La2SiAs5Pd21

High-Entropy Materials HEA

MP-ID: mp-3294559 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

La2SiAs5Pd21

MP-ID

mp-3294559

Elements

Sites

Density

10.0517

g/cm³

Volume

481.61

Å³

Cell a

8.8345

Cell b

8.7807

Cell c

8.7807

α Angle

60.41

β Angle

59.80

γ Angle

59.80

Space Group

I4mm

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 24)

2θ	d (Å)	I	hkl
20.10	4.4172	2.0	(0,1,-1)
23.65	3.7628	1.9	(2,0,1)
23.86	3.7293	1.2	(0,2,1)
24.79	3.5918	1.8	(2,0,0)
32.04	2.7937	14.8	(1,2,-1)
32.12	2.7868	2.0	(2,1,-1)
32.12	2.7868	5.9	(2,3,1)
32.36	2.7663	13.6	(1,-1,-2)
35.27	2.5450	31.3	(1,1,-2)
35.49	2.5294	2.2	(0,1,3)
35.49	2.5294	6.7	(2,-1,-1)
37.42	2.4033	13.6	(2,2,-1)
37.42	2.4033	40.9	(3,3,1)
37.56	2.3945	100.0	(3,0,0)
37.85	2.3772	21.7	(0,2,3)
37.85	2.3772	7.2	(0,3,2)
40.86	2.2086	26.1	(0,2,-2)
41.12	2.1950	28.2	(2,0,-2)
41.12	2.1950	28.2	(2,4,2)
42.84	2.1111	12.0	(1,2,-2)
42.84	2.1111	7.2	(4,2,3)
42.96	2.1051	15.4	(2,1,-2)
42.96	2.1051	5.1	(3,-1,1)
43.22	2.0933	8.4	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.58040

eV/atom

Energy/atom

-22.09662

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.0966

eV/atom

Volume/atom

16.61

Å³

c/a Ratio

0.9939

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 · 0.724

Element Family

4d-TM

Solute Fraction

0.276

Interstitial Fraction

0.034

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8373

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9617

J/mol·K

Ω Parameter

0.7838

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.287%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2803

smaller = more stable mixing

VEC

8.103

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.675

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6040

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflpv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294559

Reference Citation

The crystal structure and related material properties of La2SiAs5Pd21 were obtained from the Materials Project database (MP-ID: mp-3294559, 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_La2SiAs5Pd21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83446155
_cell_length_b   8.78074322
_cell_length_c   8.78074379
_cell_angle_alpha   60.40515953
_cell_angle_beta   59.79742678
_cell_angle_gamma   59.79741795
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2SiAs5Pd21
_chemical_formula_sum   'La2 Si1 As5 Pd21'
_cell_volume   481.60942043
_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  0.75053397  0.74946603  0.74946603  1.0
  La  La1  1  0.25053397  0.24946603  0.24946603  1.0
  Si  Si2  1  0.25909416  0.74090584  0.74090584  1.0
  As  As3  1  0.73864558  0.73954756  0.26135442  1.0
  As  As4  1  0.26045244  0.73954756  0.26135442  1.0
  As  As5  1  0.74106791  0.25893209  0.25893209  1.0
  As  As6  1  0.26045244  0.26135442  0.73954756  1.0
  As  As7  1  0.73864558  0.26135442  0.73954756  1.0
  Pd  Pd8  1  0.00164468  0.99835532  0.99835532  1.0
  Pd  Pd9  1  0.61419251  0.61520498  0.15641100  1.0
  Pd  Pd10  1  0.61419251  0.15641100  0.61520498  1.0
  Pd  Pd11  1  0.15581768  0.61848924  0.61848924  1.0
  Pd  Pd12  1  0.60720484  0.61848924  0.61848924  1.0
  Pd  Pd13  1  0.38151076  0.39279516  0.84418232  1.0
  Pd  Pd14  1  0.38151076  0.84418232  0.39279516  1.0
  Pd  Pd15  1  0.84358900  0.38580749  0.38580749  1.0
  Pd  Pd16  1  0.38479502  0.38580749  0.38580749  1.0
  Pd  Pd17  1  0.99917915  0.00082085  0.35032936  1.0
  Pd  Pd18  1  0.64967064  0.00082085  0.35032936  1.0
  Pd  Pd19  1  0.00364210  0.64871055  0.34400426  1.0
  Pd  Pd20  1  0.64967064  0.35032936  0.00082085  1.0
  Pd  Pd21  1  0.99917915  0.35032936  0.00082085  1.0
  Pd  Pd22  1  0.00364210  0.34400426  0.64871055  1.0
  Pd  Pd23  1  0.34583948  0.65416052  0.99391687  1.0
  Pd  Pd24  1  0.34583948  0.99391687  0.65416052  1.0
  Pd  Pd25  1  0.35128945  0.99635790  0.99635790  1.0
  Pd  Pd26  1  0.00608313  0.99391687  0.65416052  1.0
  Pd  Pd27  1  0.00608313  0.65416052  0.99391687  1.0
  Pd  Pd28  1  0.65599574  0.99635790  0.99635790  1.0

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