Nd3Th(Al8Pt3)3

High-Entropy Materials HEA

MP-ID: mp-3297845 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Nd3Th(Al8Pt3)3

MP-ID

mp-3297845

Elements

Sites

Density

7.9492

g/cm³

Volume

640.90

Å³

Cell a

7.5432

Cell b

7.5592

Cell c

13.2298

α Angle

84.56

β Angle

79.07

γ Angle

59.91

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Yes

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
6.80	12.9900	5.7	(0,0,1)
13.54	6.5407	2.1	(0,1,0)
13.72	6.4527	12.7	(1,1,0)
13.76	6.4376	13.6	(1,0,0)
14.31	6.1883	3.4	(1,0,1)
15.16	5.8426	10.6	(0,1,-1)
15.17	5.8413	6.8	(0,1,1)
16.32	5.4328	3.9	(1,1,-1)
17.70	5.0096	6.0	(1,1,2)
17.73	5.0032	2.8	(1,0,2)
19.26	4.6081	3.1	(0,1,2)
20.51	4.3300	74.2	(0,0,3)
20.95	4.2411	1.2	(1,1,-2)
20.97	4.2363	2.7	(1,0,-2)
22.78	3.9033	2.1	(1,0,3)
23.65	3.7621	78.5	(1,2,0)
23.70	3.7539	78.9	(2,1,1)
23.71	3.7531	78.1	(1,-1,0)
24.65	3.6110	1.5	(0,1,-3)
26.21	3.4002	13.8	(1,2,2)
26.24	3.3957	14.2	(2,1,-1)
26.26	3.3942	14.0	(1,-1,2)
26.62	3.3489	2.3	(1,1,-3)
26.64	3.3464	1.4	(1,0,-3)

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Energy Properties

Formation Energy/atom

-0.99108

eV/atom

Energy/atom

-22.25295

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.2530

eV/atom

Volume/atom

17.32

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0031

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

Al · 0.649

Element Family

PostTransition-Noble

Solute Fraction

0.351

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9259

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6983

J/mol·K

Ω Parameter

0.2362

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.960%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3408

smaller = more stable mixing

VEC

4.676

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.207

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6679

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfqmf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3297845

Reference Citation

The crystal structure and related material properties of Nd3Th(Al8Pt3)3 were obtained from the Materials Project database (MP-ID: mp-3297845, 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…

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Raw CIF Data

# generated using pymatgen
data_Nd3Th(Al8Pt3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54322930
_cell_length_b   7.55921861
_cell_length_c   13.22980314
_cell_angle_alpha   84.56018453
_cell_angle_beta   79.07377489
_cell_angle_gamma   59.91281801
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Th(Al8Pt3)3
_chemical_formula_sum   'Nd3 Th1 Al24 Pt9'
_cell_volume   640.90094945
_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  0.60568877  0.83209097  0.19179859  1.0
  Nd  Nd1  1  0.73341165  0.49820146  0.80876389  1.0
  Nd  Nd2  1  0.26681201  0.50165253  0.19181144  1.0
  Th  Th3  1  0.39470241  0.16778461  0.80677269  1.0
  Al  Al4  1  0.68746104  0.83215804  0.94719236  1.0
  Al  Al5  1  0.31347991  0.16649367  0.05479020  1.0
  Al  Al6  1  0.14713463  0.83277747  0.55919627  1.0
  Al  Al7  1  0.85305307  0.16753334  0.44009083  1.0
  Al  Al8  1  0.48119726  0.16643883  0.55662368  1.0
  Al  Al9  1  0.51959295  0.83308718  0.44198311  1.0
  Al  Al10  1  0.21450297  0.16568479  0.33418603  1.0
  Al  Al11  1  0.78904908  0.83124814  0.66446290  1.0
  Al  Al12  1  0.43806027  0.51078852  0.66461807  1.0
  Al  Al13  1  0.56243266  0.49238222  0.33392018  1.0
  Al  Al14  1  0.10899412  0.15848425  0.66319721  1.0
  Al  Al15  1  0.88859143  0.84120275  0.33535038  1.0
  Al  Al16  1  0.34895340  0.50359870  0.94709445  1.0
  Al  Al17  1  0.65007524  0.49840340  0.05411828  1.0
  Al  Al18  1  0.01278134  0.16517302  0.95829869  1.0
  Al  Al19  1  0.98518710  0.83414915  0.04458554  1.0
  Al  Al20  1  0.18586655  0.49957124  0.44204531  1.0
  Al  Al21  1  0.81383620  0.50063411  0.55793106  1.0
  Al  Al22  1  0.73604155  0.16400041  0.18379927  1.0
  Al  Al23  1  0.26274025  0.83522449  0.81619846  1.0
  Al  Al24  1  0.06082813  0.63474864  0.81486313  1.0
  Al  Al25  1  0.93808048  0.36746811  0.18533718  1.0
  Al  Al26  1  0.85980226  0.03854073  0.81604541  1.0
  Al  Al27  1  0.14190968  0.96072111  0.18430970  1.0
  Pt  Pt28  1  0.12266914  0.49181376  0.63754466  1.0
  Pt  Pt29  1  0.87896530  0.50599156  0.36357001  1.0
  Pt  Pt30  1  0.65742442  0.17117800  0.99923355  1.0
  Pt  Pt31  1  0.34236563  0.82946361  0.99941609  1.0
  Pt  Pt32  1  0.53900983  0.16682094  0.36317924  1.0
  Pt  Pt33  1  0.46097117  0.83493408  0.63748598  1.0
  Pt  Pt34  1  0.77930361  0.17303646  0.63662514  1.0
  Pt  Pt35  1  0.21827530  0.82720509  0.36428569  1.0
  Pt  Pt36  1  0.00074517  0.49931561  0.99927535  1.0

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