PrSmO2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-867735 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

PrSmO2

MP-ID

mp-867735

Elements

Sites

Density

8.2405

g/cm³

Volume

65.14

Å³

Cell a

6.3443

Cell b

6.3443

Cell c

6.3443

α Angle

32.39

β Angle

32.39

γ Angle

32.39

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 16)

2θ	d (Å)	I	hkl
29.75	3.0032	34.5	(2,2,2)
30.82	2.9015	92.0	(1,1,0)
35.43	2.5339	100.0	(2,1,1)
50.27	1.8149	35.1	(3,3,2)
51.66	1.7694	33.5	(1,0,-1)
59.51	1.5533	16.0	(4,3,3)
60.75	1.5245	28.9	(3,2,1)
61.37	1.5107	13.7	(2,0,0)
61.78	1.5016	5.9	(4,4,4)
64.20	1.4507	16.9	(2,2,0)
74.96	1.2670	10.4	(4,2,2)
81.03	1.1867	7.0	(5,5,4)
82.66	1.1673	6.4	(4,4,2)
84.29	1.1489	11.7	(2,1,-1)
84.65	1.1449	14.7	(5,4,3)
86.81	1.1219	14.7	(3,1,0)

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Energy Properties

Formation Energy/atom

-3.09289

eV/atom

Energy/atom

-7.94538

eV/atom

Energy above Hull

0.0978

eV/atom

Uncorrected Energy

-7.6019

eV/atom

Volume/atom

16.29

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

K_VRH

113.333

GPa

G_VRH

64.272

GPa

Young's Modulus E

162.162

GPa

Poisson Ratio ν

0.262

Pugh Ratio K/G

1.763

Vickers Hardness Est.

8.763

GPa

Ductility

Brittle

Anisotropy

0.923

Lame λ

70.485

GPa

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

1.1451

smaller = more stable mixing

VEC

4.250

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

0.363

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9230

Homogeneous Poisson ν

0.2620

Homogeneity

0.2620

Related Tasks

Related computation task IDs (5)

aaadnwps aaadulsn aaadycko aaaesmpd aaafxelv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867735

Reference Citation

The crystal structure and related material properties of PrSmO2 were obtained from the Materials Project database (MP-ID: mp-867735, 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_PrSmO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34428921
_cell_length_b   6.34428921
_cell_length_c   6.34428924
_cell_angle_alpha   32.38904765
_cell_angle_beta   32.38904765
_cell_angle_gamma   32.38904836
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrSmO2
_chemical_formula_sum   'Pr1 Sm1 O2'
_cell_volume   65.14153515
_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
  Sm  Sm1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.26303200  0.26303200  0.26303200  1.0
  O  O3  1  0.73696800  0.73696800  0.73696800  1.0

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