LiNbPd6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202443 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiNbPd6

MP-ID

mp-3202443

Elements

Sites

Density

10.2771

g/cm³

Volume

119.30

Å³

Cell a

5.5257

Cell b

5.5257

Cell c

5.5257

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
19.68	4.5117	12.3	(1,0,0)
22.76	3.9073	10.5	(1,1,0)
32.40	2.7629	8.5	(2,1,1)
38.20	2.3562	4.9	(2,0,1)
38.20	2.3562	1.6	(2,2,1)
39.97	2.2559	100.0	(0,2,0)
39.97	2.2559	33.3	(2,0,0)
46.48	1.9536	64.4	(2,2,0)
50.94	1.7928	1.2	(1,-2,0)
50.94	1.7928	1.6	(3,2,2)
52.36	1.7474	2.2	(2,1,3)
52.36	1.7474	2.2	(3,2,1)
57.80	1.5951	2.9	(3,0,1)
61.68	1.5039	1.4	(0,3,0)
67.84	1.3814	27.0	(2,4,2)
67.84	1.3814	13.5	(4,2,2)
72.59	1.3024	1.1	(4,3,3)
81.75	1.1781	16.0	(2,0,4)
81.75	1.1781	20.0	(4,0,2)
81.75	1.1781	12.0	(4,4,2)
86.23	1.1279	10.6	(0,4,0)
86.23	1.1279	3.5	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.36826

eV/atom

Energy/atom

-20.97870

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9787

eV/atom

Volume/atom

14.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Pd · 0.750

Element Family

4d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.2060

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.863%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4234

smaller = more stable mixing

VEC

8.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.592

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.664

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.750

Related Tasks

Related computation task IDs (1)

aaahafix

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202443

Reference Citation

The crystal structure and related material properties of LiNbPd6 were obtained from the Materials Project database (MP-ID: mp-3202443, 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_LiNbPd6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52570905
_cell_length_b   5.52570968
_cell_length_c   5.52570981
_cell_angle_alpha   59.99999922
_cell_angle_beta   59.99999545
_cell_angle_gamma   60.00000409
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbPd6
_chemical_formula_sum   'Li1 Nb1 Pd6'
_cell_volume   119.30239118
_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
  Li  Li0  1  0.00000000  0.00000000  0.00000000  1.0
  Nb  Nb1  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd2  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd3  1  0.50000000  0.00000000  0.50000000  1.0
  Pd  Pd4  1  0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd5  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd6  1  0.00000000  0.50000000  0.00000000  1.0
  Pd  Pd7  1  0.50000000  0.00000000  0.00000000  1.0

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