SrTh3(Al8Pd3)3

High-Entropy Materials HEA

MP-ID: mp-3292128 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

SrTh3(Al8Pd3)3

MP-ID

mp-3292128

Elements

Sites

Density

6.0824

g/cm³

Volume

652.23

Å³

Cell a

7.5982

Cell b

7.6190

Cell c

13.2607

α Angle

84.55

β Angle

79.05

γ Angle

59.93

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
6.79	13.0194	48.5	(0,0,1)
13.60	6.5097	23.8	(0,0,2)
13.62	6.5009	35.3	(1,1,0)
13.65	6.4850	35.5	(1,0,0)
14.22	6.2300	3.5	(1,0,1)
15.06	5.8825	27.5	(0,1,-1)
15.06	5.8815	23.4	(0,1,1)
16.22	5.4660	6.7	(1,1,-1)
16.25	5.4562	2.5	(1,0,-1)
17.61	5.0351	15.0	(1,1,2)
17.64	5.0283	11.4	(1,0,2)
19.16	4.6328	4.2	(0,1,-2)
19.16	4.6319	7.8	(0,1,2)
20.46	4.3398	9.4	(0,0,3)
20.85	4.2610	5.0	(1,1,-2)
20.87	4.2562	6.7	(1,0,-2)
22.68	3.9213	4.9	(1,1,3)
22.69	3.9182	7.1	(1,0,3)
23.46	3.7918	34.2	(1,2,0)
23.52	3.7823	33.9	(1,-1,0)
23.53	3.7808	34.8	(2,1,1)
23.80	3.7385	12.7	(1,2,1)
23.86	3.7300	12.4	(2,1,0)
23.86	3.7298	12.7	(1,-1,1)

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Energy Properties

Formation Energy/atom

-0.68958

eV/atom

Energy/atom

-17.00812

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0081

eV/atom

Volume/atom

17.63

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0041

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.3388

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.634%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3068

smaller = more stable mixing

VEC

4.595

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6679

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiai

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292128

Reference Citation

The crystal structure and related material properties of SrTh3(Al8Pd3)3 were obtained from the Materials Project database (MP-ID: mp-3292128, 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_SrTh3(Al8Pd3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59821204
_cell_length_b   7.61894585
_cell_length_c   13.26067331
_cell_angle_alpha   84.54889754
_cell_angle_beta   79.05270770
_cell_angle_gamma   59.92587231
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTh3(Al8Pd3)3
_chemical_formula_sum   'Sr1 Th3 Al24 Pd9'
_cell_volume   652.23132643
_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
  Sr  Sr0  1  0.26636985  0.50178650  0.19251034  1.0
  Th  Th1  1  0.39433584  0.16888963  0.80680042  1.0
  Th  Th2  1  0.60496152  0.83239794  0.19359945  1.0
  Th  Th3  1  0.73330412  0.49763917  0.80677320  1.0
  Al  Al4  1  0.68815197  0.83342199  0.94635018  1.0
  Al  Al5  1  0.31181693  0.16684456  0.05324944  1.0
  Al  Al6  1  0.14634570  0.83354712  0.55880106  1.0
  Al  Al7  1  0.85375942  0.16616993  0.44031966  1.0
  Al  Al8  1  0.48091293  0.16683195  0.55759318  1.0
  Al  Al9  1  0.51933205  0.83331864  0.44259082  1.0
  Al  Al10  1  0.21054751  0.16827846  0.33850019  1.0
  Al  Al11  1  0.78964649  0.83408579  0.66268389  1.0
  Al  Al12  1  0.43458450  0.51129305  0.66268006  1.0
  Al  Al13  1  0.56145172  0.48949589  0.33831019  1.0
  Al  Al14  1  0.11213811  0.15503917  0.66175933  1.0
  Al  Al15  1  0.89032796  0.84206250  0.33895010  1.0
  Al  Al16  1  0.34645520  0.50474903  0.94739216  1.0
  Al  Al17  1  0.65274723  0.49569789  0.05338706  1.0
  Al  Al18  1  0.01374743  0.16435290  0.95900274  1.0
  Al  Al19  1  0.98580271  0.83601463  0.04180083  1.0
  Al  Al20  1  0.18648579  0.49995112  0.44161672  1.0
  Al  Al21  1  0.81404930  0.49974864  0.55740535  1.0
  Al  Al22  1  0.74157532  0.15751882  0.18403628  1.0
  Al  Al23  1  0.26201276  0.83616111  0.81568184  1.0
  Al  Al24  1  0.06185283  0.63481143  0.81382810  1.0
  Al  Al25  1  0.93237479  0.36788775  0.18584544  1.0
  Al  Al26  1  0.86124628  0.03634515  0.81573475  1.0
  Al  Al27  1  0.14304931  0.96549239  0.18404261  1.0
  Pd  Pd28  1  0.12020745  0.49251626  0.63777429  1.0
  Pd  Pd29  1  0.87669918  0.50689215  0.36407487  1.0
  Pd  Pd30  1  0.65753994  0.17152617  0.99774106  1.0
  Pd  Pd31  1  0.34466856  0.82896254  0.99769102  1.0
  Pd  Pd32  1  0.54037188  0.16479569  0.36428089  1.0
  Pd  Pd33  1  0.46211892  0.83286638  0.63783266  1.0
  Pd  Pd34  1  0.77875167  0.17432084  0.63794625  1.0
  Pd  Pd35  1  0.22003157  0.82853629  0.36381965  1.0
  Pd  Pd36  1  0.00022828  0.49974750  0.99759390  1.0

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