La3SmPaPd15

High-Entropy Materials HEA

MP-ID: mp-3296487 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

La3SmPaPd15

MP-ID

mp-3296487

Elements

Sites

Density

10.9369

g/cm³

Volume

363.54

Å³

Cell a

4.1656

Cell b

4.1656

Cell c

20.9512

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4mm

Point Group

4mm

Crystal System

Tetragonal

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 14)

2θ	d (Å)	I	hkl
4.22	20.9512	8.2	(0,0,1)
8.44	10.4756	1.3	(0,0,2)
21.20	4.1902	1.1	(0,0,5)
21.33	4.1656	2.0	(1,0,0)
30.25	2.9542	1.8	(1,0,5)
37.32	2.4097	100.0	(1,1,5)
40.05	2.2515	1.1	(1,1,6)
43.18	2.0951	15.8	(0,0,10)
43.45	2.0828	33.0	(2,0,0)
62.92	1.4771	20.4	(2,0,10)
63.13	1.4727	10.7	(2,2,0)
75.30	1.2620	11.1	(1,1,15)
75.68	1.2566	24.7	(3,1,5)
79.56	1.2049	10.3	(2,2,10)

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Energy Properties

Formation Energy/atom

-0.84233

eV/atom

Energy/atom

-27.85383

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.8538

eV/atom

Volume/atom

18.18

Å³

c/a Ratio

5.0296

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

0.7999

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6504

J/mol·K

Ω Parameter

0.4025

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.419%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4425

smaller = more stable mixing

VEC

8.684

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.244

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5770

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfolz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296487

Reference Citation

The crystal structure and related material properties of La3SmPaPd15 were obtained from the Materials Project database (MP-ID: mp-3296487, 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_La3SmPaPd15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16555004
_cell_length_b   4.16555004
_cell_length_c   20.95119842
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3SmPaPd15
_chemical_formula_sum   'La3 Sm1 Pa1 Pd15'
_cell_volume   363.54115461
_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
  La  La0  1  0.00000000  0.00000000  0.39726716  1.0
  La  La1  1  0.00000000  0.00000000  0.59997680  1.0
  La  La2  1  0.00000000  0.00000000  0.79979447  1.0
  Sm  Sm3  1  0.00000000  0.00000000  0.20019168  1.0
  Pa  Pa4  1  0.00000000  0.00000000  0.00186717  1.0
  Pd  Pd5  1  0.50000000  0.50000000  0.00161045  1.0
  Pd  Pd6  1  0.50000000  0.50000000  0.19531632  1.0
  Pd  Pd7  1  0.50000000  0.50000000  0.39679546  1.0
  Pd  Pd8  1  0.50000000  0.50000000  0.60137296  1.0
  Pd  Pd9  1  0.50000000  0.50000000  0.80571610  1.0
  Pd  Pd10  1  0.50000000  0.00000000  0.09487982  1.0
  Pd  Pd11  1  0.50000000  0.00000000  0.29517284  1.0
  Pd  Pd12  1  0.50000000  0.00000000  0.49909547  1.0
  Pd  Pd13  1  0.50000000  0.00000000  0.70244365  1.0
  Pd  Pd14  1  0.50000000  0.00000000  0.90845395  1.0
  Pd  Pd15  1  0.00000000  0.50000000  0.09487982  1.0
  Pd  Pd16  1  0.00000000  0.50000000  0.29517284  1.0
  Pd  Pd17  1  0.00000000  0.50000000  0.49909547  1.0
  Pd  Pd18  1  0.00000000  0.50000000  0.70244365  1.0
  Pd  Pd19  1  0.00000000  0.50000000  0.90845395  1.0

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