Sc4(Al8Pd3)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3293202 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Sc4(Al8Pd3)3

MP-ID

mp-3293202

Elements

Sites

Density

4.8789

g/cm³

Volume

607.59

Å³

Cell a

7.4291

Cell b

7.4299

Cell c

12.9507

α Angle

84.72

β Angle

79.14

γ Angle

59.94

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
6.95	12.7187	1.2	(0,0,1)
13.93	6.3594	5.5	(0,0,2)
20.95	4.2396	100.0	(0,0,3)
24.06	3.6988	57.2	(1,2,0)
24.08	3.6960	56.8	(2,1,1)
24.10	3.6933	56.7	(1,-1,0)
24.40	3.6480	4.2	(2,1,0)
24.43	3.6438	4.3	(1,2,1)
24.43	3.6435	4.1	(1,-1,1)
25.70	3.4663	7.4	(1,2,-1)
25.76	3.4580	7.3	(2,1,2)
25.77	3.4574	7.3	(1,-1,-1)
26.66	3.3437	2.1	(2,1,-1)
26.70	3.3387	2.0	(1,-1,2)
26.73	3.3350	1.9	(1,2,2)
28.06	3.1797	7.6	(0,0,4)
29.03	3.0754	36.5	(1,2,-2)
29.12	3.0662	36.5	(1,-1,-2)
29.13	3.0655	36.6	(2,1,3)
30.10	2.9694	1.5	(2,2,-1)
30.46	2.9347	35.2	(2,1,-2)
30.51	2.9304	35.2	(1,-1,3)
30.56	2.9253	34.9	(1,2,3)
31.14	2.8726	1.8	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.71945

eV/atom

Energy/atom

-11.90347

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.9035

eV/atom

Volume/atom

16.42

Å³

c/a Ratio

1.7432

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

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

0.8651

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1928

J/mol·K

Ω Parameter

0.2016

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.796%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2790

smaller = more stable mixing

VEC

4.703

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.475

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7875

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.785

Family

Al-based Alloy

Matrix Element

Al · 0.649

Related Tasks

Related computation task IDs (1)

aaahfjpq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293202

Reference Citation

The crystal structure and related material properties of Sc4(Al8Pd3)3 were obtained from the Materials Project database (MP-ID: mp-3293202, 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_Sc4(Al8Pd3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42908424
_cell_length_b   7.42987043
_cell_length_c   12.95067057
_cell_angle_alpha   84.72405933
_cell_angle_beta   79.14155140
_cell_angle_gamma   59.93516048
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4(Al8Pd3)3
_chemical_formula_sum   'Sc4 Al24 Pd9'
_cell_volume   607.58533291
_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
  Sc  Sc0  1  0.39386273  0.16794363  0.80998206  1.0
  Sc  Sc1  1  0.60613727  0.83205637  0.19001794  1.0
  Sc  Sc2  1  0.73220888  0.49896880  0.80983948  1.0
  Sc  Sc3  1  0.26779112  0.50103120  0.19016052  1.0
  Al  Al4  1  0.68240744  0.83355522  0.94205258  1.0
  Al  Al5  1  0.31759256  0.16644478  0.05794742  1.0
  Al  Al6  1  0.14560731  0.83305750  0.56278970  1.0
  Al  Al7  1  0.85439269  0.16694250  0.43721030  1.0
  Al  Al8  1  0.47926552  0.16647368  0.56116579  1.0
  Al  Al9  1  0.52073448  0.83352632  0.43883421  1.0
  Al  Al10  1  0.22269037  0.16569598  0.32185696  1.0
  Al  Al11  1  0.77730963  0.83430402  0.67814304  1.0
  Al  Al12  1  0.43698658  0.50384527  0.67863775  1.0
  Al  Al13  1  0.56301342  0.49615473  0.32136225  1.0
  Al  Al14  1  0.10688411  0.16274081  0.67726421  1.0
  Al  Al15  1  0.89311589  0.83725919  0.32273579  1.0
  Al  Al16  1  0.35614484  0.49661893  0.94188587  1.0
  Al  Al17  1  0.64385516  0.50338107  0.05811413  1.0
  Al  Al18  1  0.01615364  0.16973256  0.95133373  1.0
  Al  Al19  1  0.98384636  0.83026744  0.04866627  1.0
  Al  Al20  1  0.18755637  0.49989313  0.43891801  1.0
  Al  Al21  1  0.81244363  0.50010687  0.56108199  1.0
  Al  Al22  1  0.72943349  0.16395503  0.18292399  1.0
  Al  Al23  1  0.27056651  0.83604497  0.81707601  1.0
  Al  Al24  1  0.06100787  0.62580252  0.81604638  1.0
  Al  Al25  1  0.93899213  0.37419748  0.18395362  1.0
  Al  Al26  1  0.85036219  0.04637577  0.81700748  1.0
  Al  Al27  1  0.14963781  0.95362423  0.18299252  1.0
  Pd  Pd28  1  0.12028366  0.49164876  0.63905090  1.0
  Pd  Pd29  1  0.87971634  0.50835124  0.36094910  1.0
  Pd  Pd30  1  0.65624479  0.17188657  0.00000020  1.0
  Pd  Pd31  1  0.34375521  0.82811343  0.99999980  1.0
  Pd  Pd32  1  0.53816422  0.16690561  0.36091943  1.0
  Pd  Pd33  1  0.46183578  0.83309339  0.63908057  1.0
  Pd  Pd34  1  0.77859397  0.17479039  0.63846273  1.0
  Pd  Pd35  1  0.22140603  0.82520961  0.36153727  1.0
  Pd  Pd36  1  0.00000000  0.50000000  0.00000000  1.0

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