Tb10CuTePb6

High-Entropy Materials HEA

MP-ID: mp-3294681 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Tb10CuTePb6

MP-ID

mp-3294681

Elements

Sites

Density

10.0435

g/cm³

Volume

499.91

Å³

Cell a

9.2627

Cell b

9.2628

Cell c

6.7279

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
11.03	8.0218	1.2	(1,-1,0,0)
22.16	4.0109	1.0	(2,-2,0,0)
23.32	3.8149	4.0	(1,-2,1,1)
23.32	3.8149	1.0	(1,-2,1,-1)
23.32	3.8149	2.1	(2,-1,-1,1)
23.32	3.8149	7.9	(2,-1,-1,-1)
26.50	3.3640	45.7	(0,0,0,2)
28.78	3.1022	1.3	(1,-1,0,2)
28.78	3.1022	1.3	(1,-1,0,-2)
28.78	3.1022	1.3	(1,0,-1,2)
29.46	3.0320	7.4	(2,-3,1,0)
29.46	3.0319	3.7	(1,2,-3,0)
29.46	3.0319	3.7	(3,-2,-1,0)
29.46	3.0319	3.7	(2,1,-3,0)
29.46	3.0319	3.7	(3,-1,-2,0)
32.39	2.7642	31.0	(2,-3,1,1)
32.39	2.7642	41.0	(2,-3,1,-1)
32.39	2.7642	41.0	(3,-2,-1,1)
32.39	2.7642	31.0	(3,-2,-1,-1)
32.39	2.7642	41.1	(3,-1,-2,1)
32.39	2.7642	15.5	(2,1,-3,1)
32.39	2.7642	15.5	(3,-1,-2,-1)
32.91	2.7218	50.0	(1,-2,1,2)
32.91	2.7218	38.9	(1,-2,1,-2)

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Energy Properties

Formation Energy/atom

-0.79991

eV/atom

Energy/atom

-38.92431

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.9243

eV/atom

Volume/atom

27.77

Å³

c/a Ratio

0.7263

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.6250

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003250

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

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

23.1543

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.650%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5791

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflun

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294681

Reference Citation

The crystal structure and related material properties of Tb10CuTePb6 were obtained from the Materials Project database (MP-ID: mp-3294681, 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_Tb10CuTePb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.26269633
_cell_length_b   9.26281978
_cell_length_c   6.72790689
_cell_angle_alpha   90.00027903
_cell_angle_beta   89.99985900
_cell_angle_gamma   120.00043439
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb10CuTePb6
_chemical_formula_sum   'Tb10 Cu1 Te1 Pb6'
_cell_volume   499.90714456
_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  0.26002727  0.99998355  0.26246938  1.0
  Tb  Tb1  1  0.73997273  0.00001645  0.73753062  1.0
  Tb  Tb2  1  0.00000000  0.26004039  0.26250842  1.0
  Tb  Tb3  1  1.00000000  0.73995961  0.73749158  1.0
  Tb  Tb4  1  0.73997273  0.73995628  0.26246938  1.0
  Tb  Tb5  1  0.26002727  0.26004372  0.73753062  1.0
  Tb  Tb6  1  0.33325480  0.66662790  0.00000000  1.0
  Tb  Tb7  1  0.66674520  0.33337210  0.00000000  1.0
  Tb  Tb8  1  0.66655863  0.33327882  0.50000000  1.0
  Tb  Tb9  1  0.33344137  0.66672118  0.50000000  1.0
  Cu  Cu10  1  0.00000000  0.00000000  0.50000000  1.0
  Te  Te11  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb12  1  0.61119175  0.00000641  0.24963481  1.0
  Pb  Pb13  1  0.38880825  0.99999359  0.75036519  1.0
  Pb  Pb14  1  1.00000000  0.61117544  0.24980725  1.0
  Pb  Pb15  1  0.00000000  0.38882456  0.75019275  1.0
  Pb  Pb16  1  0.38880825  0.38881467  0.24963481  1.0
  Pb  Pb17  1  0.61119175  0.61118533  0.75036519  1.0

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