PrNdO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867722 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

PrNdO2

MP-ID

mp-867722

Elements

Sites

Density

8.0320

g/cm³

Volume

65.57

Å³

Cell a

6.2586

Cell b

6.2586

Cell c

6.2586

α Angle

33.24

β Angle

33.24

γ Angle

33.24

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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 23)

2θ	d (Å)	I	hkl
30.26	2.9537	31.5	(2,2,2)
30.55	2.9264	91.6	(1,1,0)
35.33	2.5402	100.0	(2,1,1)
50.64	1.8024	34.7	(3,3,2)
51.02	1.7900	11.4	(1,-1,0)
51.02	1.7900	22.8	(1,0,-1)
60.14	1.5386	14.4	(4,3,3)
60.48	1.5308	9.4	(3,1,2)
60.48	1.5308	18.7	(3,2,1)
60.64	1.5270	9.2	(2,0,0)
60.64	1.5270	4.6	(0,0,2)
62.93	1.4769	5.8	(4,4,4)
63.59	1.4632	17.2	(2,2,0)
74.74	1.2701	10.5	(4,2,2)
82.27	1.1720	6.2	(5,5,4)
82.71	1.1668	4.0	(4,2,4)
82.71	1.1668	2.0	(4,4,2)
83.15	1.1617	3.9	(2,-1,1)
83.15	1.1617	7.8	(2,1,-1)
85.18	1.1392	9.9	(5,3,4)
85.18	1.1392	5.0	(5,4,3)
85.77	1.1329	5.0	(3,0,1)
85.77	1.1329	9.9	(3,1,0)

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Energy Properties

Formation Energy/atom

-3.05513

eV/atom

Energy/atom

-7.92001

eV/atom

Energy above Hull

0.0853

eV/atom

Uncorrected Energy

-7.5765

eV/atom

Volume/atom

16.39

Å³

c/a Ratio

1.0000

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 · 0.500

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.020%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1525

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.412

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (5)

aaadaspk aaadnxfb aaadwmoo aaaesggl aaafsmoq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867722

Reference Citation

The crystal structure and related material properties of PrNdO2 were obtained from the Materials Project database (MP-ID: mp-867722, 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_PrNdO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25854825
_cell_length_b   6.25854825
_cell_length_c   6.25854836
_cell_angle_alpha   33.23804931
_cell_angle_beta   33.23804931
_cell_angle_gamma   33.23805256
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrNdO2
_chemical_formula_sum   'Pr1 Nd1 O2'
_cell_volume   65.56712365
_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
  Pr  Pr0  1  0.50000000  0.50000000  0.50000000  1.0
  Nd  Nd1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.25628700  0.25628700  0.25628700  1.0
  O  O3  1  0.74371300  0.74371300  0.74371300  1.0

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