CrPdO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1063607 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

CrPdO2

MP-ID

mp-1063607

Elements

Sites

Density

6.9931

g/cm³

Volume

180.86

Å³

Cell a

2.9470

Cell b

10.1954

Cell c

6.2553

α Angle

105.79

β Angle

90.00

γ Angle

90.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
14.72	6.0194	29.9	(0,0,1)
29.68	3.0097	100.0	(0,0,2)
35.54	2.5262	18.5	(1,-2,0)
35.54	2.5262	18.5	(1,2,0)
35.57	2.5240	18.4	(0,4,-1)
36.60	2.4553	75.0	(1,-2,1)
36.60	2.4553	75.0	(1,2,-1)
36.64	2.4527	74.9	(0,4,0)
40.62	2.2210	34.4	(1,-2,-1)
40.62	2.2210	34.4	(1,2,1)
40.64	2.2199	34.3	(0,4,-2)
43.42	2.0840	1.1	(1,-2,2)
43.42	2.0840	1.1	(1,2,-2)
43.46	2.0821	1.1	(0,4,1)
45.19	2.0065	10.9	(0,0,3)
50.30	1.8139	4.1	(1,-2,-2)
50.30	1.8139	4.1	(1,2,2)
50.31	1.8135	4.1	(0,4,-3)
54.25	1.6908	27.6	(1,-2,3)
54.25	1.6908	27.6	(1,2,-3)
54.30	1.6895	27.5	(0,4,2)
61.63	1.5049	11.9	(0,0,4)
63.08	1.4738	16.7	(1,-2,-3)
63.08	1.4738	16.7	(1,2,3)

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Energy Properties

Formation Energy/atom

-1.68549

eV/atom

Energy/atom

-7.86770

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.1784

eV/atom

Volume/atom

11.30

Å³

c/a Ratio

2.1226

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.5591

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.063910

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

3.5594

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.807%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7788

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (5)

aaacinno aaadsbdf aaaeknrs aaaeuryw aaafxhyk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1063607

Reference Citation

The crystal structure and related material properties of CrPdO2 were obtained from the Materials Project database (MP-ID: mp-1063607, 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_CrPdO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94701806
_cell_length_b   10.19534798
_cell_length_c   6.25529487
_cell_angle_alpha   105.78519552
_cell_angle_beta   89.99999443
_cell_angle_gamma   90.00003142
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPdO2
_chemical_formula_sum   'Cr4 Pd4 O8'
_cell_volume   180.85805220
_cell_formula_units_Z   4
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
  Cr  Cr0  1  -0.00000000  0.75009043  0.50000861  1.0
  Cr  Cr1  1  0.50000000  -0.00006447  0.50000218  1.0
  Cr  Cr2  1  -0.00000000  0.25003369  0.49997526  1.0
  Cr  Cr3  1  0.50000000  0.49994684  0.50001316  1.0
  Pd  Pd4  1  -0.00000000  0.50004872  0.00007996  1.0
  Pd  Pd5  1  0.49999600  0.74996277  -0.00006878  1.0
  Pd  Pd6  1  0.00000100  0.00006392  0.00009546  1.0
  Pd  Pd7  1  0.50000100  0.24991311  -0.00010156  1.0
  O  O8  1  0.49999900  0.69450116  0.66597019  1.0
  O  O9  1  -0.00000000  0.94444946  0.66615878  1.0
  O  O10  1  0.50000100  0.19446018  0.66591789  1.0
  O  O11  1  -0.00000000  0.44443452  0.66612163  1.0
  O  O12  1  0.49999900  0.80557456  0.33387229  1.0
  O  O13  1  0.00000100  0.05549809  0.33404676  1.0
  O  O14  1  0.50000000  0.30554400  0.33384249  1.0
  O  O15  1  -0.00000000  0.55554102  0.33406770  1.0

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