Basic Information
Formula
RbOsO3
MP-ID
mp-998602
Elements
3
Sites
10
Density
6.7127
g/cm³
Volume
160.15
ų
Cell a
5.4697
Å
Cell b
5.4833
Å
Cell c
6.9276
Å
α Angle
66.79
°
β Angle
66.84
°
γ Angle
59.91
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.35 | 6.1711 | 100.0 | (0,0,1) |
| 19.31 | 4.5968 | 6.3 | (0,1,0) |
| 19.32 | 4.5935 | 6.3 | (1,1,1) |
| 19.35 | 4.5873 | 6.3 | (1,0,0) |
| 21.02 | 4.2266 | 29.1 | (1,1,0) |
| 21.05 | 4.2211 | 28.9 | (0,1,1) |
| 21.10 | 4.2109 | 29.6 | (1,0,1) |
| 26.90 | 3.3142 | 40.1 | (0,1,-1) |
| 26.92 | 3.3120 | 40.4 | (1,0,-1) |
| 26.94 | 3.3090 | 39.8 | (1,1,2) |
| 28.94 | 3.0855 | 39.0 | (0,0,2) |
| 30.59 | 2.9225 | 12.8 | (1,1,-1) |
| 30.64 | 2.9180 | 12.8 | (0,1,2) |
| 30.68 | 2.9137 | 12.7 | (1,0,2) |
| 32.66 | 2.7416 | 47.0 | (1,2,1) |
| 32.75 | 2.7348 | 47.0 | (2,1,1) |
| 32.75 | 2.7347 | 46.9 | (1,-1,0) |
| 35.82 | 2.5072 | 10.1 | (1,2,0) |
| 35.87 | 2.5038 | 3.1 | (1,2,2) |
| 35.88 | 2.5026 | 3.2 | (2,1,0) |
| 35.91 | 2.5008 | 10.2 | (1,-1,-1) |
| 35.93 | 2.4996 | 3.1 | (1,-1,1) |
| 35.95 | 2.4980 | 10.1 | (2,1,2) |
| 39.20 | 2.2984 | 3.2 | (0,2,0) |
Energy Properties
Formation Energy/atom
-1.61080
eV/atom
Energy/atom
-7.02116
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.2729
eV/atom
Volume/atom
16.01
ų
c/a Ratio
1.2666
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.8155
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.011340
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
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
62.655%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0414
smaller = more stable mixing
VEC
4.200
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
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998602
Reference Citation
The crystal structure and related material properties of RbOsO3 were obtained from the Materials Project database (MP-ID: mp-998602, 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_RbOsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46965664
_cell_length_b 5.48328064
_cell_length_c 6.92761349
_cell_angle_alpha 66.78673358
_cell_angle_beta 66.84335152
_cell_angle_gamma 59.91492004
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbOsO3
_chemical_formula_sum 'Rb2 Os2 O6'
_cell_volume 160.14665193
_cell_formula_units_Z 2
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 0.86370503 0.86203225 0.41192848 1.0
Rb Rb1 1 0.13629862 0.13796748 0.58806626 1.0
Os Os2 1 0.66525903 0.66609215 0.00247962 1.0
Os Os3 1 0.33473901 0.33390356 0.99752753 1.0
O O4 1 0.46719483 0.64918739 0.82716335 1.0
O O5 1 0.05497891 0.46615138 0.82789904 1.0
O O6 1 0.64927651 0.05524335 0.82717891 1.0
O O7 1 0.53278229 0.35079420 0.17283834 1.0
O O8 1 0.35070624 0.94479731 0.17282061 1.0
O O9 1 0.94506354 0.53382593 0.17209986 1.0
