NaLu(Pd3O4)2

High-Entropy Materials HEA

MP-ID: mp-6533 · Space group: Pm-3 (#200)

Materials Project API

Basic Information

Formula

NaLu(Pd3O4)2

MP-ID

mp-6533

Elements

Sites

Density

8.1373

g/cm³

Volume

196.82

Å³

Cell a

5.8168

Cell b

5.8168

Cell c

5.8168

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 19)

2θ	d (Å)	I	hkl
15.23	5.8168	23.0	(1,0,0)
26.54	3.3584	6.4	(1,1,1)
30.74	2.9084	12.7	(2,0,0)
34.48	2.6014	100.0	(2,1,0)
37.89	2.3747	63.6	(2,1,1)
44.03	2.0566	1.3	(2,2,0)
46.86	1.9390	6.0	(3,0,0)
52.15	1.7538	3.4	(3,1,1)
54.66	1.6792	13.1	(2,2,2)
57.09	1.6133	24.1	(3,2,0)
59.46	1.5546	34.2	(3,2,1)
64.03	1.4542	17.4	(4,0,0)
66.25	1.4108	3.0	(3,2,2)
70.58	1.3345	1.6	(3,3,1)
72.70	1.3007	5.6	(4,2,0)
74.79	1.2693	20.5	(4,2,1)
76.87	1.2402	7.6	(3,3,2)
83.01	1.1634	1.0	(4,3,0)
87.05	1.1195	1.1	(3,3,3)

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Energy Properties

Formation Energy/atom

-1.44617

eV/atom

Energy/atom

-6.22907

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.8856

eV/atom

Volume/atom

12.30

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

1.2391

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.212%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8312

smaller = more stable mixing

VEC

5.938

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.096

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnibf aaadrfgu aaadxofz aaaeuczj aaafiejq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6533

Reference Citation

The crystal structure and related material properties of NaLu(Pd3O4)2 were obtained from the Materials Project database (MP-ID: mp-6533, 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_NaLu(Pd3O4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81683600
_cell_length_b   5.81683600
_cell_length_c   5.81683600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLu(Pd3O4)2
_chemical_formula_sum   'Na1 Lu1 Pd6 O8'
_cell_volume   196.81602594
_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
  Na  Na0  1  0.50000000  0.50000000  0.50000000  1.0
  Lu  Lu1  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd2  1  0.75137000  0.50000000  0.00000000  1.0
  Pd  Pd3  1  0.50000000  0.00000000  0.75137000  1.0
  Pd  Pd4  1  0.00000000  0.75137000  0.50000000  1.0
  Pd  Pd5  1  0.50000000  0.00000000  0.24863000  1.0
  Pd  Pd6  1  0.00000000  0.24863000  0.50000000  1.0
  Pd  Pd7  1  0.24863000  0.50000000  0.00000000  1.0
  O  O8  1  0.23630100  0.76369900  0.23630100  1.0
  O  O9  1  0.76369900  0.23630100  0.23630100  1.0
  O  O10  1  0.23630100  0.23630100  0.76369900  1.0
  O  O11  1  0.76369900  0.76369900  0.76369900  1.0
  O  O12  1  0.76369900  0.23630100  0.76369900  1.0
  O  O13  1  0.23630100  0.76369900  0.76369900  1.0
  O  O14  1  0.76369900  0.76369900  0.23630100  1.0
  O  O15  1  0.23630100  0.23630100  0.23630100  1.0

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