29.15	3.0633	10.4	(1,2,-1)
32.38	2.7646	48.4	(2,2,-2)
32.51	2.7538	51.7	(1,-1,-1)
32.53	2.7526	51.6	(1,-1,1)
36.45	2.4650	1.2	(0,2,0)
36.46	2.4642	1.2	(2,0,0)
37.41	2.4040	1.7	(0,1,1)
37.42	2.4034	1.1	(1,0,1)
44.13	2.0523	3.7	(3,2,-2)
44.24	2.0475	6.8	(2,1,0)
46.55	1.9510	34.4	(1,3,-1)
46.56	1.9506	34.4	(3,1,-1)
46.66	1.9468	36.9	(0,0,2)
49.65	1.8363	1.0	(1,1,1)
55.13	1.6659	17.1	(3,3,-2)
55.30	1.6612	21.2	(0,2,1)
55.32	1.6606	21.2	(2,0,1)
55.87	1.6456	1.9	(2,3,-1)
55.87	1.6456	1.9	(4,1,-3)

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Energy Properties

Formation Energy/atom

-1.86566

eV/atom

Energy/atom

-20.04583

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.0458

eV/atom

Volume/atom

20.96

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.375

Element Family

Lanthanide

Solute Fraction

0.625

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2555

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4381

J/mol·K

Ω Parameter

0.5469

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.889%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6790

smaller = more stable mixing

VEC

6.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.335

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdadj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251647

Reference Citation

The crystal structure and related material properties of Tb3YBS3 were obtained from the Materials Project database (MP-ID: mp-3251647, 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_Tb3YBS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76255455
_cell_length_b   6.76255445
_cell_length_c   6.76255463
_cell_angle_alpha   131.93948486
_cell_angle_beta   131.96211877
_cell_angle_gamma   70.30673979
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3YBS3
_chemical_formula_sum   'Tb3 Y1 B1 S3'
_cell_volume   167.65024676
_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  0.23398823  0.23398823  0.00000000  1.0
  Tb  Tb1  1  0.76601177  0.76601177  1.00000000  1.0
  Tb  Tb2  1  0.00000000  0.50000000  0.50000000  1.0
  Y  Y3  1  0.50000000  0.00000000  0.50000000  1.0
  B  B4  1  0.00000000  0.00000000  0.00000000  1.0
  S  S5  1  0.74971792  0.24971792  0.50000000  1.0
  S  S6  1  0.25028208  0.75028208  0.50000000  1.0
  S  S7  1  0.50000000  0.50000000  0.00000000  1.0

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