Tb3Th2Sn3Hg

High-Entropy Materials HEA

MP-ID: mp-3294590 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Tb3Th2Sn3Hg

MP-ID

mp-3294590

Elements

Sites

Density

9.8900

g/cm³

Volume

502.89

Å³

Cell a

9.4453

Cell b

9.4453

Cell c

6.5089

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

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
18.79	4.7227	12.6	(2,-1,-1,0)
23.27	3.8225	1.4	(2,-1,-1,1)
28.88	3.0917	1.4	(3,-1,-2,0)
32.05	2.7927	21.7	(3,-1,-2,1)
32.85	2.7266	84.0	(3,0,-3,0)
33.44	2.6798	100.0	(2,-1,-1,2)
38.11	2.3613	2.3	(4,-2,-2,0)
38.11	2.3613	1.2	(2,-4,2,0)
42.18	2.1423	3.8	(4,-1,-3,1)
42.18	2.1423	1.9	(3,-4,1,1)
44.29	2.0450	1.0	(4,0,-4,0)
47.58	1.9112	33.5	(4,-2,-2,2)
50.62	1.8032	6.0	(5,-2,-3,1)
51.17	1.7850	3.8	(5,-1,-4,0)
51.17	1.7850	1.9	(4,-5,1,0)
51.45	1.7760	5.8	(3,-1,-2,3)
52.88	1.7315	1.8	(4,0,-4,2)
56.56	1.6272	7.9	(0,0,0,4)
58.64	1.5742	9.9	(6,-3,-3,0)
58.90	1.5680	1.5	(4,-1,-3,3)
59.02	1.5651	23.1	(5,-1,-4,2)
59.02	1.5651	4.6	(4,-5,1,2)
60.15	1.5385	1.3	(2,-1,-1,4)
61.67	1.5040	4.1	(6,-2,-4,1)

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Energy Properties

Formation Energy/atom

-0.72790

eV/atom

Energy/atom

-41.19859

eV/atom

Energy above Hull

0.0003

eV/atom

Uncorrected Energy

-41.1986

eV/atom

Volume/atom

27.94

Å³

c/a Ratio

0.6891

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2439

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000480

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

7.6043

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.887%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3995

smaller = more stable mixing

VEC

6.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.730

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflra

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294590

Reference Citation

The crystal structure and related material properties of Tb3Th2Sn3Hg were obtained from the Materials Project database (MP-ID: mp-3294590, 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_Tb3Th2Sn3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.44532806
_cell_length_b   9.44532719
_cell_length_c   6.50887645
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999604
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Th2Sn3Hg
_chemical_formula_sum   'Tb6 Th4 Sn6 Hg2'
_cell_volume   502.88737212
_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  1.00000000  0.71532908  0.75000000  1.0
  Tb  Tb1  1  0.28467092  0.28467092  0.75000000  1.0
  Tb  Tb2  1  0.71532908  0.71532908  0.25000000  1.0
  Tb  Tb3  1  0.71532908  1.00000000  0.75000000  1.0
  Tb  Tb4  1  0.00000000  0.28467092  0.25000000  1.0
  Tb  Tb5  1  0.28467092  0.00000000  0.25000000  1.0
  Th  Th6  1  0.33333300  0.66666700  0.50000000  1.0
  Th  Th7  1  0.66666700  0.33333300  0.50000000  1.0
  Th  Th8  1  0.33333300  0.66666700  0.00000000  1.0
  Th  Th9  1  0.66666700  0.33333300  0.00000000  1.0
  Sn  Sn10  1  0.63067321  0.63067321  0.75000000  1.0
  Sn  Sn11  1  0.00000000  0.36932679  0.75000000  1.0
  Sn  Sn12  1  0.36932679  0.00000000  0.75000000  1.0
  Sn  Sn13  1  0.63067321  1.00000000  0.25000000  1.0
  Sn  Sn14  1  0.36932679  0.36932679  0.25000000  1.0
  Sn  Sn15  1  1.00000000  0.63067321  0.25000000  1.0
  Hg  Hg16  1  0.00000000  0.00000000  0.00000000  1.0
  Hg  Hg17  1  0.00000000  0.00000000  0.50000000  1.0

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