LaGaO3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-9831 · Space group: Pm-3m (#221)
Basic Information
Formula
LaGaO3
MP-ID
mp-9831
Elements
3
Sites
5
Density
4.3783
g/cm³
Volume
97.33
ų
Cell a
4.5999
Å
Cell b
4.5999
Å
Cell c
4.5999
Å
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
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.30 | 4.5999 | 21.1 | (1,0,0) |
| 27.42 | 3.2526 | 100.0 | (1,1,0) |
| 39.17 | 2.3000 | 34.7 | (2,0,0) |
| 44.02 | 2.0571 | 9.3 | (2,1,0) |
| 48.48 | 1.8779 | 42.8 | (2,1,1) |
| 56.59 | 1.6263 | 22.1 | (2,2,0) |
| 60.37 | 1.5333 | 4.4 | (2,2,1) |
| 64.01 | 1.4546 | 18.7 | (3,1,0) |
| 70.98 | 1.3279 | 7.1 | (2,2,2) |
| 74.35 | 1.2758 | 1.9 | (3,2,0) |
| 77.67 | 1.2294 | 21.4 | (3,2,1) |
| 84.19 | 1.1500 | 3.3 | (4,0,0) |
| 87.42 | 1.1156 | 2.5 | (4,1,0) |
Energy Properties
Formation Energy/atom
-1.68666
eV/atom
Energy/atom
-6.24826
eV/atom
Energy above Hull
1.4438
eV/atom
Uncorrected Energy
-5.8361
eV/atom
Volume/atom
19.47
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0005
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.020550
μB/ų
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
0.6681
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.752%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9980
smaller = more stable mixing
VEC
3.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.927
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.374
Family
O-rich Multi-Component
Matrix Element
O · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9831
Reference Citation
The crystal structure and related material properties of LaGaO3 were obtained from the Materials Project database (MP-ID: mp-9831, 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_LaGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59990700
_cell_length_b 4.59990700
_cell_length_c 4.59990700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGaO3
_chemical_formula_sum 'La1 Ga1 O3'
_cell_volume 97.33009648
_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
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.50000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.50000000 0.00000000 1.0
