BOsO3
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-984553 · Space group: Pm-3m (#221)
Basic Information
Formula
BOsO3
MP-ID
mp-984553
Elements
3
Sites
5
Density
10.4530
g/cm³
Volume
39.56
ų
Cell a
3.4074
Å
Cell b
3.4074
Å
Cell c
3.4074
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.15 | 3.4074 | 100.0 | (1,0,0) |
| 37.32 | 2.4094 | 99.4 | (1,1,0) |
| 46.14 | 1.9673 | 58.5 | (1,1,1) |
| 53.81 | 1.7037 | 30.7 | (2,0,0) |
| 60.78 | 1.5238 | 43.2 | (2,1,0) |
| 67.31 | 1.3911 | 37.3 | (2,1,1) |
| 79.57 | 1.2047 | 18.5 | (2,2,0) |
| 85.49 | 1.1358 | 22.0 | (3,0,0) |
Energy Properties
Formation Energy/atom
-0.22444
eV/atom
Energy/atom
-6.77456
eV/atom
Energy above Hull
1.7791
eV/atom
Uncorrected Energy
-6.3624
eV/atom
Volume/atom
7.91
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
0.0105
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000260
μB/ų
Elastic Properties
KVRH
286.217
GPa
GVRH
59.980
GPa
Young's Modulus E
168.191
GPa
Poisson Ratio ν
0.402
Pugh Ratio K/G
4.772
Vickers Hardness Est.
0.525
GPa
Ductility
Brittle
Anisotropy
33.087
Lame λ
246.230
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
0.200
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
5.3773
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
36.289%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6486
smaller = more stable mixing
VEC
4.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.710
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
Interstitial Alloy
Matrix Element
O · 0.600
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
33.0870
Homogeneous Poisson ν
0.4020
Debye Temperature
435.1
K
Sound Velocity
2,712.4
m/s
Homogeneity
0.4020
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-984553
Reference Citation
The crystal structure and related material properties of BOsO3 were obtained from the Materials Project database (MP-ID: mp-984553, 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_BOsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40741900
_cell_length_b 3.40741900
_cell_length_c 3.40741900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BOsO3
_chemical_formula_sum 'B1 Os1 O3'
_cell_volume 39.56185275
_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
B B0 1 0.00000000 0.00000000 0.00000000 1.0
Os Os1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.00000000 0.00000000 0.50000000 1.0
O O3 1 0.00000000 0.50000000 0.00000000 1.0
O O4 1 0.50000000 0.00000000 0.00000000 1.0
