Basic Information
Formula
Os2RhO6
MP-ID
mp-3295550
Elements
3
Sites
36
Density
10.0127
g/cm³
Volume
384.33
ų
Cell a
6.3664
Å
Cell b
6.3664
Å
Cell c
10.4975
Å
α Angle
72.34
°
β Angle
72.34
°
γ Angle
90.01
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 18.72 | 4.7412 | 6.8 | (0,0,2) |
| 21.85 | 4.0671 | 10.1 | (1,-1,1) |
| 21.86 | 4.0667 | 5.0 | (1,1,2) |
| 21.86 | 4.0660 | 5.0 | (1,1,0) |
| 28.03 | 3.1832 | 100.0 | (0,2,1) |
| 28.03 | 3.1832 | 100.0 | (2,0,1) |
| 33.92 | 2.6430 | 1.5 | (0,2,3) |
| 33.92 | 2.6430 | 1.5 | (2,0,3) |
| 33.92 | 2.6426 | 1.5 | (0,2,-1) |
| 33.92 | 2.6426 | 1.5 | (2,0,-1) |
| 34.67 | 2.5870 | 46.7 | (1,1,4) |
| 34.68 | 2.5870 | 46.7 | (1,-1,3) |
| 34.68 | 2.5870 | 46.7 | (1,-1,-3) |
| 34.68 | 2.5865 | 46.6 | (1,1,-2) |
| 37.96 | 2.3706 | 1.2 | (0,0,4) |
| 40.05 | 2.2511 | 26.4 | (2,-2,0) |
| 40.06 | 2.2506 | 26.4 | (2,2,2) |
| 40.20 | 2.2431 | 1.1 | (0,2,4) |
| 40.20 | 2.2431 | 1.1 | (2,0,4) |
| 40.21 | 2.2427 | 1.1 | (0,2,-2) |
| 40.21 | 2.2427 | 1.1 | (2,0,-2) |
| 54.00 | 1.6982 | 16.9 | (1,-3,-4) |
| 54.00 | 1.6982 | 16.9 | (3,-1,4) |
| 54.00 | 1.6981 | 16.9 | (1,3,5) |
Energy Properties
Formation Energy/atom
-1.06968
eV/atom
Energy/atom
-19.50767
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.5077
eV/atom
Volume/atom
10.68
ų
c/a Ratio
1.6489
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.9849
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.005160
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.465%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5724
smaller = more stable mixing
VEC
5.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295550
Reference Citation
The crystal structure and related material properties of Os2RhO6 were obtained from the Materials Project database (MP-ID: mp-3295550, 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_Os2RhO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36639058
_cell_length_b 6.36640871
_cell_length_c 10.49752943
_cell_angle_alpha 72.34320672
_cell_angle_beta 72.34324665
_cell_angle_gamma 90.01324732
_symmetry_Int_Tables_number 1
_chemical_formula_structural Os2RhO6
_chemical_formula_sum 'Os8 Rh4 O24'
_cell_volume 384.33407522
_cell_formula_units_Z 4
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 0.24975978 0.74981738 0.50036973 1.0
Os Os1 1 0.74975120 0.24981434 0.50036381 1.0
Os Os2 1 0.08359600 0.58350676 0.83297673 1.0
Os Os3 1 0.58357109 0.08348754 0.83298148 1.0
Os Os4 1 0.49983345 0.49976427 0.00034567 1.0
Os Os5 1 0.99982919 0.99978059 0.00033243 1.0
Os Os6 1 0.33348765 0.33357888 0.33299213 1.0
Os Os7 1 0.83349334 0.83357506 0.33299411 1.0
Rh Rh8 1 0.41666313 0.91668124 0.16665827 1.0
Rh Rh9 1 0.16667216 0.16666762 0.66665968 1.0
Rh Rh10 1 0.91667494 0.41669800 0.16664516 1.0
Rh Rh11 1 0.66668221 0.66664736 0.66667745 1.0
O O12 1 0.73040960 0.91677364 0.16663993 1.0
O O13 1 0.23042440 0.41677874 0.16664755 1.0
O O14 1 0.10290016 0.91666428 0.16667755 1.0
O O15 1 0.60288667 0.41666551 0.16668642 1.0
O O16 1 0.16665936 0.85288935 0.66669551 1.0
O O17 1 0.66665340 0.35288886 0.66669534 1.0
O O18 1 0.16676476 0.48041306 0.66666164 1.0
O O19 1 0.66676144 0.98039296 0.66665579 1.0
O O20 1 0.55502784 0.75153702 0.49689290 1.0
O O21 1 0.05503671 0.25154959 0.49687803 1.0
O O22 1 0.38525446 0.58168668 0.83648761 1.0
O O23 1 0.88525478 0.08168966 0.83648187 1.0
O O24 1 0.94808793 0.75159930 0.49685558 1.0
O O25 1 0.44806321 0.25160998 0.49684555 1.0
O O26 1 0.77830092 0.58174629 0.83646899 1.0
O O27 1 0.27826984 0.08175455 0.83645384 1.0
O O28 1 0.33174680 0.02828800 0.33647306 1.0
O O29 1 0.83174279 0.52826529 0.33647228 1.0
O O30 1 0.00164020 0.69809700 0.99680878 1.0
O O31 1 0.50161161 0.19809768 0.99682732 1.0
O O32 1 0.00157392 0.30506694 0.99684704 1.0
O O33 1 0.50154865 0.80502589 0.99686364 1.0
O O34 1 0.33168416 0.63523957 0.33649817 1.0
O O35 1 0.83168424 0.13526708 0.33649198 1.0
