LiBeO3
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-982975 · Space group: Pm-3m (#221)
Basic Information
Formula
LiBeO3
MP-ID
mp-982975
Elements
3
Sites
5
Density
2.4615
g/cm³
Volume
43.14
ų
Cell a
3.5072
Å
Cell b
3.5072
Å
Cell c
3.5072
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 7)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.40 | 3.5072 | 64.5 | (1,0,0) |
| 36.22 | 2.4800 | 3.8 | (1,1,0) |
| 44.76 | 2.0249 | 100.0 | (1,1,1) |
| 52.16 | 1.7536 | 66.9 | (2,0,0) |
| 58.88 | 1.5685 | 12.5 | (2,1,0) |
| 76.88 | 1.2400 | 30.9 | (2,2,0) |
| 82.51 | 1.1691 | 4.8 | (2,2,1) |
Energy Properties
Formation Energy/atom
-1.34661
eV/atom
Energy/atom
-5.44505
eV/atom
Energy above Hull
0.5701
eV/atom
Uncorrected Energy
-5.0329
eV/atom
Volume/atom
8.63
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
3.0303
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.070240
μB/ų
Elastic Properties
KVRH
112.446
GPa
GVRH
16.251
GPa
Young's Modulus E
46.512
GPa
Poisson Ratio ν
0.431
Pugh Ratio K/G
6.919
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
2.735
Lame λ
101.612
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
2.0936
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.198%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0769
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.644
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
2.7350
Homogeneous Poisson ν
0.4310
Debye Temperature
673.4
K
Sound Velocity
2,920.9
m/s
Homogeneity
0.4310
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-982975
Reference Citation
The crystal structure and related material properties of LiBeO3 were obtained from the Materials Project database (MP-ID: mp-982975, 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_LiBeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50724100
_cell_length_b 3.50724100
_cell_length_c 3.50724100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBeO3
_chemical_formula_sum 'Li1 Be1 O3'
_cell_volume 43.14165767
_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
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Be Be1 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
