U(HO2)2

High-Entropy Materials HEA

MP-ID: mp-673954 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

U(HO2)2

MP-ID

mp-673954

Elements

Sites

Density

5.4341

g/cm³

Volume

92.91

Å³

Cell a

4.1619

Cell b

4.1630

Cell c

6.0775

α Angle

109.11

β Angle

108.46

γ Angle

93.08

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
16.51	5.3702	100.0	(0,0,1)
22.88	3.8864	50.3	(1,0,0)
22.91	3.8811	33.5	(0,1,-1)
22.97	3.8723	50.3	(0,1,0)
23.01	3.8651	33.4	(1,0,-1)
29.57	3.0213	25.2	(1,-1,0)
31.24	2.8630	16.4	(1,1,-1)
32.89	2.7235	20.7	(1,0,1)
32.96	2.7173	24.6	(0,1,-2)
33.08	2.7082	20.3	(0,1,1)
33.16	2.7015	24.2	(1,0,-2)
33.37	2.6851	25.6	(0,0,2)
33.92	2.6427	9.1	(1,-1,1)
34.17	2.6238	8.8	(1,-1,-1)
35.48	2.5299	8.4	(1,1,0)
35.58	2.5229	12.9	(1,1,-2)
43.54	2.0785	11.8	(0,2,-1)
43.56	2.0779	11.9	(2,0,-1)
44.98	2.0155	6.5	(1,-1,2)
45.38	1.9987	6.4	(1,-1,-2)
46.28	1.9618	7.3	(1,1,1)
46.44	1.9553	4.1	(1,1,-3)
46.75	1.9432	7.6	(2,0,0)
46.82	1.9405	10.2	(0,2,-2)

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Energy Properties

Formation Energy/atom

0.23531

eV/atom

Energy/atom

-5.17520

eV/atom

Energy above Hull

2.8480

eV/atom

Uncorrected Energy

-4.7826

eV/atom

Volume/atom

13.27

Å³

c/a Ratio

1.4603

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0298

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

70.576%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7905

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabmizi aaabmkxa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-673954

Reference Citation

The crystal structure and related material properties of U(HO2)2 were obtained from the Materials Project database (MP-ID: mp-673954, 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_U(HO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16186800
_cell_length_b   4.16294574
_cell_length_c   6.07754069
_cell_angle_alpha   109.11337231
_cell_angle_beta   108.45537029
_cell_angle_gamma   93.08417446
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U(HO2)2
_chemical_formula_sum   'U1 H2 O4'
_cell_volume   92.90780382
_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  0.00307700  0.00061300  0.00005000  1.0
  H  H1  1  0.91546200  0.90930300  0.48014700  1.0
  H  H2  1  0.40273800  0.39112200  0.52164600  1.0
  O  O3  1  0.80407300  0.80850200  0.39202900  1.0
  O  O4  1  0.20420000  0.19874700  0.60917300  1.0
  O  O5  1  0.00024400  0.49593700  0.99783600  1.0
  O  O6  1  0.49665300  0.99802000  0.00142400  1.0

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