Navigation

HEAS Data Platform · Materials Science Database

RbAlO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-975427 · Space group: Pm-3m (#221)

Basic Information

Formula
RbAlO3
MP-ID
mp-975427
Elements
3
Sites
5
Density
4.3426
g/cm³
Volume
61.35
ų
Cell a
3.9441
Å
Cell b
3.9441
Å
Cell c
3.9441
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
Cubic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 12)
2θd (Å)Ihkl
22.54 3.9441 21.7 (1,0,0)
32.09 2.7889 100.0 (1,1,0)
39.58 2.2771 46.2 (1,1,1)
46.02 1.9720 48.4 (2,0,0)
51.83 1.7638 10.9 (2,1,0)
57.21 1.6102 39.4 (2,1,1)
67.13 1.3944 28.1 (2,2,0)
71.80 1.3147 5.7 (2,2,1)
76.36 1.2472 17.6 (3,1,0)
80.82 1.1892 13.1 (3,1,1)
85.24 1.1386 9.3 (2,2,2)
89.62 1.0939 2.9 (3,2,0)
Get direct link

Energy Properties

Formation Energy/atom
-1.92537
eV/atom
Energy/atom
-5.83937
eV/atom
Energy above Hull
0.3797
eV/atom
Uncorrected Energy
-5.4272
eV/atom
Volume/atom
12.27
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9975
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.032560
μB/ų

Elastic Properties

KVRH
112.414
GPa
GVRH
41.005
GPa
Young's Modulus E
109.679
GPa
Poisson Ratio ν
0.337
Pugh Ratio K/G
2.741
Vickers Hardness Est.
2.396
GPa
Ductility
Brittle
Anisotropy
0.025
Lame λ
85.077
GPa

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
62.340%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1183
smaller = more stable mixing
VEC
3.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
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
0.334
Family
O-rich Multi-Component
Matrix Element
O · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0250
Homogeneous Poisson ν
0.3370
Debye Temperature
806.4
K
Sound Velocity
3,449.0
m/s
Homogeneity
0.3370

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-975427
Reference Citation

The crystal structure and related material properties of RbAlO3 were obtained from the Materials Project database (MP-ID: mp-975427, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_RbAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94407000
_cell_length_b   3.94407000
_cell_length_c   3.94407000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbAlO3
_chemical_formula_sum   'Rb1 Al1 O3'
_cell_volume   61.35272302
_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
  Rb  Rb0  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.50000000  0.50000000  0.00000000  1.0
  O  O3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.50000000  1.0
Get direct link