Ba2Pd2O5

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-984876 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Ba2Pd2O5

MP-ID

mp-984876

Elements

Sites

Density

6.6400

g/cm³

Volume

141.92

Å³

Cell a

4.0956

Cell b

4.0956

Cell c

8.4609

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 16)

2θ	d (Å)	I	hkl
30.38	2.9425	100.0	(1,0,2)
30.88	2.8960	41.0	(1,1,0)
37.64	2.3897	3.9	(1,1,2)
42.75	2.1152	13.1	(0,0,4)
44.23	2.0478	25.4	(2,0,0)
53.66	1.7081	19.1	(1,1,4)
54.60	1.6808	38.0	(2,1,2)
63.20	1.4713	15.7	(2,0,4)
64.34	1.4480	7.9	(2,2,0)
70.65	1.3333	8.8	(1,0,6)
72.79	1.2992	8.1	(3,0,2)
73.06	1.2951	7.2	(3,1,0)
80.36	1.1949	7.8	(2,2,4)
87.25	1.1174	10.4	(2,1,6)
88.53	1.1045	9.8	(3,1,4)
89.29	1.0971	10.0	(3,2,2)

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Energy Properties

Formation Energy/atom

-1.77270

eV/atom

Energy/atom

-6.09909

eV/atom

Energy above Hull

0.0684

eV/atom

Uncorrected Energy

-5.7174

eV/atom

Volume/atom

15.77

Å³

c/a Ratio

2.0659

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

103.917

GPa

G_VRH

37.382

GPa

Young's Modulus E

100.138

GPa

Poisson Ratio ν

0.339

Pugh Ratio K/G

2.780

Vickers Hardness Est.

2.030

GPa

Ductility

Brittle

Anisotropy

1.161

Lame λ

78.996

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9950

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2727

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.683%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0380

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9057

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.458

Family

O-rich Multi-Component

Matrix Element

O · 0.556

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.1610

Homogeneous Poisson ν

0.3390

Debye Temperature

438.4

Sound Velocity

2,663.9

m/s

Homogeneity

0.3390

Related Tasks

Related computation task IDs (5)

aaadohbf aaadtvge aaadxttd aaaeqcwi aaafibzp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984876

Reference Citation

The crystal structure and related material properties of Ba2Pd2O5 were obtained from the Materials Project database (MP-ID: mp-984876, 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…

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Raw CIF Data

# generated using pymatgen
data_Ba2Pd2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09556200
_cell_length_b   4.09556200
_cell_length_c   8.46084700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Pd2O5
_chemical_formula_sum   'Ba2 Pd2 O5'
_cell_volume   141.91910095
_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
  Ba  Ba0  1  0.50000000  0.50000000  0.00000000  1.0
  Ba  Ba1  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd2  1  0.00000000  0.00000000  0.25171800  1.0
  Pd  Pd3  1  0.00000000  0.00000000  0.74828200  1.0
  O  O4  1  0.00000000  0.50000000  0.21769100  1.0
  O  O5  1  0.00000000  0.50000000  0.78230900  1.0
  O  O6  1  0.00000000  0.00000000  0.50000000  1.0
  O  O7  1  0.50000000  0.00000000  0.21769100  1.0
  O  O8  1  0.50000000  0.00000000  0.78230900  1.0

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