YbPd(PtO3)2

High-Entropy Materials HEA

MP-ID: mp-3248855 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

YbPd(PtO3)2

MP-ID

mp-3248855

Elements

Sites

Density

10.8910

g/cm³

Volume

116.73

Å³

Cell a

3.2104

Cell b

6.2065

Cell c

6.2065

α Angle

109.27

β Angle

90.00

γ Angle

90.00

Space Group

Cmmm

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 24)

2θ	d (Å)	I	hkl
15.12	5.8586	6.4	(0,1,0)
17.52	5.0614	7.4	(0,1,-1)
24.79	3.5920	3.8	(0,1,1)
30.52	2.9293	57.5	(0,0,2)
30.52	2.9293	57.5	(0,2,0)
33.04	2.7110	100.0	(1,1,-1)
35.47	2.5307	30.1	(0,2,-2)
37.58	2.3937	51.2	(1,1,1)
38.64	2.3304	1.8	(0,2,1)
40.78	2.2128	2.8	(1,2,-1)
45.65	1.9875	2.0	(1,2,-2)
50.84	1.7960	17.2	(0,2,2)
52.63	1.7390	63.5	(1,3,-1)
57.41	1.6052	12.7	(2,0,0)
60.64	1.5271	18.1	(0,4,-2)
61.98	1.4973	16.5	(1,1,3)
61.98	1.4973	16.5	(1,3,1)
62.15	1.4935	15.1	(1,3,-3)
63.52	1.4647	6.5	(0,0,4)
63.52	1.4647	6.5	(0,4,0)
66.41	1.4077	12.7	(2,0,2)
66.41	1.4077	12.7	(2,2,0)
69.32	1.3555	9.4	(2,2,-2)
75.07	1.2654	5.2	(0,4,-4)

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Energy Properties

Formation Energy/atom

-1.38376

eV/atom

Energy/atom

-21.21381

eV/atom

Energy above Hull

0.0849

eV/atom

Uncorrected Energy

-21.2138

eV/atom

Volume/atom

11.67

Å³

c/a Ratio

1.9333

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

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 · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

4.1507

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.347%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7889

smaller = more stable mixing

VEC

6.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvzz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248855

Reference Citation

The crystal structure and related material properties of YbPd(PtO3)2 were obtained from the Materials Project database (MP-ID: mp-3248855, 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_YbPd(PtO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21035039
_cell_length_b   6.20652004
_cell_length_c   6.20652078
_cell_angle_alpha   109.27438154
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbPd(PtO3)2
_chemical_formula_sum   'Yb1 Pd1 Pt2 O6'
_cell_volume   116.73394853
_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
  Yb  Yb0  1  0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd1  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt2  1  0.49999900  0.50000000  0.00000000  1.0
  Pt  Pt3  1  0.49999900  0.00000100  0.50000000  1.0
  O  O4  1  0.00000000  0.91989851  0.66185390  1.0
  O  O5  1  0.00000000  0.08010249  0.33814610  1.0
  O  O6  1  0.00000000  0.66185390  0.91989851  1.0
  O  O7  1  0.00000000  0.33814710  0.08010249  1.0
  O  O8  1  0.49999900  0.34004834  0.65995366  1.0
  O  O9  1  0.49999900  0.65995266  0.34004734  1.0

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