BeGaO3
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-984722 · Space group: Pm-3m (#221)
Basic Information
Formula
BeGaO3
MP-ID
mp-984722
Elements
3
Sites
5
Density
5.0695
g/cm³
Volume
41.51
ų
Cell a
3.4625
Å
Cell b
3.4625
Å
Cell c
3.4625
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 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.73 | 3.4625 | 64.9 | (1,0,0) |
| 36.71 | 2.4484 | 85.2 | (1,1,0) |
| 45.37 | 1.9991 | 100.0 | (1,1,1) |
| 52.88 | 1.7313 | 54.4 | (2,0,0) |
| 59.72 | 1.5485 | 29.3 | (2,1,0) |
| 66.10 | 1.4136 | 32.2 | (2,1,1) |
| 78.06 | 1.2242 | 29.5 | (2,2,0) |
| 83.82 | 1.1542 | 14.2 | (2,2,1) |
| 89.51 | 1.0950 | 14.8 | (3,1,0) |
Energy Properties
Formation Energy/atom
-1.29228
eV/atom
Energy/atom
-5.61456
eV/atom
Energy above Hull
1.0848
eV/atom
Uncorrected Energy
-5.2024
eV/atom
Volume/atom
8.30
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0583
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001410
μB/ų
Elastic Properties
KVRH
168.059
GPa
GVRH
-6.455
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
0.519
Pugh Ratio K/G
-26.035
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-25.231
Lame λ
172.362
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
86.3345
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.409%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8607
smaller = more stable mixing
VEC
3.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.037
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
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-25.2310
Homogeneous Poisson ν
0.5190
Homogeneity
0.5190
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-984722
Reference Citation
The crystal structure and related material properties of BeGaO3 were obtained from the Materials Project database (MP-ID: mp-984722, 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_BeGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46252300
_cell_length_b 3.46252300
_cell_length_c 3.46252300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeGaO3
_chemical_formula_sum 'Be1 Ga1 O3'
_cell_volume 41.51241513
_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
Be Be0 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga1 1 0.00000000 0.00000000 0.00000000 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
