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Ba(PdO2)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-759541 · Space group: I4_1/a (#88)

Basic Information

Formula
Ba(PdO2)2
MP-ID
mp-759541
Elements
3
Sites
14
Density
6.6602
g/cm³
Volume
206.52
ų
Cell a
6.8269
Å
Cell b
6.8270
Å
Cell c
6.8268
Å
α Angle
124.76
°
β Angle
124.77
°
γ Angle
81.93
°
Space Group
I4_1/a
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.43 5.3945 6.1 (0,1,0)
16.43 5.3943 6.1 (1,0,-1)
16.43 5.3938 6.1 (1,0,0)
16.43 5.3937 6.1 (0,1,-1)
26.37 3.3797 50.6 (1,1,0)
26.37 3.3797 50.6 (0,2,-1)
26.37 3.3796 50.6 (2,0,-1)
26.37 3.3796 50.6 (1,1,-2)
28.20 3.1649 19.2 (1,-1,-1)
28.20 3.1644 19.2 (1,-1,1)
29.58 3.0204 74.1 (1,2,-1)
29.58 3.0203 74.1 (2,1,-2)
29.58 3.0202 74.0 (2,1,-1)
29.58 3.0202 74.0 (1,2,-2)
32.81 2.7297 100.0 (0,1,1)
32.81 2.7297 56.2 (1,-2,0)
32.81 2.7297 56.1 (2,-1,-1)
32.81 2.7297 99.9 (1,0,-2)
32.81 2.7295 56.1 (1,0,1)
32.81 2.7295 99.9 (1,-2,1)
32.81 2.7295 99.9 (2,-1,0)
32.81 2.7294 56.1 (0,1,-2)
33.22 2.6972 69.6 (0,2,0)
33.22 2.6972 69.7 (2,0,-2)
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Energy Properties

Formation Energy/atom
-1.51848
eV/atom
Energy/atom
-6.09999
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.0359
eV/atom
Volume/atom
14.75
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.0200
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.019470
μB/ų

Elastic Properties

KVRH
65.978
GPa
GVRH
24.505
GPa
Young's Modulus E
65.416
GPa
Poisson Ratio ν
0.335
Pugh Ratio K/G
2.692
Vickers Hardness Est.
1.078
GPa
Ductility
Brittle
Anisotropy
5.232
Lame λ
49.641
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.127%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9230
smaller = more stable mixing
VEC
5.429
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.536
Family
O-rich Multi-Component
Matrix Element
O · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
5.2320
Homogeneous Poisson ν
0.3350
Debye Temperature
326.1
K
Sound Velocity
2,152.2
m/s
Homogeneity
0.3350

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-759541
Reference Citation

The crystal structure and related material properties of Ba(PdO2)2 were obtained from the Materials Project database (MP-ID: mp-759541, database version v2026.09.28).

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_Ba(PdO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82685998
_cell_length_b   6.82699343
_cell_length_c   6.82683227
_cell_angle_alpha   124.76103337
_cell_angle_beta   124.77031739
_cell_angle_gamma   81.92584123
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(PdO2)2
_chemical_formula_sum   'Ba2 Pd4 O8'
_cell_volume   206.52297862
_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  0.37504776  0.12507862  0.25003930  1.0
  Ba  Ba1  1  0.62495224  0.87492138  0.74996070  1.0
  Pd  Pd2  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd3  1  -0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd4  1  -0.00000000  0.50000000  0.00000000  1.0
  Pd  Pd5  1  -0.00000000  0.50000000  0.50000000  1.0
  O  O6  1  0.97973891  0.32043959  0.13721204  1.0
  O  O7  1  0.82040577  0.18328401  0.34069553  1.0
  O  O8  1  0.34253038  0.47977198  0.15934663  1.0
  O  O9  1  0.31677846  0.15745332  0.63719891  1.0
  O  O10  1  0.68322154  0.84254668  0.36280109  1.0
  O  O11  1  0.65746962  0.52022802  0.84065337  1.0
  O  O12  1  0.17959423  0.81671599  0.65930447  1.0
  O  O13  1  0.02026109  0.67956041  0.86278796  1.0
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