LaAlO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1182592 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

LaAlO3

MP-ID

mp-1182592

Elements

Sites

Density

2.8397

g/cm³

Volume

125.07

Å³

Cell a

4.7314

Cell b

6.3984

Cell c

4.7618

α Angle

89.33

β Angle

119.79

γ Angle

91.36

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
13.84	6.3967	100.0	(0,1,0)
21.50	4.1325	29.3	(0,0,1)
21.65	4.1053	57.6	(1,0,0)
25.54	3.4877	14.8	(1,-1,0)
25.66	3.4712	14.6	(0,1,1)
26.03	3.4232	14.1	(1,1,0)
27.90	3.1983	33.7	(0,2,0)
35.22	2.5485	16.7	(1,-2,0)
35.49	2.5293	16.3	(0,2,1)
35.95	2.4983	15.8	(1,2,0)
37.79	2.3806	13.8	(1,0,1)
38.05	2.3651	6.8	(2,0,-1)
40.26	2.2399	4.7	(1,-1,1)
40.34	2.2356	2.3	(2,-1,-1)
40.59	2.2225	2.3	(1,1,1)
40.59	2.2225	2.3	(1,1,-2)
41.00	2.2014	2.2	(2,1,-1)
42.39	2.1322	5.7	(0,3,0)
43.81	2.0663	9.2	(0,0,2)
44.12	2.0527	18.0	(2,0,0)
46.17	1.9663	4.3	(2,-1,0)
46.17	1.9663	4.3	(2,-1,-2)
46.17	1.9662	8.7	(0,1,2)
46.75	1.9429	4.2	(2,1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.81722

eV/atom

Energy/atom

-5.52231

eV/atom

Energy above Hull

2.9053

eV/atom

Uncorrected Energy

-5.1101

eV/atom

Volume/atom

25.01

Å³

c/a Ratio

1.0064

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.5110

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004090

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

0.5954

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.932%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0341

smaller = more stable mixing

VEC

3.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.080

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (1)

aaaefxpr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1182592

Reference Citation

The crystal structure and related material properties of LaAlO3 were obtained from the Materials Project database (MP-ID: mp-1182592, 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_LaAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73142022
_cell_length_b   6.39844200
_cell_length_c   4.76175457
_cell_angle_alpha   89.32638111
_cell_angle_beta   119.78947951
_cell_angle_gamma   91.35596217
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAlO3
_chemical_formula_sum   'La1 Al1 O3'
_cell_volume   125.07172858
_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  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.00000000  0.50000000  0.00000000  1.0
  O  O2  1  0.50000000  0.00000000  0.00000000  1.0
  O  O3  1  0.00000000  0.00000000  0.50000000  1.0
  O  O4  1  0.50000000  0.00000000  0.50000000  1.0

Get direct link