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K2PdO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1104831 · Space group: P1 (#1)

Basic Information

Formula
K2PdO4
MP-ID
mp-1104831
Elements
3
Sites
14
Density
3.1866
g/cm³
Volume
259.10
ų
Cell a
5.3360
Å
Cell b
6.9248
Å
Cell c
7.3324
Å
α Angle
87.70
°
β Angle
73.30
°
γ Angle
87.24
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic 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
17.36 5.1071 62.6 (1,0,0)
17.76 4.9953 61.6 (0,1,1)
18.26 4.8598 53.8 (0,1,-1)
21.82 4.0726 41.8 (1,1,1)
23.00 3.8665 40.0 (1,-1,1)
25.37 3.5102 16.5 (0,0,2)
25.77 3.4571 100.0 (0,2,0)
26.38 3.3790 89.6 (1,0,2)
27.41 3.2535 71.3 (1,1,-1)
27.72 3.2185 68.1 (1,-1,-1)
28.19 3.1653 1.6 (0,1,2)
28.46 3.1358 1.8 (0,2,1)
28.80 3.0998 5.7 (1,1,2)
28.84 3.0957 1.5 (0,1,-2)
29.10 3.0681 1.6 (0,2,-1)
30.03 2.9757 4.6 (1,-1,2)
30.67 2.9151 19.9 (1,2,0)
30.94 2.8898 18.1 (1,2,1)
31.81 2.8133 19.5 (1,-2,0)
32.65 2.7426 16.3 (1,-2,1)
34.91 2.5699 2.5 (1,0,-2)
35.59 2.5223 55.1 (2,1,1)
35.96 2.4977 2.1 (0,2,2)
36.20 2.4815 34.3 (1,2,2)
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Energy Properties

Formation Energy/atom
-0.96690
eV/atom
Energy/atom
-4.85753
eV/atom
Energy above Hull
0.1414
eV/atom
Uncorrected Energy
-4.4650
eV/atom
Volume/atom
18.51
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
8.0050
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.030890
μB/ų

Elastic Properties

Elastic data not available

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
60.249%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1506
smaller = more stable mixing
VEC
4.000
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
C
Score
0.415
Family
O-rich Multi-Component
Matrix Element
O · 0.571

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1104831
Reference Citation

The crystal structure and related material properties of K2PdO4 were obtained from the Materials Project database (MP-ID: mp-1104831, 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_K2PdO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33599300
_cell_length_b   6.92474956
_cell_length_c   7.33242841
_cell_angle_alpha   87.69886162
_cell_angle_beta   73.29519025
_cell_angle_gamma   87.24054444
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2PdO4
_chemical_formula_sum   'K4 Pd2 O8'
_cell_volume   259.10335432
_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
  K  K0  1  0.81554900  0.12972400  0.58203000  1.0
  K  K1  1  0.16667400  0.63052900  0.41684100  1.0
  K  K2  1  0.83426100  0.50314300  0.08846900  1.0
  K  K3  1  0.17801900  0.00915900  0.91524000  1.0
  Pd  Pd4  1  0.51015200  0.57850900  0.75718100  1.0
  Pd  Pd5  1  0.49455300  0.06982000  0.24805400  1.0
  O  O6  1  0.33276900  0.63123400  0.01351600  1.0
  O  O7  1  0.66101200  0.14076600  0.99062700  1.0
  O  O8  1  0.64365200  0.50199700  0.49641000  1.0
  O  O9  1  0.34216900  0.99676500  0.50693700  1.0
  O  O10  1  0.25131400  0.39645500  0.75033000  1.0
  O  O11  1  0.78219400  0.89227100  0.24407500  1.0
  O  O12  1  0.78131300  0.74780800  0.73574900  1.0
  O  O13  1  0.20636700  0.24422000  0.25454300  1.0
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