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U(BiO2)4

High-Entropy Materials HEA

MP-ID: mp-676296 · Space group: Immm (#71)

Basic Information

Formula
U(BiO2)4
MP-ID
mp-676296
Elements
3
Sites
13
Density
9.2660
g/cm³
Volume
215.40
ų
Cell a
14.4303
Å
Cell b
14.4303
Å
Cell c
14.4303
Å
α Angle
164.69
°
β Angle
164.25
°
γ Angle
22.04
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
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
6.24 14.1642 2.6 (1,1,-1)
12.50 7.0821 4.5 (2,2,-2)
18.79 4.7214 1.2 (3,3,-3)
27.51 3.2427 100.0 (2,3,-3)
28.04 3.1819 97.2 (3,2,-3)
31.58 2.8329 25.8 (5,5,-5)
32.48 2.7569 51.1 (1,-1,0)
36.48 2.4627 1.1 (4,5,-5)
36.90 2.4357 1.8 (5,4,-5)
45.90 1.9772 16.4 (1,-1,1)
45.93 1.9757 61.7 (6,4,-5)
47.27 1.9228 15.1 (1,-1,-1)
53.79 1.7042 15.0 (7,8,-8)
54.10 1.6952 14.1 (8,7,-8)
54.65 1.6794 31.8 (1,4,-3)
55.57 1.6539 29.9 (4,1,-3)
56.41 1.6313 2.4 (8,6,-7)
56.78 1.6214 10.9 (4,6,-6)
57.97 1.5909 10.3 (6,4,-6)
62.33 1.4898 1.0 (9,7,-8)
65.95 1.4164 4.3 (10,10,-10)
67.09 1.3951 1.2 (9,10,-10)
68.01 1.3785 10.1 (2,-2,0)
73.60 1.2869 11.8 (6,9,-8)
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Energy Properties

Formation Energy/atom
-2.12140
eV/atom
Energy/atom
-7.23181
eV/atom
Energy above Hull
0.0669
eV/atom
Uncorrected Energy
-6.8090
eV/atom
Volume/atom
16.57
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0764
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.000350
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.615
Element Family
Metalloid-Nonmetal
Solute Fraction
0.385
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8587
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.1396
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
50.442%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7697
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7817
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-676296
Reference Citation

The crystal structure and related material properties of U(BiO2)4 were obtained from the Materials Project database (MP-ID: mp-676296, 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_U(BiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.43024984
_cell_length_b   14.43024984
_cell_length_c   14.43024984
_cell_angle_alpha   164.68531458
_cell_angle_beta   164.24921695
_cell_angle_gamma   22.03707185
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U(BiO2)4
_chemical_formula_sum   'U1 Bi4 O8'
_cell_volume   215.39904503
_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
  U  U0  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi1  1  0.59544600  0.59544600  0.00000000  1.0
  Bi  Bi2  1  0.20420000  0.20420000  0.00000000  1.0
  Bi  Bi3  1  0.79580000  0.79580000  0.00000000  1.0
  Bi  Bi4  1  0.40455400  0.40455400  0.00000000  1.0
  O  O5  1  0.14786700  0.64786700  0.50000000  1.0
  O  O6  1  0.74404000  0.24404000  0.50000000  1.0
  O  O7  1  0.95526700  0.45526700  0.50000000  1.0
  O  O8  1  0.45164100  0.95164100  0.50000000  1.0
  O  O9  1  0.54835900  0.04835900  0.50000000  1.0
  O  O10  1  0.04473300  0.54473300  0.50000000  1.0
  O  O11  1  0.25596000  0.75596000  0.50000000  1.0
  O  O12  1  0.85213300  0.35213300  0.50000000  1.0
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