Ba(P3Pd5)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296238 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Ba(P3Pd5)2

MP-ID

mp-3296238

Elements

Sites

Density

7.9817

g/cm³

Volume

577.26

Å³

Cell a

9.4273

Cell b

9.4273

Cell c

9.6406

α Angle

90.00

β Angle

90.00

γ Angle

137.64

Space Group

Cmce

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
10.06	8.7906	81.5	(1,-1,0)
13.63	6.4956	4.7	(1,-1,1)
16.71	5.3040	18.4	(1,0,1)
18.41	4.8203	4.9	(0,0,2)
20.20	4.3953	1.1	(2,-2,0)
21.02	4.2266	16.3	(1,-1,2)
22.03	4.0347	3.7	(2,-1,1)
22.23	3.9993	2.1	(2,-2,1)
23.16	3.8398	1.4	(1,0,2)
27.30	3.2667	8.7	(2,-1,2)
27.46	3.2478	1.8	(2,-2,2)
28.10	3.1758	53.1	(2,0,0)
29.60	3.0182	20.0	(1,-1,3)
29.62	3.0164	25.3	(2,0,1)
30.07	2.9723	17.1	(3,-2,1)
30.51	2.9302	62.3	(3,-3,0)
31.19	2.8674	32.7	(1,0,3)
31.92	2.8036	39.0	(3,-3,1)
32.18	2.7816	3.4	(1,1,2)
33.28	2.6922	63.8	(1,-3,0)
33.28	2.6922	63.8	(3,-1,0)
33.80	2.6520	79.3	(2,0,2)
34.20	2.6219	9.6	(3,-2,2)
34.45	2.6037	60.1	(2,-1,3)

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Energy Properties

Formation Energy/atom

-0.60271

eV/atom

Energy/atom

-18.84486

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.8449

eV/atom

Volume/atom

16.98

Å³

c/a Ratio

1.0226

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

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 · 0.588

Element Family

4d-TM

Solute Fraction

0.412

Interstitial Fraction

0.353

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8464

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0367

J/mol·K

Ω Parameter

7.4080

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.405%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3074

smaller = more stable mixing

VEC

7.765

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.184

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7704

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.593

Family

Interstitial Alloy

Matrix Element

Pd · 0.588

Related Tasks

Related computation task IDs (1)

aaahfock

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296238

Reference Citation

The crystal structure and related material properties of Ba(P3Pd5)2 were obtained from the Materials Project database (MP-ID: mp-3296238, 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_Ba(P3Pd5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.42729051
_cell_length_b   9.42729078
_cell_length_c   9.64055510
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   137.64288114
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(P3Pd5)2
_chemical_formula_sum   'Ba2 P12 Pd20'
_cell_volume   577.26377753
_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  0.00000000  0.00000000  0.50000000  1.0
  Ba  Ba1  1  0.50000000  0.50000000  0.00000000  1.0
  P  P2  1  0.14216047  0.35783953  0.75000000  1.0
  P  P3  1  0.35783953  0.14216047  0.25000000  1.0
  P  P4  1  0.41013014  0.58986986  0.37798731  1.0
  P  P5  1  0.58986986  0.41013014  0.62201269  1.0
  P  P6  1  0.08986986  0.91013014  0.87798731  1.0
  P  P7  1  0.91013014  0.08986986  0.12201269  1.0
  P  P8  1  0.29296726  0.70703274  0.07903711  1.0
  P  P9  1  0.70703274  0.29296726  0.92096289  1.0
  P  P10  1  0.20703274  0.79296726  0.57903711  1.0
  P  P11  1  0.79296726  0.20703274  0.42096289  1.0
  P  P12  1  0.85783953  0.64216047  0.25000000  1.0
  P  P13  1  0.64216047  0.85783953  0.75000000  1.0
  Pd  Pd14  1  0.21143508  0.78856492  0.27650763  1.0
  Pd  Pd15  1  0.28856492  0.71143508  0.77650763  1.0
  Pd  Pd16  1  0.90640928  0.59359072  0.75000000  1.0
  Pd  Pd17  1  0.71143508  0.28856492  0.22349237  1.0
  Pd  Pd18  1  0.09359072  0.40640928  0.25000000  1.0
  Pd  Pd19  1  0.40640928  0.09359072  0.75000000  1.0
  Pd  Pd20  1  0.95860517  0.04139483  0.87881636  1.0
  Pd  Pd21  1  0.04139483  0.95860517  0.12118364  1.0
  Pd  Pd22  1  0.54139483  0.45860517  0.37881636  1.0
  Pd  Pd23  1  0.45860517  0.54139483  0.62118364  1.0
  Pd  Pd24  1  0.45453882  0.11562513  0.47097812  1.0
  Pd  Pd25  1  0.11562513  0.45453882  0.52902188  1.0
  Pd  Pd26  1  0.04546118  0.38437487  0.97097812  1.0
  Pd  Pd27  1  0.38437487  0.04546118  0.02902188  1.0
  Pd  Pd28  1  0.54546118  0.88437487  0.52902188  1.0
  Pd  Pd29  1  0.88437487  0.54546118  0.47097812  1.0
  Pd  Pd30  1  0.95453882  0.61562513  0.02902188  1.0
  Pd  Pd31  1  0.61562513  0.95453882  0.97097812  1.0
  Pd  Pd32  1  0.59359072  0.90640928  0.25000000  1.0
  Pd  Pd33  1  0.78856492  0.21143508  0.72349237  1.0

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