TbNd5(SiIr)4

High-Entropy Materials HEA

MP-ID: mp-3247464 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

TbNd5(SiIr)4

MP-ID

mp-3247464

Elements

Sites

Density

9.8339

g/cm³

Volume

297.42

Å³

Cell a

5.7665

Cell b

5.7665

Cell c

13.3541

α Angle

90.00

β Angle

90.00

γ Angle

137.95

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
13.26	6.6770	2.2	(0,0,2)
17.77	4.9923	7.6	(1,-1,1)
21.20	4.1905	8.0	(1,-1,2)
23.03	3.8622	14.8	(1,0,0)
25.97	3.4303	7.9	(1,-1,3)
26.66	3.3432	5.3	(1,0,2)
26.70	3.3385	10.9	(0,0,4)
30.65	2.9172	100.0	(1,0,3)
31.53	2.8371	46.0	(1,-1,4)
33.04	2.7110	38.9	(1,-2,0)
33.04	2.7110	38.9	(2,-1,0)
33.29	2.6913	32.4	(2,-2,0)
33.74	2.6568	7.8	(1,-2,1)
33.74	2.6568	7.8	(2,-1,1)
33.98	2.6383	3.8	(2,-2,1)
35.54	2.5257	37.6	(1,0,4)
35.75	2.5118	2.6	(1,-2,2)
35.75	2.5118	2.6	(2,-1,2)
35.98	2.4962	4.2	(2,-2,2)
37.60	2.3925	3.0	(1,-1,5)
38.90	2.3154	12.2	(1,-2,3)
38.90	2.3154	12.2	(2,-1,3)
39.11	2.3031	26.9	(2,-2,3)
40.53	2.2257	10.6	(0,0,6)

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Energy Properties

Formation Energy/atom

-1.00019

eV/atom

Energy/atom

-31.20369

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.2037

eV/atom

Volume/atom

21.24

Å³

c/a Ratio

2.3158

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Nd · 0.357

Element Family

Lanthanide

Solute Fraction

0.643

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2721

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5762

J/mol·K

Ω Parameter

0.5613

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.310%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4677

smaller = more stable mixing

VEC

5.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.747

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9176

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctym

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247464

Reference Citation

The crystal structure and related material properties of TbNd5(SiIr)4 were obtained from the Materials Project database (MP-ID: mp-3247464, 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_TbNd5(SiIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76652975
_cell_length_b   5.76653106
_cell_length_c   13.35405067
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   137.95078539
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbNd5(SiIr)4
_chemical_formula_sum   'Tb1 Nd5 Si4 Ir4'
_cell_volume   297.41785255
_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  0.51659819  0.48340181  0.25000000  1.0
  Nd  Nd1  1  0.77017788  0.22982212  0.60321948  1.0
  Nd  Nd2  1  0.22922132  0.77077868  0.39458258  1.0
  Nd  Nd3  1  0.77017788  0.22982212  0.89678052  1.0
  Nd  Nd4  1  0.47974543  0.52025457  0.75000000  1.0
  Nd  Nd5  1  0.22922132  0.77077868  0.10541742  1.0
  Si  Si6  1  0.05772889  0.94227111  0.58628618  1.0
  Si  Si7  1  0.05772889  0.94227111  0.91371382  1.0
  Si  Si8  1  0.94277728  0.05722272  0.40971828  1.0
  Si  Si9  1  0.94277728  0.05722272  0.09028172  1.0
  Ir  Ir10  1  0.82026127  0.17973873  0.25000000  1.0
  Ir  Ir11  1  0.18100179  0.81899821  0.75000000  1.0
  Ir  Ir12  1  0.50129080  0.49870920  0.00323619  1.0
  Ir  Ir13  1  0.50129080  0.49870920  0.49676381  1.0

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