Tb3Tm2SiPb3

High-Entropy Materials HEA

MP-ID: mp-3296111 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Tb3Tm2SiPb3

MP-ID

mp-3296111

Elements

Sites

Density

10.0964

g/cm³

Volume

481.67

Å³

Cell a

9.2429

Cell b

9.2429

Cell c

6.5104

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
11.05	8.0045	8.1	(1,0,-1,0)
19.21	4.6214	1.0	(2,-1,-1,0)
23.61	3.7685	5.8	(2,-1,-1,1)
27.40	3.2552	20.4	(0,0,0,2)
29.53	3.0254	20.7	(3,-1,-2,0)
29.63	3.0154	6.2	(1,0,-1,2)
32.64	2.7437	100.0	(3,-1,-2,1)
33.59	2.6682	55.9	(3,0,-3,0)
33.68	2.6613	88.1	(2,-1,-1,2)
35.55	2.5254	9.9	(2,0,-2,2)
40.64	2.2201	4.9	(4,-1,-3,0)
41.47	2.1776	7.2	(4,-2,-2,1)
43.05	2.1013	24.2	(4,-1,-3,1)
43.87	2.0636	1.9	(3,0,-3,2)
46.21	1.9644	1.1	(2,-1,-1,3)
48.30	1.8843	18.5	(4,-2,-2,2)
51.72	1.7674	9.5	(5,-2,-3,1)
51.85	1.7634	27.6	(3,-1,-2,3)
52.38	1.7467	5.8	(5,-1,-4,0)
53.77	1.7048	7.7	(4,0,-4,2)
56.54	1.6276	11.3	(0,0,0,4)
57.57	1.6009	6.1	(5,0,-5,0)
57.63	1.5994	6.3	(5,-2,-3,2)
58.33	1.5819	2.7	(4,-2,-2,3)

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Energy Properties

Formation Energy/atom

-0.75216

eV/atom

Energy/atom

-38.70222

eV/atom

Energy above Hull

0.0002

eV/atom

Uncorrected Energy

-38.7022

eV/atom

Volume/atom

26.76

Å³

c/a Ratio

0.7044

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3141

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000650

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

0.111

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

128.2856

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.814%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5451

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.113

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnxn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296111

Reference Citation

The crystal structure and related material properties of Tb3Tm2SiPb3 were obtained from the Materials Project database (MP-ID: mp-3296111, 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_Tb3Tm2SiPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.24284767
_cell_length_b   9.24284772
_cell_length_c   6.51044428
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999983
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Tm2SiPb3
_chemical_formula_sum   'Tb6 Tm4 Si2 Pb6'
_cell_volume   481.67360939
_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  0.74996854  0.74996854  0.25000000  1.0
  Tb  Tb1  1  0.25003146  0.00000000  0.25000000  1.0
  Tb  Tb2  1  0.00000000  0.25003146  0.25000000  1.0
  Tb  Tb3  1  0.25003146  0.25003146  0.75000000  1.0
  Tb  Tb4  1  0.74996854  0.00000000  0.75000000  1.0
  Tb  Tb5  1  1.00000000  0.74996854  0.75000000  1.0
  Tm  Tm6  1  0.66666700  0.33333300  0.50000000  1.0
  Tm  Tm7  1  0.33333300  0.66666700  0.50000000  1.0
  Tm  Tm8  1  0.33333300  0.66666700  0.00000000  1.0
  Tm  Tm9  1  0.66666700  0.33333300  0.00000000  1.0
  Si  Si10  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si11  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb12  1  0.39454514  0.39454514  0.25000000  1.0
  Pb  Pb13  1  0.60545486  0.00000000  0.25000000  1.0
  Pb  Pb14  1  0.00000000  0.60545486  0.25000000  1.0
  Pb  Pb15  1  0.60545486  0.60545486  0.75000000  1.0
  Pb  Pb16  1  0.39454514  0.00000000  0.75000000  1.0
  Pb  Pb17  1  1.00000000  0.39454514  0.75000000  1.0

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