ReOsO6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3202336 · Space group: Fm-3m (#225)
Basic Information
Formula
ReOsO6
MP-ID
mp-3202336
Elements
3
Sites
8
Density
7.4025
g/cm³
Volume
105.98
ų
Cell a
5.3118
Å
Cell b
5.3118
Å
Cell c
5.3118
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.69 | 3.7560 | 50.0 | (1,1,0) |
| 23.69 | 3.7560 | 100.0 | (1,0,1) |
| 33.75 | 2.6559 | 83.8 | (2,1,1) |
| 41.65 | 2.1685 | 21.2 | (2,2,2) |
| 48.47 | 1.8780 | 28.5 | (2,2,0) |
| 54.64 | 1.6797 | 60.5 | (3,2,1) |
| 60.37 | 1.5334 | 33.7 | (3,3,2) |
| 70.98 | 1.3280 | 5.7 | (4,2,2) |
| 70.98 | 1.3280 | 11.5 | (2,4,2) |
| 76.01 | 1.2520 | 26.3 | (3,3,0) |
| 76.01 | 1.2520 | 1.9 | (1,-3,0) |
| 80.94 | 1.1878 | 15.1 | (4,3,1) |
| 85.80 | 1.1325 | 2.6 | (4,2,0) |
| 85.80 | 1.1325 | 7.7 | (4,0,2) |
Energy Properties
Formation Energy/atom
-1.33971
eV/atom
Energy/atom
-18.99359
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.9936
eV/atom
Volume/atom
13.25
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
6.9059
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.662%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6065
smaller = more stable mixing
VEC
4.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.785
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.664
Family
O-rich Multi-Component
Matrix Element
O · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202336
Reference Citation
The crystal structure and related material properties of ReOsO6 were obtained from the Materials Project database (MP-ID: mp-3202336, 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_ReOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31180927
_cell_length_b 5.31180917
_cell_length_c 5.31180913
_cell_angle_alpha 60.00000024
_cell_angle_beta 60.00000083
_cell_angle_gamma 59.99999645
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReOsO6
_chemical_formula_sum 'Re1 Os1 O6'
_cell_volume 105.97718810
_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
Re Re0 1 0.50000000 0.50000000 0.50000000 1.0
Os Os1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.74944588 0.74944588 0.25055412 1.0
O O3 1 0.25055412 0.25055412 0.74944588 1.0
O O4 1 0.74944588 0.25055412 0.74944588 1.0
O O5 1 0.74944588 0.25055412 0.25055412 1.0
O O6 1 0.25055412 0.74944588 0.74944588 1.0
O O7 1 0.25055412 0.74944588 0.25055412 1.0
