Tb5SnBi2S

High-Entropy Materials HEA

MP-ID: mp-3292631 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tb5SnBi2S

MP-ID

mp-3292631

Elements

Sites

Density

9.4460

g/cm³

Volume

479.34

Å³

Cell a

9.1275

Cell b

9.1275

Cell c

6.6508

α Angle

90.00

β Angle

90.00

γ Angle

120.11

Space Group

Amm2

Point Group

mm2

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
11.21	7.8962	7.0	(1,0,-1,0)
13.31	6.6508	2.2	(0,0,0,1)
17.42	5.0902	1.4	(1,-1,0,1)
19.45	4.5637	2.1	(2,-1,-1,0)
23.64	3.7630	1.3	(1,-2,1,1)
23.64	3.7630	1.3	(2,-1,-1,1)
23.67	3.7589	3.0	(1,1,-2,1)
26.25	3.3950	2.0	(2,0,-2,1)
26.81	3.3254	33.2	(0,0,0,2)
29.13	3.0654	7.1	(1,-1,0,2)
29.14	3.0647	6.4	(1,0,-1,2)
29.90	2.9886	16.1	(3,-2,-1,0)
29.92	2.9865	10.5	(3,-1,-2,0)
29.95	2.9832	9.7	(2,1,-3,0)
32.86	2.7260	45.9	(3,-2,-1,1)
32.87	2.7245	61.0	(3,-1,-2,1)
32.91	2.7219	60.6	(2,1,-3,1)
33.34	2.6876	100.0	(2,-1,-1,2)
33.36	2.6861	43.4	(1,1,-2,2)
34.01	2.6363	28.5	(3,-3,0,0)
34.06	2.6321	50.8	(3,0,-3,0)
35.26	2.5451	4.6	(2,-2,0,2)
35.29	2.5434	4.3	(0,2,-2,2)
35.29	2.5434	4.3	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-1.26802

eV/atom

Energy/atom

-35.25879

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.2588

eV/atom

Volume/atom

26.63

Å³

c/a Ratio

0.7287

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0660

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

1.6585

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.805%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5458

smaller = more stable mixing

VEC

7.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.482

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfitr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292631

Reference Citation

The crystal structure and related material properties of Tb5SnBi2S were obtained from the Materials Project database (MP-ID: mp-3292631, 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_Tb5SnBi2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.12746503
_cell_length_b   9.12746585
_cell_length_c   6.65077427
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.10500255
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5SnBi2S
_chemical_formula_sum   'Tb10 Sn2 Bi4 S2'
_cell_volume   479.33897721
_cell_formula_units_Z   2
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  0.66789466  0.33061069  0.00356213  1.0
  Tb  Tb1  1  0.33061069  0.66789466  0.00356213  1.0
  Tb  Tb2  1  0.33061069  0.66789466  0.49643787  1.0
  Tb  Tb3  1  0.66789466  0.33061069  0.49643787  1.0
  Tb  Tb4  1  0.75474780  0.75474780  0.75000000  1.0
  Tb  Tb5  1  0.24590259  0.00006288  0.75000000  1.0
  Tb  Tb6  1  0.00006288  0.24590259  0.75000000  1.0
  Tb  Tb7  1  0.24327849  0.24327849  0.25000000  1.0
  Tb  Tb8  1  0.75561697  0.00574957  0.25000000  1.0
  Tb  Tb9  1  0.00574957  0.75561697  0.25000000  1.0
  Sn  Sn10  1  0.39625751  0.00076620  0.25000000  1.0
  Sn  Sn11  1  0.00076620  0.39625751  0.25000000  1.0
  Bi  Bi12  1  0.39594988  0.39594988  0.75000000  1.0
  Bi  Bi13  1  0.60294628  0.99914477  0.75000000  1.0
  Bi  Bi14  1  0.99914477  0.60294628  0.75000000  1.0
  Bi  Bi15  1  0.60595630  0.60595630  0.25000000  1.0
  S  S16  1  0.99830453  0.99830453  0.99933501  1.0
  S  S17  1  0.99830453  0.99830453  0.50066499  1.0

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