Tb3Ho2Bi3S

High-Entropy Materials HEA

MP-ID: mp-3295892 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Tb3Ho2Bi3S

MP-ID

mp-3295892

Elements

Sites

Density

10.2377

g/cm³

Volume

475.45

Å³

Cell a

9.1416

Cell b

9.1416

Cell c

6.5695

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

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
11.18	7.9169	6.5	(1,0,-1,0)
19.42	4.5708	1.1	(2,-1,-1,0)
23.71	3.7520	6.0	(2,-1,-1,1)
27.15	3.2847	21.4	(0,0,0,2)
29.44	3.0340	5.5	(1,0,-1,2)
29.86	2.9923	19.5	(3,-1,-2,0)
32.89	2.7231	100.0	(3,-1,-2,1)
33.60	2.6674	28.8	(1,-2,1,2)
33.60	2.6674	57.6	(2,-1,-1,2)
33.97	2.6390	51.3	(3,0,-3,0)
35.51	2.5278	6.7	(2,-2,0,2)
35.51	2.5278	3.3	(2,0,-2,2)
41.11	2.1957	3.1	(4,-3,-1,0)
41.11	2.1957	1.6	(4,-1,-3,0)
41.85	2.1585	7.1	(4,-2,-2,1)
43.45	2.0825	24.2	(4,-1,-3,1)
44.02	2.0573	1.7	(3,0,-3,2)
45.85	1.9792	1.1	(4,0,-4,0)
45.95	1.9749	1.2	(2,-1,-1,3)
48.53	1.8760	5.7	(2,-4,2,2)
48.53	1.8760	11.3	(4,-2,-2,2)
51.73	1.7672	28.4	(3,-1,-2,3)
52.26	1.7506	8.7	(5,-2,-3,1)
53.01	1.7276	3.7	(5,-4,-1,0)

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Energy Properties

Formation Energy/atom

-1.23612

eV/atom

Energy/atom

-39.34533

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.3453

eV/atom

Volume/atom

26.41

Å³

c/a Ratio

0.7186

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0163

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

1.9438

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.552%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5285

smaller = more stable mixing

VEC

7.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.464

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnpc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295892

Reference Citation

The crystal structure and related material properties of Tb3Ho2Bi3S were obtained from the Materials Project database (MP-ID: mp-3295892, 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_Tb3Ho2Bi3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.14160833
_cell_length_b   9.14160939
_cell_length_c   6.56947297
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000324
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Ho2Bi3S
_chemical_formula_sum   'Tb6 Ho4 Bi6 S2'
_cell_volume   475.45171501
_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  0.75123793  0.75123793  0.25000000  1.0
  Tb  Tb1  1  0.24876207  1.00000000  0.25000000  1.0
  Tb  Tb2  1  0.00000000  0.24876207  0.25000000  1.0
  Tb  Tb3  1  0.24876207  0.24876207  0.75000000  1.0
  Tb  Tb4  1  0.75123793  0.00000000  0.75000000  1.0
  Tb  Tb5  1  0.00000000  0.75123793  0.75000000  1.0
  Ho  Ho6  1  0.66666700  0.33333300  0.50000000  1.0
  Ho  Ho7  1  0.33333300  0.66666700  0.50000000  1.0
  Ho  Ho8  1  0.33333300  0.66666700  0.00000000  1.0
  Ho  Ho9  1  0.66666700  0.33333300  0.00000000  1.0
  Bi  Bi10  1  0.39614079  0.39614079  0.25000000  1.0
  Bi  Bi11  1  0.60385921  0.00000000  0.25000000  1.0
  Bi  Bi12  1  1.00000000  0.60385921  0.25000000  1.0
  Bi  Bi13  1  0.60385921  0.60385921  0.75000000  1.0
  Bi  Bi14  1  0.39614079  1.00000000  0.75000000  1.0
  Bi  Bi15  1  0.00000000  0.39614079  0.75000000  1.0
  S  S16  1  0.00000000  0.00000000  0.50000000  1.0
  S  S17  1  0.00000000  0.00000000  0.00000000  1.0

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