AgPdO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-997039 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

AgPdO2

MP-ID

mp-997039

Elements

Sites

Density

7.4987

g/cm³

Volume

54.54

Å³

Cell a

3.0045

Cell b

3.3472

Cell c

5.4231

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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 22)

2θ	d (Å)	I	hkl
26.63	3.3472	1.5	(0,1,0)
29.74	3.0045	1.8	(1,0,0)
31.41	2.8483	100.0	(0,1,1)
33.03	2.7116	31.0	(0,0,2)
34.12	2.6281	78.7	(1,0,1)
40.34	2.2359	36.1	(1,1,0)
42.93	2.1070	1.0	(0,1,2)
53.09	1.7251	55.2	(1,1,2)
54.86	1.6736	12.4	(0,2,0)
57.98	1.5906	16.1	(0,1,3)
59.70	1.5490	15.2	(1,0,3)
61.75	1.5023	8.5	(2,0,0)
65.55	1.4242	8.7	(0,2,2)
66.20	1.4117	21.5	(1,2,1)
69.31	1.3558	5.8	(0,0,4)
70.93	1.3288	17.7	(2,1,1)
71.84	1.3141	6.7	(2,0,2)
83.36	1.1593	9.2	(1,1,4)
85.40	1.1368	11.0	(1,2,3)
87.20	1.1179	6.3	(2,2,0)
89.73	1.0928	4.9	(0,3,1)
89.80	1.0921	9.7	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.62558

eV/atom

Energy/atom

-5.10527

eV/atom

Energy above Hull

0.0332

eV/atom

Uncorrected Energy

-14.4900

eV/atom

Volume/atom

13.63

Å³

c/a Ratio

1.8050

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.3712

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.225%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6941

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.487

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (5)

aaadnyrh aaadwkcq aaaehjza aaaetgze aaafcuuy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-997039

Reference Citation

The crystal structure and related material properties of AgPdO2 were obtained from the Materials Project database (MP-ID: mp-997039, 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

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Raw CIF Data

# generated using pymatgen
data_AgPdO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.00450974
_cell_length_b   3.34717092
_cell_length_c   5.42314049
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgPdO2
_chemical_formula_sum   'Ag1 Pd1 O2'
_cell_volume   54.53839603
_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
  Ag  Ag0  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd1  1  -0.00000000  0.00000000  -0.00000000  1.0
  O  O2  1  0.50000000  -0.00000000  0.24604253  1.0
  O  O3  1  0.50000000  0.00000000  0.75395747  1.0

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