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Rb2U2O5

High-Entropy Materials HEA

MP-ID: mp-867940 · Space group: P4/mmm (#123)

Basic Information

Formula
Rb2U2O5
MP-ID
mp-867940
Elements
3
Sites
9
Density
6.9593
g/cm³
Volume
173.46
ų
Cell a
4.3701
Å
Cell b
4.3701
Å
Cell c
9.0832
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.74 9.0831 1.7 (0,0,1)
19.55 4.5416 17.5 (0,0,2)
20.32 4.3701 26.0 (1,0,0)
22.58 3.9380 1.2 (1,0,1)
28.34 3.1490 100.0 (1,0,2)
28.89 3.0901 43.0 (1,1,0)
35.13 2.5548 5.9 (1,1,2)
39.69 2.2708 13.2 (0,0,4)
41.32 2.1850 25.0 (2,0,0)
44.99 2.0150 6.3 (1,0,4)
46.10 1.9690 7.8 (2,0,2)
46.47 1.9544 6.5 (2,1,0)
49.83 1.8298 18.9 (1,1,4)
50.86 1.7952 40.9 (2,1,2)
54.72 1.6775 1.4 (1,0,5)
58.63 1.5745 16.5 (2,0,4)
58.98 1.5661 1.3 (1,1,5)
59.86 1.5451 8.2 (2,2,0)
62.72 1.4813 4.9 (2,1,4)
63.61 1.4627 3.0 (2,2,2)
63.91 1.4567 1.3 (3,0,0)
65.22 1.4305 8.8 (1,0,6)
67.53 1.3871 9.1 (3,0,2)
67.82 1.3819 8.4 (3,1,0)
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Energy Properties

Formation Energy/atom
-2.97858
eV/atom
Energy/atom
-8.45455
eV/atom
Energy above Hull
0.1074
eV/atom
Uncorrected Energy
-8.0729
eV/atom
Volume/atom
19.27
ų
c/a Ratio
2.0785

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.8722
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.022320
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9950
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2727
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
60.087%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1776
smaller = more stable mixing
VEC
3.143
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9057
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-867940
Reference Citation

The crystal structure and related material properties of Rb2U2O5 were obtained from the Materials Project database (MP-ID: mp-867940, 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_Rb2U2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37006200
_cell_length_b   4.37006200
_cell_length_c   9.08314500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2U2O5
_chemical_formula_sum   'Rb2 U2 O5'
_cell_volume   173.46483376
_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
  Rb  Rb0  1  0.50000000  0.50000000  0.00000000  1.0
  Rb  Rb1  1  0.50000000  0.50000000  0.50000000  1.0
  U  U2  1  0.00000000  0.00000000  0.73848000  1.0
  U  U3  1  0.00000000  0.00000000  0.26152000  1.0
  O  O4  1  0.50000000  0.00000000  0.76059000  1.0
  O  O5  1  0.50000000  0.00000000  0.23941000  1.0
  O  O6  1  0.00000000  0.00000000  0.50000000  1.0
  O  O7  1  0.00000000  0.50000000  0.76059000  1.0
  O  O8  1  0.00000000  0.50000000  0.23941000  1.0
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