LaNiO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1075921 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

LaNiO3

MP-ID

mp-1075921

Elements

Sites

Density

7.1076

g/cm³

Volume

57.38

Å³

Cell a

3.8570

Cell b

3.8570

Cell c

3.8570

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
23.06	3.8570	9.9	(1,0,0)
32.84	2.7273	100.0	(1,1,0)
40.51	2.2268	15.6	(1,1,1)
47.13	1.9285	32.0	(2,0,0)
53.09	1.7249	5.2	(2,1,0)
58.63	1.5746	38.0	(2,1,1)
68.85	1.3637	18.7	(2,2,0)
73.69	1.2857	2.8	(2,2,1)
78.40	1.2197	16.2	(3,1,0)
83.04	1.1629	5.0	(3,1,1)
87.64	1.1134	6.4	(2,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.43653

eV/atom

Energy/atom

-7.54853

eV/atom

Energy above Hull

0.0359

eV/atom

Uncorrected Energy

-6.6281

eV/atom

Volume/atom

11.48

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9978

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017390

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

1.0157

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.775%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9819

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.800

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.550

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (5)

aaacjfpz aaaduoaw aaadycch aaaesfjx aaafxdue

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075921

Reference Citation

The crystal structure and related material properties of LaNiO3 were obtained from the Materials Project database (MP-ID: mp-1075921, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LaNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85699900
_cell_length_b   3.85699900
_cell_length_c   3.85699900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNiO3
_chemical_formula_sum   'La1 Ni1 O3'
_cell_volume   57.37841916
_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
  La  La0  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

Get direct link