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Ba2PPd2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-685613 · Space group: Pnma (#62)

Basic Information

Formula
Ba2PPd2
MP-ID
mp-685613
Elements
3
Sites
20
Density
6.5133
g/cm³
Volume
528.72
ų
Cell a
6.8835
Å
Cell b
7.8461
Å
Cell c
9.7896
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.74 5.6309 2.6 (1,0,1)
18.12 4.8948 3.7 (0,0,2)
22.67 3.9231 10.2 (0,2,0)
25.04 3.5559 3.4 (1,1,2)
25.89 3.4418 26.5 (2,0,0)
26.14 3.4084 4.7 (1,2,0)
27.71 3.2189 6.8 (1,2,1)
29.17 3.0612 69.8 (0,2,2)
29.78 3.0002 13.1 (2,1,1)
30.31 2.9486 1.1 (1,0,3)
31.78 2.8154 24.1 (2,0,2)
32.00 2.7971 5.4 (1,2,2)
32.44 2.7602 100.0 (1,1,3)
33.83 2.6500 2.7 (2,1,2)
34.67 2.5872 42.0 (2,2,0)
35.90 2.5013 15.6 (2,2,1)
36.72 2.4474 13.1 (0,0,4)
37.93 2.3720 34.3 (1,3,1)
38.18 2.3571 2.1 (1,2,3)
39.39 2.2874 10.8 (2,2,2)
39.76 2.2670 6.2 (2,1,3)
40.37 2.2340 7.9 (3,0,1)
40.98 2.2023 4.4 (3,1,0)
41.28 2.1872 5.1 (1,3,2)
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Energy Properties

Formation Energy/atom
-0.69406
eV/atom
Energy/atom
-4.61669
eV/atom
Energy above Hull
0.0961
eV/atom
Uncorrected Energy
-4.6167
eV/atom
Volume/atom
26.44
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0068
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.200

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
22.9730
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.871%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6401
smaller = more stable mixing
VEC
5.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.456
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.404
Family
Ba-rich Multi-Component
Matrix Element
Ba · 0.400

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-685613
Reference Citation

The crystal structure and related material properties of Ba2PPd2 were obtained from the Materials Project database (MP-ID: mp-685613, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ba2PPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88352400
_cell_length_b   7.84614300
_cell_length_c   9.78954600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2PPd2
_chemical_formula_sum   'Ba8 P4 Pd8'
_cell_volume   528.72470248
_cell_formula_units_Z   4
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  0.99498100  0.23963500  0.55884400  1.0
  Ba  Ba1  1  0.49498100  0.26036500  0.44115600  1.0
  Ba  Ba2  1  0.50501900  0.73963500  0.55884400  1.0
  Ba  Ba3  1  0.00501900  0.76036500  0.44115600  1.0
  Ba  Ba4  1  0.00501900  0.76036500  0.05884400  1.0
  Ba  Ba5  1  0.50501900  0.73963500  0.94115600  1.0
  Ba  Ba6  1  0.49498100  0.26036500  0.05884400  1.0
  Ba  Ba7  1  0.99498100  0.23963500  0.94115600  1.0
  P  P8  1  0.84235000  0.91144500  0.75000000  1.0
  P  P9  1  0.65765000  0.41144500  0.75000000  1.0
  P  P10  1  0.34235000  0.58855500  0.25000000  1.0
  P  P11  1  0.15765000  0.08855500  0.25000000  1.0
  Pd  Pd12  1  0.19517200  0.95415000  0.75000000  1.0
  Pd  Pd13  1  0.30482800  0.45415000  0.75000000  1.0
  Pd  Pd14  1  0.06238000  0.39471800  0.25000000  1.0
  Pd  Pd15  1  0.69517200  0.54585000  0.25000000  1.0
  Pd  Pd16  1  0.43762000  0.89471800  0.25000000  1.0
  Pd  Pd17  1  0.80482800  0.04585000  0.25000000  1.0
  Pd  Pd18  1  0.56238000  0.10528200  0.75000000  1.0
  Pd  Pd19  1  0.93762000  0.60528200  0.75000000  1.0
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