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Nd3Th(Al3Ir)6

High-Entropy Materials HEA

MP-ID: mp-3296169 · Space group: Pm (#6)

Basic Information

Formula
Nd3Th(Al3Ir)6
MP-ID
mp-3296169
Elements
4
Sites
28
Density
8.0090
g/cm³
Volume
477.65
ų
Cell a
7.5805
Å
Cell b
7.5858
Å
Cell c
9.5433
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.50
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.27 9.5433 2.9 (0,0,0,1)
13.41 6.6025 2.4 (0,1,-1,0)
13.42 6.5979 8.0 (1,0,-1,0)
13.52 6.5506 12.7 (1,-1,0,0)
16.33 5.4297 15.2 (0,1,-1,1)
16.33 5.4271 9.3 (1,0,-1,1)
16.41 5.4007 1.4 (1,-1,0,1)
18.60 4.7717 28.4 (0,0,0,2)
23.00 3.8665 3.5 (1,0,-1,2)
23.06 3.8569 5.1 (1,-1,0,2)
23.28 3.8203 29.0 (1,1,-2,0)
23.46 3.7928 28.6 (1,-2,1,0)
23.47 3.7901 29.2 (2,-1,-1,0)
25.11 3.5467 21.8 (1,1,-2,1)
25.27 3.5246 21.9 (1,-2,1,1)
25.28 3.5225 22.3 (2,-1,-1,1)
27.03 3.2989 1.4 (2,0,-2,0)
27.23 3.2753 4.9 (2,-2,0,0)
28.61 3.1199 6.9 (0,2,-2,1)
28.63 3.1179 4.6 (2,0,-2,1)
29.96 2.9823 100.0 (1,1,-2,2)
30.10 2.9691 99.1 (1,-2,1,2)
30.11 2.9678 97.8 (2,-1,-1,2)
31.21 2.8658 4.6 (0,1,-1,3)
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Energy Properties

Formation Energy/atom
-0.93483
eV/atom
Energy/atom
-22.25852
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.2585
eV/atom
Volume/atom
17.06
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0026
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.643
Element Family
PostTransition-Noble
Solute Fraction
0.357
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9725
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0850
J/mol·K
Ω Parameter
0.4936
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.288%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3122
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.955
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7015
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3296169
Reference Citation

The crystal structure and related material properties of Nd3Th(Al3Ir)6 were obtained from the Materials Project database (MP-ID: mp-3296169, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Nd3Th(Al3Ir)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58052401
_cell_length_b   7.58584398
_cell_length_c   9.54329998
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.49834869
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Th(Al3Ir)6
_chemical_formula_sum   'Nd3 Th1 Al18 Ir6'
_cell_volume   477.64536339
_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
  Nd  Nd0  1  0.00422615  0.32926253  0.75000000  1.0
  Nd  Nd1  1  0.67061680  0.99448590  0.25000000  1.0
  Nd  Nd2  1  0.32982327  0.00498111  0.75000000  1.0
  Th  Th3  1  0.99552083  0.67070909  0.25000000  1.0
  Al  Al4  1  0.13390731  0.13394947  0.25000000  1.0
  Al  Al5  1  0.86831613  0.86961028  0.75000000  1.0
  Al  Al6  1  0.00296949  0.33218648  0.07142988  1.0
  Al  Al7  1  0.99702989  0.66492523  0.92428869  1.0
  Al  Al8  1  0.99702989  0.66492523  0.57571131  1.0
  Al  Al9  1  0.33810514  0.00567061  0.42870442  1.0
  Al  Al10  1  0.00296949  0.33218648  0.42857012  1.0
  Al  Al11  1  0.66509861  0.99769446  0.57229933  1.0
  Al  Al12  1  0.66509861  0.99769446  0.92770067  1.0
  Al  Al13  1  0.33810514  0.00567061  0.07129558  1.0
  Al  Al14  1  0.33427568  0.33427974  0.54712468  1.0
  Al  Al15  1  0.66295415  0.66497353  0.45628496  1.0
  Al  Al16  1  0.66295415  0.66497353  0.04371504  1.0
  Al  Al17  1  0.33427568  0.33427974  0.95287532  1.0
  Al  Al18  1  0.34060915  0.54458030  0.25000000  1.0
  Al  Al19  1  0.65934796  0.45370205  0.75000000  1.0
  Al  Al20  1  0.54350774  0.33907408  0.25000000  1.0
  Al  Al21  1  0.45349375  0.66103162  0.75000000  1.0
  Ir  Ir22  1  0.67288755  0.33047956  0.00119837  1.0
  Ir  Ir23  1  0.32713699  0.67114273  0.00129640  1.0
  Ir  Ir24  1  0.32713699  0.67114273  0.49870360  1.0
  Ir  Ir25  1  0.67288755  0.33047956  0.49880163  1.0
  Ir  Ir26  1  0.99985796  0.99795543  0.00156662  1.0
  Ir  Ir27  1  0.99985796  0.99795543  0.49843338  1.0
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