Tb6Lu4In7Hg

High-Entropy Materials HEA

MP-ID: mp-3296712 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Tb6Lu4In7Hg

MP-ID

mp-3296712

Elements

Sites

Density

9.1243

g/cm³

Volume

483.68

Å³

Cell a

9.1808

Cell b

9.1808

Cell c

6.6263

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
17.42	5.0903	1.1	(1,0,-1,1)
19.34	4.5904	3.7	(2,-1,-1,0)
23.58	3.7734	3.2	(2,-1,-1,1)
26.91	3.3131	3.8	(0,0,0,2)
29.73	3.0051	1.4	(3,-1,-2,0)
32.72	2.7368	27.8	(3,-1,-2,1)
33.35	2.6865	100.0	(2,-1,-1,2)
33.82	2.6503	81.3	(3,0,-3,0)
39.25	2.2952	1.7	(4,-2,-2,0)
43.24	2.0923	8.8	(4,-1,-3,1)
43.74	2.0696	1.1	(3,0,-3,2)
45.64	1.9877	1.2	(4,0,-4,0)
48.23	1.8867	29.8	(4,-2,-2,2)
51.34	1.7797	7.8	(3,-1,-2,3)
52.00	1.7586	1.1	(3,2,-5,1)
52.00	1.7586	5.5	(5,-2,-3,1)
52.76	1.7350	3.2	(5,-1,-4,0)
53.78	1.7045	1.9	(4,0,-4,2)
55.47	1.6566	8.8	(0,0,0,4)
59.21	1.5606	3.3	(4,-1,-3,3)
60.21	1.5370	11.9	(5,-1,-4,2)
60.21	1.5370	11.9	(5,-4,-1,2)
60.51	1.5301	2.8	(3,3,-6,0)
60.51	1.5301	5.5	(6,-3,-3,0)

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Energy Properties

Formation Energy/atom

-0.56116

eV/atom

Energy/atom

-30.95539

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.9554

eV/atom

Volume/atom

26.87

Å³

c/a Ratio

0.7218

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0538

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.389

Element Family

PostTransition-Noble

Solute Fraction

0.611

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2283

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2122

J/mol·K

Ω Parameter

14.5232

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.573%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3274

smaller = more stable mixing

VEC

5.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.809

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8860

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfouq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296712

Reference Citation

The crystal structure and related material properties of Tb6Lu4In7Hg were obtained from the Materials Project database (MP-ID: mp-3296712, 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_Tb6Lu4In7Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18080034
_cell_length_b   9.18080002
_cell_length_c   6.62626036
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999761
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb6Lu4In7Hg
_chemical_formula_sum   'Tb6 Lu4 In7 Hg1'
_cell_volume   483.68231533
_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  0.28779366  0.00000000  0.74757770  1.0
  Tb  Tb1  1  0.71220634  1.00000000  0.25242230  1.0
  Tb  Tb2  1  0.00000000  0.28779366  0.74757770  1.0
  Tb  Tb3  1  1.00000000  0.71220634  0.25242230  1.0
  Tb  Tb4  1  0.71220634  0.71220634  0.74757770  1.0
  Tb  Tb5  1  0.28779366  0.28779366  0.25242230  1.0
  Lu  Lu6  1  0.33333300  0.66666700  0.50000000  1.0
  Lu  Lu7  1  0.66666700  0.33333300  0.50000000  1.0
  Lu  Lu8  1  0.66666700  0.33333300  0.00000000  1.0
  Lu  Lu9  1  0.33333300  0.66666700  0.00000000  1.0
  In  In10  1  0.00000000  0.00000000  0.00000000  1.0
  In  In11  1  0.62435951  0.00000000  0.75180736  1.0
  In  In12  1  0.37564049  1.00000000  0.24819264  1.0
  In  In13  1  0.00000000  0.62435951  0.75180736  1.0
  In  In14  1  1.00000000  0.37564049  0.24819264  1.0
  In  In15  1  0.37564049  0.37564049  0.75180736  1.0
  In  In16  1  0.62435951  0.62435951  0.24819264  1.0
  Hg  Hg17  1  0.00000000  0.00000000  0.50000000  1.0

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