Tb5Dy5(IrPb3)2

High-Entropy Materials HEA

MP-ID: mp-3292485 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tb5Dy5(IrPb3)2

MP-ID

mp-3292485

Elements

Sites

Density

10.8014

g/cm³

Volume

497.29

Å³

Cell a

9.1791

Cell b

9.1782

Cell c

6.8161

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
11.13	7.9491	5.9	(1,0,-1,0)
11.13	7.9483	2.9	(0,1,-1,0)
19.34	4.5896	1.5	(2,-1,-1,0)
19.34	4.5891	3.0	(1,1,-2,0)
22.37	3.9746	8.3	(2,0,-2,0)
22.37	3.9741	4.1	(0,2,-2,0)
23.37	3.8070	2.3	(2,-1,-1,1)
23.37	3.8067	4.7	(1,1,-2,1)
26.15	3.4081	19.0	(0,0,0,2)
29.73	3.0046	3.2	(3,-1,-2,0)
29.74	3.0043	3.3	(2,1,-3,0)
29.74	3.0042	3.3	(1,2,-3,0)
32.57	2.7493	23.9	(3,-1,-2,1)
32.57	2.7493	23.9	(3,-2,-1,1)
32.57	2.7491	48.1	(2,1,-3,1)
32.57	2.7490	47.7	(1,2,-3,1)
32.73	2.7362	49.9	(2,-1,-1,2)
32.73	2.7361	100.0	(1,1,-2,2)
33.83	2.6497	43.8	(3,0,-3,0)
33.83	2.6494	21.7	(0,3,-3,0)
34.67	2.5872	3.1	(2,0,-2,2)
34.67	2.5871	1.5	(0,2,-2,2)
39.26	2.2948	2.2	(4,-2,-2,0)
39.26	2.2946	2.2	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

-0.79476

eV/atom

Energy/atom

-42.93202

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.9320

eV/atom

Volume/atom

27.63

Å³

c/a Ratio

0.7426

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pb · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3220

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9909

J/mol·K

Ω Parameter

5.5190

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.182%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5682

smaller = more stable mixing

VEC

7.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.835

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9536

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiob

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292485

Reference Citation

The crystal structure and related material properties of Tb5Dy5(IrPb3)2 were obtained from the Materials Project database (MP-ID: mp-3292485, 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_Tb5Dy5(IrPb3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.17913779
_cell_length_b   9.17818319
_cell_length_c   6.81610104
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00343704
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5Dy5(IrPb3)2
_chemical_formula_sum   'Tb5 Dy5 Ir2 Pb6'
_cell_volume   497.29056567
_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  0.23607439  0.00000000  0.25000000  1.0
  Tb  Tb1  1  0.33344683  0.66662702  0.50003987  1.0
  Tb  Tb2  1  0.66682082  0.33337298  0.50003987  1.0
  Tb  Tb3  1  0.33344683  0.66662702  0.99996013  1.0
  Tb  Tb4  1  0.66682082  0.33337298  0.99996013  1.0
  Dy  Dy5  1  0.99998757  0.76415254  0.75000000  1.0
  Dy  Dy6  1  0.00015789  0.23597060  0.25000000  1.0
  Dy  Dy7  1  0.76376310  1.00000000  0.75000000  1.0
  Dy  Dy8  1  0.23583503  0.23584746  0.75000000  1.0
  Dy  Dy9  1  0.76418629  0.76402940  0.25000000  1.0
  Ir  Ir10  1  0.99926296  0.00000000  0.99933798  1.0
  Ir  Ir11  1  0.99926296  0.00000000  0.50066202  1.0
  Pb  Pb12  1  0.59569705  1.00000000  0.25000000  1.0
  Pb  Pb13  1  0.40489421  0.00000000  0.75000000  1.0
  Pb  Pb14  1  0.99984537  0.59456785  0.25000000  1.0
  Pb  Pb15  1  0.59516069  0.59510303  0.75000000  1.0
  Pb  Pb16  1  0.40527752  0.40543215  0.25000000  1.0
  Pb  Pb17  1  0.00005766  0.40489697  0.75000000  1.0

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