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Rb3TmIr2O9

High-Entropy Materials HEA

MP-ID: mp-3291593 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Rb3TmIr2O9
MP-ID
mp-3291593
Elements
4
Sites
30
Density
7.0867
g/cm³
Volume
446.97
ų
Cell a
5.9896
Å
Cell b
5.9882
Å
Cell c
14.3907
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.01
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.18 4.8795 49.8 (1,0,-1,1)
18.18 4.8795 49.8 (1,-1,0,1)
18.18 4.8785 49.9 (0,1,-1,1)
21.12 4.2076 15.6 (1,0,-1,2)
21.12 4.2075 15.6 (1,-1,0,2)
21.12 4.2069 15.4 (0,1,-1,2)
24.75 3.5977 9.2 (0,0,0,4)
29.83 2.9948 100.0 (2,-1,-1,0)
29.84 2.9941 99.9 (1,1,-2,0)
29.84 2.9941 99.9 (1,-2,1,0)
30.23 2.9562 68.2 (1,0,-1,4)
30.23 2.9562 68.2 (1,-1,0,4)
30.24 2.9559 68.0 (0,1,-1,4)
35.16 2.5523 4.2 (2,0,-2,1)
35.16 2.5523 4.2 (2,-2,0,1)
35.17 2.5517 4.2 (0,2,-2,1)
35.68 2.5166 18.5 (1,0,-1,5)
35.68 2.5166 18.5 (1,-1,0,5)
35.68 2.5165 18.7 (0,1,-1,5)
37.50 2.3985 1.2 (0,0,0,6)
39.14 2.3017 5.4 (2,-1,-1,4)
39.14 2.3014 5.4 (1,1,-2,4)
39.14 2.3014 5.4 (1,-2,1,4)
39.50 2.2813 2.7 (2,0,-2,3)
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Energy Properties

Formation Energy/atom
-1.66002
eV/atom
Energy/atom
-17.35237
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.3524
eV/atom
Volume/atom
14.90
ų
c/a Ratio
2.4026

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.4217
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.009890
μB/ų

Elastic Properties

Elastic data not available

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
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0776
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9589
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
62.618%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0954
smaller = more stable mixing
VEC
4.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7773
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291593
Reference Citation

The crystal structure and related material properties of Rb3TmIr2O9 were obtained from the Materials Project database (MP-ID: mp-3291593, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Rb3TmIr2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98961594
_cell_length_b   5.98823519
_cell_length_c   14.39067354
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00731530
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3TmIr2O9
_chemical_formula_sum   'Rb6 Tm2 Ir4 O18'
_cell_volume   446.96916042
_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  0.66686306  0.33372598  0.10045607  1.0
  Rb  Rb1  1  0.00037887  0.00075466  0.25000000  1.0
  Rb  Rb2  1  0.66686306  0.33372598  0.39954393  1.0
  Rb  Rb3  1  0.33313794  0.66627402  0.60045607  1.0
  Rb  Rb4  1  0.99962013  0.99924534  0.75000000  1.0
  Rb  Rb5  1  0.33313794  0.66627402  0.89954393  1.0
  Tm  Tm6  1  0.00000000  0.00000000  0.00000000  1.0
  Tm  Tm7  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir8  1  0.33354436  0.66708806  0.15133419  1.0
  Ir  Ir9  1  0.33354436  0.66708806  0.34866581  1.0
  Ir  Ir10  1  0.66645664  0.33291194  0.65133419  1.0
  Ir  Ir11  1  0.66645664  0.33291194  0.84866481  1.0
  O  O12  1  0.17805698  0.35610913  0.08235231  1.0
  O  O13  1  0.17809044  0.82254990  0.08243783  1.0
  O  O14  1  0.64445884  0.82254880  0.08243775  1.0
  O  O15  1  0.06408738  0.53237175  0.25000000  1.0
  O  O16  1  0.46828374  0.53237037  0.25000000  1.0
  O  O17  1  0.46833112  0.93666357  0.25000000  1.0
  O  O18  1  0.17809044  0.82254990  0.41756317  1.0
  O  O19  1  0.64445884  0.82254880  0.41756325  1.0
  O  O20  1  0.17805698  0.35610913  0.41764669  1.0
  O  O21  1  0.82194402  0.64388987  0.58235331  1.0
  O  O22  1  0.35554216  0.17745420  0.58243775  1.0
  O  O23  1  0.82191256  0.17745310  0.58243783  1.0
  O  O24  1  0.53167088  0.06333543  0.75000000  1.0
  O  O25  1  0.53171726  0.46762963  0.75000000  1.0
  O  O26  1  0.93591162  0.46762825  0.75000000  1.0
  O  O27  1  0.35554216  0.17745420  0.91756325  1.0
  O  O28  1  0.82191256  0.17745310  0.91756317  1.0
  O  O29  1  0.82194402  0.64388987  0.91764769  1.0
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