Cs3(PdO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296713 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Cs3(PdO2)2

MP-ID

mp-3296713

Elements

Sites

Density

5.7333

g/cm³

Volume

391.32

Å³

Cell a

6.0959

Cell b

6.0959

Cell c

11.6663

α Angle

90.00

β Angle

90.00

γ Angle

115.49

Space Group

Cmcm

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
16.11	5.5025	5.0	(1,0,-1,0)
17.82	4.9767	1.0	(1,0,-1,1)
18.82	4.7154	4.2	(1,-1,0,1)
22.21	4.0027	3.1	(1,0,-1,2)
23.02	3.8629	6.9	(1,-1,0,2)
27.42	3.2533	72.4	(1,1,-2,0)
28.10	3.1757	41.7	(0,1,-1,3)
28.10	3.1757	41.7	(1,0,-1,3)
28.76	3.1046	47.8	(1,-1,0,3)
29.39	3.0389	100.0	(2,-1,-1,0)
30.39	2.9408	41.4	(2,-1,-1,1)
30.65	2.9166	6.4	(0,0,0,4)
33.24	2.6951	4.3	(1,-2,1,2)
33.24	2.6951	4.3	(2,-1,-1,2)
34.81	2.5770	22.5	(1,0,-1,4)
35.67	2.5169	3.8	(2,-2,0,1)
36.10	2.4884	3.6	(2,0,-2,2)
37.56	2.3945	5.9	(2,-1,-1,3)
38.17	2.3577	1.3	(2,-2,0,2)
40.15	2.2460	27.8	(0,2,-2,3)
40.15	2.2460	27.8	(2,0,-2,3)
41.59	2.1717	14.5	(1,1,-2,4)
42.06	2.1485	7.1	(2,-2,0,3)
42.98	2.1043	3.0	(1,-2,1,4)

Get direct link

Energy Properties

Formation Energy/atom

-1.14085

eV/atom

Energy/atom

-17.26712

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.2671

eV/atom

Volume/atom

21.74

Å³

c/a Ratio

1.9138

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9985

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

60.762%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1574

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

O-rich Multi-Component

Matrix Element

O · 0.444

Related Tasks

Related computation task IDs (1)

aaahfour

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296713

Reference Citation

The crystal structure and related material properties of Cs3(PdO2)2 were obtained from the Materials Project database (MP-ID: mp-3296713, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Cs3(PdO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09592692
_cell_length_b   6.09592764
_cell_length_c   11.66633610
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   115.49126981
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3(PdO2)2
_chemical_formula_sum   'Cs6 Pd4 O8'
_cell_volume   391.32162180
_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
  Cs  Cs0  1  0.34600437  0.65399563  0.92339744  1.0
  Cs  Cs1  1  0.65399563  0.34600437  0.42339744  1.0
  Cs  Cs2  1  0.65399563  0.34600437  0.07660256  1.0
  Cs  Cs3  1  0.34600437  0.65399563  0.57660256  1.0
  Cs  Cs4  1  0.71151824  0.28848176  0.75000000  1.0
  Cs  Cs5  1  0.28848176  0.71151824  0.25000000  1.0
  Pd  Pd6  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd7  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd8  1  0.06053867  0.93946133  0.75000000  1.0
  Pd  Pd9  1  0.93946133  0.06053867  0.25000000  1.0
  O  O10  1  0.73692607  0.86399148  0.11797769  1.0
  O  O11  1  0.26307393  0.13600852  0.61797769  1.0
  O  O12  1  0.86399148  0.73692607  0.88202231  1.0
  O  O13  1  0.13600852  0.26307393  0.38202231  1.0
  O  O14  1  0.26307393  0.13600852  0.88202231  1.0
  O  O15  1  0.73692607  0.86399148  0.38202231  1.0
  O  O16  1  0.13600852  0.26307393  0.11797769  1.0
  O  O17  1  0.86399148  0.73692607  0.61797769  1.0

Get direct link