EuNiO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-977412 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

EuNiO3

MP-ID

mp-977412

Elements

Sites

Density

7.8743

g/cm³

Volume

54.55

Å³

Cell a

3.7924

Cell b

3.7924

Cell c

3.7924

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
23.46	3.7925	13.8	(1,0,0)
33.41	2.6817	100.0	(1,1,0)
41.23	2.1896	16.9	(1,1,1)
47.98	1.8962	30.4	(2,0,0)
54.07	1.6960	7.1	(2,1,0)
59.73	1.5483	37.7	(2,1,1)
70.19	1.3408	17.9	(2,2,0)
75.15	1.2642	3.9	(3,0,0)
80.01	1.1993	16.4	(3,1,0)
84.78	1.1435	5.7	(3,1,1)
89.53	1.0948	6.3	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.00338

eV/atom

Energy/atom

-8.18581

eV/atom

Energy above Hull

0.2077

eV/atom

Uncorrected Energy

-7.2654

eV/atom

Volume/atom

10.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9729

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.127840

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

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.282%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9504

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.396

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (5)

aaacjgkp aaadutqy aaadxyyr aaaetdch aaafsmnp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977412

Reference Citation

The crystal structure and related material properties of EuNiO3 were obtained from the Materials Project database (MP-ID: mp-977412, 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_EuNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79244500
_cell_length_b   3.79244500
_cell_length_c   3.79244500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   EuNiO3
_chemical_formula_sum   'Eu1 Ni1 O3'
_cell_volume   54.54536766
_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
  Eu  Eu0  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.50000000  0.00000000  0.00000000  1.0
  O  O3  1  0.00000000  0.50000000  0.00000000  1.0
  O  O4  1  0.00000000  0.00000000  0.50000000  1.0

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