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As2PdO6

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-6915 · Space group: P-31m (#162)

Basic Information

Formula
As2PdO6
MP-ID
mp-6915
Elements
3
Sites
9
Density
6.1467
g/cm³
Volume
95.16
ų
Cell a
4.8477
Å
Cell b
4.8477
Å
Cell c
4.6760
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-31m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
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
18.98 4.6760 18.4 (0,0,0,1)
21.16 4.1982 1.7 (1,0,-1,0)
28.57 3.1239 100.0 (1,0,-1,1)
28.57 3.1239 100.0 (1,-1,0,1)
28.57 3.1239 100.0 (1,0,-1,-1)
37.09 2.4238 32.5 (1,1,-2,0)
37.09 2.4238 65.1 (2,-1,-1,0)
38.51 2.3380 18.9 (0,0,0,2)
41.99 2.1519 6.2 (1,1,-2,1)
41.99 2.1519 1.4 (2,-1,-1,1)
41.99 2.1519 6.9 (2,-1,-1,-1)
41.99 2.1519 6.2 (1,-2,1,1)
43.09 2.0991 1.6 (2,0,-2,0)
43.09 2.0991 1.6 (0,2,-2,0)
43.09 2.0991 1.6 (2,-2,0,0)
44.35 2.0426 1.5 (1,0,-1,2)
44.35 2.0426 1.5 (1,-1,0,2)
44.35 2.0426 1.5 (1,0,-1,-2)
47.48 1.9150 22.1 (2,0,-2,1)
47.48 1.9150 33.1 (2,0,-2,-1)
47.48 1.9150 11.0 (2,-2,0,1)
54.53 1.6827 24.0 (1,1,-2,2)
54.53 1.6827 33.2 (2,-1,-1,2)
54.53 1.6827 64.6 (2,-1,-1,-2)
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Energy Properties

Formation Energy/atom
-1.37004
eV/atom
Energy/atom
-6.28203
eV/atom
Energy above Hull
0.0169
eV/atom
Uncorrected Energy
-10.9108
eV/atom
Volume/atom
10.57
ų
c/a Ratio
0.9646

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0000
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.021020
μB/ų

Elastic Properties

KVRH
140.541
GPa
GVRH
74.070
GPa
Young's Modulus E
189.006
GPa
Poisson Ratio ν
0.276
Pugh Ratio K/G
1.897
Vickers Hardness Est.
8.731
GPa
Ductility
Brittle
Anisotropy
0.691
Lame λ
91.161
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.124%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5909
smaller = more stable mixing
VEC
4.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.567
Family
O-rich Multi-Component
Matrix Element
O · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6910
Homogeneous Poisson ν
0.2760
Debye Temperature
781.3
K
Sound Velocity
3,865.8
m/s
Homogeneity
0.2760

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-6915
Reference Citation

The crystal structure and related material properties of As2PdO6 were obtained from the Materials Project database (MP-ID: mp-6915, 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_As2PdO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84767235
_cell_length_b   4.84767212
_cell_length_c   4.67598370
_cell_angle_alpha   89.99997772
_cell_angle_beta   89.99998377
_cell_angle_gamma   119.99997930
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2PdO6
_chemical_formula_sum   'As2 Pd1 O6'
_cell_volume   95.16345629
_cell_formula_units_Z   1
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
  As  As0  1  0.33333366  0.66666643  0.49999971  1.0
  As  As1  1  0.66666635  0.33333357  0.49999972  1.0
  Pd  Pd2  1  -0.00000000  -0.00000001  -0.00000669  1.0
  O  O3  1  0.37254522  0.37254522  0.71728109  1.0
  O  O4  1  0.62745490  0.00000002  0.71728133  1.0
  O  O5  1  0.00000001  0.62745494  0.71728136  1.0
  O  O6  1  0.37254535  -0.00000004  0.28272109  1.0
  O  O7  1  -0.00000003  0.37254533  0.28272105  1.0
  O  O8  1  0.62745455  0.62745454  0.28272135  1.0
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