BaPaPdS3

High-Entropy Materials HEA

MP-ID: mp-3246886 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

BaPaPdS3

MP-ID

mp-3246886

Elements

Sites

Density

6.6277

g/cm³

Volume

286.11

Å³

Cell a

7.1930

Cell b

7.1930

Cell c

10.2659

α Angle

89.99

β Angle

90.01

γ Angle

147.41

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
12.82	6.9040	100.0	(1,-1,0)
15.47	5.7294	2.0	(1,-1,-1)
15.47	5.7286	2.0	(1,-1,1)
21.57	4.1195	37.7	(1,-1,-2)
21.57	4.1189	37.7	(1,-1,2)
22.95	3.8746	12.1	(1,0,0)
24.56	3.6251	6.2	(1,0,-1)
24.56	3.6250	6.2	(1,0,1)
25.81	3.4520	58.6	(2,-2,0)
27.25	3.2721	1.3	(2,-2,-1)
27.26	3.2718	1.3	(2,-2,1)
28.87	3.0925	51.2	(1,0,-2)
28.87	3.0924	51.2	(1,0,2)
29.43	3.0349	15.1	(1,-2,0)
29.43	3.0349	15.1	(2,-1,0)
30.72	2.9105	18.1	(1,-2,-1)
30.72	2.9105	18.1	(2,-1,-1)
30.72	2.9103	18.1	(1,-2,1)
30.72	2.9103	18.1	(2,-1,1)
34.33	2.6126	25.9	(1,-2,-2)
34.33	2.6126	25.9	(2,-1,-2)
34.33	2.6123	25.9	(1,-2,2)
34.33	2.6123	25.9	(2,-1,2)
34.96	2.5665	57.1	(0,0,4)

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Energy Properties

Formation Energy/atom

-1.79533

eV/atom

Energy/atom

-26.86502

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.8650

eV/atom

Volume/atom

23.84

Å³

c/a Ratio

1.4272

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006990

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 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

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

4.0624

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.017%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6472

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.473

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctcg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246886

Reference Citation

The crystal structure and related material properties of BaPaPdS3 were obtained from the Materials Project database (MP-ID: mp-3246886, 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_BaPaPdS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19300361
_cell_length_b   7.19300456
_cell_length_c   10.26593686
_cell_angle_alpha   89.99158244
_cell_angle_beta   90.00841666
_cell_angle_gamma   147.40732860
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPaPdS3
_chemical_formula_sum   'Ba2 Pa2 Pd2 S6'
_cell_volume   286.11219074
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.74636647  0.25363553  0.25002364  1.0
  Ba  Ba1  1  0.25363553  0.74636647  0.74997636  1.0
  Pa  Pa2  1  0.00000000  0.00000000  0.00000000  1.0
  Pa  Pa3  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd4  1  0.46551005  0.53449295  0.25001148  1.0
  Pd  Pd5  1  0.53449295  0.46551005  0.74998852  1.0
  S  S6  1  0.36614442  0.63385758  0.05352549  1.0
  S  S7  1  0.07078189  0.92922111  0.25001320  1.0
  S  S8  1  0.36614462  0.63385738  0.44652358  1.0
  S  S9  1  0.63385738  0.36614462  0.55347642  1.0
  S  S10  1  0.92922111  0.07078189  0.74998680  1.0
  S  S11  1  0.63385758  0.36614442  0.94647451  1.0

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