Os5RuO12
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3294697 · Space group: Cmmm (#65)
Basic Information
Formula
Os5RuO12
MP-ID
mp-3294697
Elements
3
Sites
18
Density
10.7373
g/cm³
Volume
192.42
ų
Cell a
4.4829
Å
Cell b
4.4829
Å
Cell c
9.5749
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.11
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 9.24 | 9.5749 | 3.1 | (0,0,1) |
| 19.80 | 4.4829 | 1.4 | (1,0,0) |
| 21.89 | 4.0599 | 2.3 | (1,0,1) |
| 27.25 | 3.2723 | 1.7 | (1,0,2) |
| 28.12 | 3.1729 | 51.7 | (1,-1,0) |
| 28.18 | 3.1668 | 51.3 | (1,1,0) |
| 34.50 | 2.6000 | 100.0 | (1,0,3) |
| 40.07 | 2.2502 | 2.3 | (1,-1,3) |
| 40.23 | 2.2414 | 28.2 | (2,0,0) |
| 53.98 | 1.6986 | 17.8 | (2,-1,3) |
| 53.98 | 1.6986 | 17.8 | (1,-2,3) |
| 54.05 | 1.6967 | 35.2 | (2,1,3) |
| 57.77 | 1.5958 | 8.9 | (0,0,6) |
| 58.15 | 1.5865 | 7.7 | (2,-2,0) |
| 58.27 | 1.5834 | 7.7 | (2,2,0) |
| 65.47 | 1.4257 | 9.5 | (1,-1,6) |
| 65.50 | 1.4251 | 9.5 | (1,1,6) |
| 65.84 | 1.4184 | 8.2 | (3,-1,0) |
| 65.93 | 1.4168 | 4.1 | (3,1,0) |
| 65.93 | 1.4168 | 4.1 | (1,3,0) |
| 69.45 | 1.3533 | 19.4 | (3,0,3) |
| 72.74 | 1.3000 | 10.9 | (2,0,6) |
| 83.35 | 1.1594 | 8.0 | (3,-2,3) |
| 83.51 | 1.1576 | 8.0 | (3,2,3) |
Energy Properties
Formation Energy/atom
-1.05533
eV/atom
Energy/atom
-21.16761
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.1676
eV/atom
Volume/atom
10.69
ų
c/a Ratio
2.1359
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0104
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7867
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.5406
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.530%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5845
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7161
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.653
Family
O-rich Multi-Component
Matrix Element
O · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294697
Reference Citation
The crystal structure and related material properties of Os5RuO12 were obtained from the Materials Project database (MP-ID: mp-3294697, 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_Os5RuO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48289474
_cell_length_b 4.48289468
_cell_length_c 9.57489611
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.11059407
_symmetry_Int_Tables_number 1
_chemical_formula_structural Os5RuO12
_chemical_formula_sum 'Os5 Ru1 O12'
_cell_volume 192.42005674
_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
Os Os0 1 0.00000000 0.00000000 0.33209276 1.0
Os Os1 1 0.00000000 0.00000000 0.66790724 1.0
Os Os2 1 0.50000000 0.50000000 0.16522076 1.0
Os Os3 1 0.50000000 0.50000000 0.50000000 1.0
Os Os4 1 0.50000000 0.50000000 0.83477924 1.0
Ru Ru5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.19138042 0.19138042 0.50000000 1.0
O O7 1 0.19446612 0.19446612 0.16788113 1.0
O O8 1 0.19446612 0.19446612 0.83211887 1.0
O O9 1 0.69224095 0.30775905 0.33321788 1.0
O O10 1 0.69224095 0.30775905 0.66678212 1.0
O O11 1 0.69001052 0.30998948 0.00000000 1.0
O O12 1 0.30998948 0.69001052 0.00000000 1.0
O O13 1 0.30775905 0.69224095 0.33321788 1.0
O O14 1 0.30775905 0.69224095 0.66678212 1.0
O O15 1 0.80553388 0.80553388 0.16788113 1.0
O O16 1 0.80553388 0.80553388 0.83211887 1.0
O O17 1 0.80861958 0.80861958 0.50000000 1.0
