Tb16Zr4(IrRh3)3

High-Entropy Materials HEA

MP-ID: mp-3296156 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Tb16Zr4(IrRh3)3

MP-ID

mp-3296156

Elements

Sites

Density

10.0028

g/cm³

Volume

732.18

Å³

Cell a

10.8304

Cell b

10.8304

Cell c

6.2421

α Angle

90.08

β Angle

90.08

γ Angle

89.99

Space Group

Point Group

Crystal System

Monoclinic

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
8.16	10.8304	21.4	(1,0,0)
11.55	7.6587	7.8	(1,1,0)
11.56	7.6577	3.0	(1,-1,0)
16.37	5.4152	1.2	(2,0,0)
16.38	5.4114	1.3	(1,0,-1)
16.40	5.4049	1.2	(1,0,1)
18.32	4.8437	2.5	(2,1,0)
18.32	4.8432	1.3	(1,1,-1)
18.34	4.8383	6.3	(1,-1,1)
18.35	4.8339	1.2	(1,1,1)
23.22	3.8302	8.8	(2,1,-1)
23.23	3.8294	1.7	(2,2,0)
23.24	3.8277	7.0	(2,-1,-1)
23.25	3.8254	6.4	(2,-1,1)
23.27	3.8233	7.9	(2,1,1)
24.66	3.6101	3.1	(3,0,0)
27.30	3.2670	1.2	(2,2,-1)
27.33	3.2638	2.6	(2,-2,1)
27.35	3.2612	1.1	(2,2,1)
28.60	3.1211	8.5	(0,0,2)
29.73	3.0049	60.5	(3,1,-1)
29.74	3.0036	63.0	(3,-1,-1)
29.77	3.0014	70.5	(3,-1,1)
29.78	3.0005	73.5	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.81978

eV/atom

Energy/atom

-30.97373

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.9737

eV/atom

Volume/atom

22.88

Å³

c/a Ratio

0.5764

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0139

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1852

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8537

J/mol·K

Ω Parameter

1.8670

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.885%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5446

smaller = more stable mixing

VEC

8.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.379

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8549

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnzg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296156

Reference Citation

The crystal structure and related material properties of Tb16Zr4(IrRh3)3 were obtained from the Materials Project database (MP-ID: mp-3296156, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Tb16Zr4(IrRh3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.83037098
_cell_length_b   10.83037098
_cell_length_c   6.24210481
_cell_angle_alpha   90.07958306
_cell_angle_beta   90.07958306
_cell_angle_gamma   89.99236238
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb16Zr4(IrRh3)3
_chemical_formula_sum   'Tb16 Zr4 Ir3 Rh9'
_cell_volume   732.17834690
_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  0.28932101  0.08928960  0.37812277  1.0
  Tb  Tb1  1  0.28929958  0.91052794  0.87790377  1.0
  Tb  Tb2  1  0.71124081  0.08711639  0.87858410  1.0
  Tb  Tb3  1  0.71027679  0.91042025  0.37835819  1.0
  Tb  Tb4  1  0.58581821  0.78768039  0.87986615  1.0
  Tb  Tb5  1  0.58635148  0.21138429  0.37891218  1.0
  Tb  Tb6  1  0.41337182  0.78850781  0.37831288  1.0
  Tb  Tb7  1  0.41195247  0.21141349  0.87886415  1.0
  Tb  Tb8  1  0.21231961  0.41418179  0.62013385  1.0
  Tb  Tb9  1  0.21149219  0.58662818  0.12168712  1.0
  Tb  Tb10  1  0.78861571  0.41364852  0.12108782  1.0
  Tb  Tb11  1  0.78858651  0.58804753  0.62113585  1.0
  Tb  Tb12  1  0.91071040  0.71067899  0.12187723  1.0
  Tb  Tb13  1  0.91288361  0.28875919  0.62141590  1.0
  Tb  Tb14  1  0.08947206  0.71070042  0.62209623  1.0
  Tb  Tb15  1  0.08957975  0.28972321  0.12164181  1.0
  Zr  Zr16  1  0.00011629  0.99972389  0.49969672  1.0
  Zr  Zr17  1  0.00027611  0.99988371  0.00030328  1.0
  Zr  Zr18  1  0.49940365  0.50006005  0.99989065  1.0
  Zr  Zr19  1  0.49993995  0.50059635  0.50010935  1.0
  Ir  Ir20  1  0.64501446  0.64368579  0.25017696  1.0
  Ir  Ir21  1  0.35631421  0.35498554  0.24982304  1.0
  Ir  Ir22  1  0.35462649  0.64537351  0.75000000  1.0
  Rh  Rh23  1  0.85641820  0.14358180  0.25000000  1.0
  Rh  Rh24  1  0.85624259  0.85697215  0.75018455  1.0
  Rh  Rh25  1  0.14302785  0.14375741  0.74981545  1.0
  Rh  Rh26  1  0.14335081  0.85664919  0.25000000  1.0
  Rh  Rh27  1  0.64515965  0.35484035  0.75000000  1.0
  Rh  Rh28  1  0.50021824  0.00062569  0.12201090  1.0
  Rh  Rh29  1  0.50027066  0.00104848  0.62326585  1.0
  Rh  Rh30  1  0.99895152  0.49972934  0.87673415  1.0
  Rh  Rh31  1  0.99937431  0.49978176  0.37798910  1.0

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