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ZrU9O20

High-Entropy Materials HEA

MP-ID: mp-766289 · Space group: P-1 (#2)

Basic Information

Formula
ZrU9O20
MP-ID
mp-766289
Elements
3
Sites
30
Density
10.8035
g/cm³
Volume
392.48
ų
Cell a
6.6060
Å
Cell b
7.6310
Å
Cell c
8.5295
Å
α Angle
102.92
°
β Angle
97.43
°
γ Angle
106.78
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.88 8.1320 2.5 (0,0,1)
12.60 7.0246 1.9 (0,1,0)
14.22 6.2302 1.7 (0,1,-1)
14.32 6.1866 1.5 (1,0,0)
15.67 5.6552 1.3 (1,-1,0)
16.10 5.5058 1.4 (1,0,-1)
19.75 4.4942 1.0 (1,0,1)
28.66 3.1151 100.0 (1,-2,-1)
28.66 3.1151 100.0 (0,2,-2)
28.66 3.1142 100.0 (2,0,-1)
28.67 3.1138 99.9 (1,0,2)
33.21 2.6974 48.6 (1,2,0)
33.21 2.6974 48.6 (1,0,-3)
33.22 2.6971 48.6 (2,-2,1)
47.67 1.9078 33.1 (1,-4,1)
47.68 1.9074 33.0 (2,2,-3)
47.68 1.9073 33.0 (3,-2,-2)
47.68 1.9073 33.0 (0,2,3)
47.69 1.9072 33.0 (1,-2,4)
47.70 1.9068 33.0 (3,0,1)
56.57 1.6268 15.6 (1,4,-2)
56.57 1.6268 15.6 (0,4,1)
56.58 1.6267 15.6 (3,-4,0)
56.58 1.6267 15.6 (2,-4,3)
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Energy Properties

Formation Energy/atom
-3.73277
eV/atom
Energy/atom
-10.70376
eV/atom
Energy above Hull
0.0240
eV/atom
Uncorrected Energy
-10.2458
eV/atom
Volume/atom
13.08
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
17.9999
μB
Mag. Ordering
FM
Mag. Sites
9
Magnetization/Volume
0.045860
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
0.7449
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1929
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.754%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9735
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6780
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-766289
Reference Citation

The crystal structure and related material properties of ZrU9O20 were obtained from the Materials Project database (MP-ID: mp-766289, 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_ZrU9O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.60598200
_cell_length_b   7.63099197
_cell_length_c   8.52948593
_cell_angle_alpha   102.92273861
_cell_angle_beta   97.43138934
_cell_angle_gamma   106.78101042
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrU9O20
_chemical_formula_sum   'Zr1 U9 O20'
_cell_volume   392.47845497
_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
  Zr  Zr0  1  0.00000000  0.00000000  0.00000000  1.0
  U  U1  1  0.00000000  0.50000000  0.00000000  1.0
  U  U2  1  0.40057500  0.80131800  0.80123800  1.0
  U  U3  1  0.39799300  0.29851900  0.80082900  1.0
  U  U4  1  0.80099400  0.10016100  0.60202300  1.0
  U  U5  1  0.80103000  0.60139000  0.60177800  1.0
  U  U6  1  0.19897000  0.39861000  0.39822200  1.0
  U  U7  1  0.19900600  0.89983900  0.39797700  1.0
  U  U8  1  0.60200700  0.70148100  0.19917100  1.0
  U  U9  1  0.59942500  0.19868200  0.19876200  1.0
  O  O10  1  0.34123800  0.07243800  0.95154000  1.0
  O  O11  1  0.34907600  0.57541300  0.94947800  1.0
  O  O12  1  0.04935300  0.21933600  0.85422300  1.0
  O  O13  1  0.04978800  0.73236900  0.85429500  1.0
  O  O14  1  0.44967000  0.52550000  0.65033300  1.0
  O  O15  1  0.45089400  0.02482200  0.65087500  1.0
  O  O16  1  0.75222800  0.37558200  0.75117900  1.0
  O  O17  1  0.75661400  0.87854400  0.75743000  1.0
  O  O18  1  0.14996400  0.67501600  0.54974900  1.0
  O  O19  1  0.15070700  0.17494600  0.54980100  1.0
  O  O20  1  0.85003600  0.32498400  0.45025100  1.0
  O  O21  1  0.55033000  0.47450000  0.34966700  1.0
  O  O22  1  0.54910600  0.97517800  0.34912500  1.0
  O  O23  1  0.84929300  0.82505400  0.45019900  1.0
  O  O24  1  0.24338600  0.12145600  0.24257000  1.0
  O  O25  1  0.24777200  0.62441800  0.24882100  1.0
  O  O26  1  0.65092400  0.42458700  0.05052200  1.0
  O  O27  1  0.65876200  0.92756200  0.04846000  1.0
  O  O28  1  0.95021200  0.26763100  0.14570500  1.0
  O  O29  1  0.95064700  0.78066400  0.14577700  1.0
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