Nd3Th(Al8Pd3)3

High-Entropy Materials HEA

MP-ID: mp-3293452 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Nd3Th(Al8Pd3)3

MP-ID

mp-3293452

Elements

Sites

Density

5.8354

g/cm³

Volume

645.98

Å³

Cell a

7.5662

Cell b

7.5643

Cell c

13.2540

α Angle

84.57

β Angle

100.93

γ Angle

119.85

Space Group

Point Group

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
6.79	13.0137	26.8	(0,0,1)
13.50	6.5606	3.3	(0,1,0)
13.61	6.5069	12.6	(0,0,2)
13.68	6.4723	20.6	(1,0,0)
13.71	6.4572	22.1	(1,-1,0)
14.24	6.2186	1.0	(1,0,-1)
14.27	6.2061	5.7	(1,-1,-1)
15.12	5.8590	18.4	(0,1,1)
15.13	5.8576	11.8	(0,1,-1)
16.27	5.4478	7.2	(1,0,1)
17.66	5.0217	11.0	(1,0,-2)
17.68	5.0155	5.1	(1,-1,-2)
19.21	4.6206	1.6	(0,1,2)
19.21	4.6193	6.6	(0,1,-2)
20.47	4.3379	16.4	(0,0,3)
20.89	4.2515	2.0	(1,0,2)
20.92	4.2467	5.4	(1,-1,2)
22.72	3.9145	2.2	(1,0,-3)
22.73	3.9117	5.1	(1,-1,-3)
23.58	3.7735	37.7	(1,1,0)
23.63	3.7652	38.4	(2,-1,-1)
23.63	3.7646	37.8	(1,-2,0)
23.91	3.7211	7.8	(1,1,-1)
23.96	3.7145	7.6	(2,-1,0)

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Energy Properties

Formation Energy/atom

-0.74335

eV/atom

Energy/atom

-15.06616

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.0662

eV/atom

Volume/atom

17.46

Å³

c/a Ratio

1.7517

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0044

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

0.2254

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.195%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3095

smaller = more stable mixing

VEC

4.676

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.416

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6679

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjzg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293452

Reference Citation

The crystal structure and related material properties of Nd3Th(Al8Pd3)3 were obtained from the Materials Project database (MP-ID: mp-3293452, 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

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Raw CIF Data

# generated using pymatgen
data_Nd3Th(Al8Pd3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56617079
_cell_length_b   7.56434329
_cell_length_c   13.25397379
_cell_angle_alpha   84.57235385
_cell_angle_beta   100.92547309
_cell_angle_gamma   119.85295501
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Th(Al8Pd3)3
_chemical_formula_sum   'Nd3 Th1 Al24 Pd9'
_cell_volume   645.98389652
_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  0.56198413  0.16798826  0.19169783  1.0
  Nd  Nd1  1  0.76875829  0.50189152  0.80873986  1.0
  Nd  Nd2  1  0.23107271  0.49817637  0.19173802  1.0
  Th  Th3  1  0.43802060  0.83217100  0.80735852  1.0
  Al  Al4  1  0.47979099  0.16770553  0.94738621  1.0
  Al  Al5  1  0.52063075  0.83345621  0.05462957  1.0
  Al  Al6  1  0.02009547  0.16656130  0.55897628  1.0
  Al  Al7  1  0.97924869  0.83328935  0.43994340  1.0
  Al  Al8  1  0.35330389  0.83355303  0.55725838  1.0
  Al  Al9  1  0.64665069  0.16712135  0.44130015  1.0
  Al  Al10  1  0.62044618  0.83452172  0.33515147  1.0
  Al  Al11  1  0.37905361  0.16791540  0.66367619  1.0
  Al  Al12  1  0.05219702  0.48873952  0.66396037  1.0
  Al  Al13  1  0.94479283  0.50867205  0.33461540  1.0
  Al  Al14  1  0.73361239  0.84262304  0.66277762  1.0
  Al  Al15  1  0.26840231  0.15754471  0.33578350  1.0
  Al  Al16  1  0.14768330  0.49592516  0.94730378  1.0
  Al  Al17  1  0.85139968  0.50229493  0.05399628  1.0
  Al  Al18  1  0.82246797  0.83511297  0.95951446  1.0
  Al  Al19  1  0.17981979  0.16533903  0.04344732  1.0
  Al  Al20  1  0.31397395  0.50042043  0.44139663  1.0
  Al  Al21  1  0.68594308  0.49927286  0.55827203  1.0
  Al  Al22  1  0.09956952  0.83594017  0.18430235  1.0
  Al  Al23  1  0.90204906  0.16446629  0.81575629  1.0
  Al  Al24  1  0.30434613  0.36559883  0.81429222  1.0
  Al  Al25  1  0.69461510  0.63271246  0.18600102  1.0
  Al  Al26  1  0.10216119  0.96158973  0.81604156  1.0
  Al  Al27  1  0.89744828  0.03917238  0.18436820  1.0
  Pd  Pd28  1  0.38562531  0.50718072  0.63695763  1.0
  Pd  Pd29  1  0.61453232  0.49407101  0.36381468  1.0
  Pd  Pd30  1  0.17174129  0.82865283  0.99951929  1.0
  Pd  Pd31  1  0.82813283  0.17097878  0.99928635  1.0
  Pd  Pd32  1  0.29394372  0.83325773  0.36366805  1.0
  Pd  Pd33  1  0.70502938  0.16586974  0.63691621  1.0
  Pd  Pd34  1  0.04778383  0.82668977  0.63694312  1.0
  Pd  Pd35  1  0.95372026  0.17306833  0.36378951  1.0
  Pd  Pd36  1  0.49995445  0.50045648  0.99941925  1.0

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