Li2U(MoO5)2

High-Entropy Materials HEA

MP-ID: mp-663540 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2U(MoO5)2

MP-ID

mp-663540

Elements

Sites

Density

4.1424

g/cm³

Volume

242.03

Å³

Cell a

5.5086

Cell b

5.9351

Cell c

8.3858

α Angle

108.21

β Angle

100.10

γ Angle

104.71

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
11.56	7.6537	21.8	(0,0,1)
16.34	5.4257	100.0	(0,1,-1)
16.66	5.3219	7.0	(0,1,0)
17.32	5.1194	4.2	(1,0,0)
17.98	4.9338	5.4	(1,0,-1)
19.70	4.5067	15.3	(1,-1,0)
22.98	3.8699	5.5	(0,1,-2)
23.24	3.8269	1.1	(0,0,2)
23.43	3.7967	38.5	(1,0,1)
23.64	3.7643	47.7	(1,-1,-1)
23.67	3.7586	3.1	(0,1,1)
24.89	3.5772	27.9	(1,0,-2)
25.54	3.4878	8.5	(1,1,-1)
27.89	3.1995	32.1	(1,1,0)
29.49	3.0290	18.9	(1,-1,2)
31.68	2.8247	1.5	(1,-2,1)
32.40	2.7636	14.7	(1,-2,0)
32.88	2.7244	8.9	(1,0,2)
33.02	2.7129	16.2	(0,2,-2)
33.47	2.6776	7.9	(2,-1,0)
33.58	2.6687	16.8	(0,1,2)
33.68	2.6610	1.7	(0,2,0)
33.70	2.6593	19.6	(2,0,-1)
34.42	2.6054	3.2	(1,1,1)

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Energy Properties

Formation Energy/atom

0.66430

eV/atom

Energy/atom

-5.08771

eV/atom

Energy above Hull

3.2131

eV/atom

Uncorrected Energy

-4.2028

eV/atom

Volume/atom

16.14

Å³

c/a Ratio

1.5223

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

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

0.9882

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2155

J/mol·K

Ω Parameter

4.2590

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.361%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9507

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.113

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7128

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabmqqs aaadapbh aaadrlbl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-663540

Reference Citation

The crystal structure and related material properties of Li2U(MoO5)2 were obtained from the Materials Project database (MP-ID: mp-663540, 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_Li2U(MoO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50857400
_cell_length_b   5.93508665
_cell_length_c   8.38578748
_cell_angle_alpha   108.21182238
_cell_angle_beta   100.09513441
_cell_angle_gamma   104.70585470
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2U(MoO5)2
_chemical_formula_sum   'Li2 U1 Mo2 O10'
_cell_volume   242.03302245
_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
  Li  Li0  1  0.05314600  0.79102800  0.42451600  1.0
  Li  Li1  1  0.94685400  0.20897200  0.57548400  1.0
  U  U2  1  0.00000000  0.00000000  0.00000000  1.0
  Mo  Mo3  1  0.61739900  0.34909700  0.29991100  1.0
  Mo  Mo4  1  0.38260100  0.65090300  0.70008900  1.0
  O  O5  1  0.22933700  0.58874000  0.55042300  1.0
  O  O6  1  0.64567400  0.63991300  0.15250300  1.0
  O  O7  1  0.85243300  0.09476100  0.83976100  1.0
  O  O8  1  0.79697800  0.19390100  0.17110500  1.0
  O  O9  1  0.72556700  0.84593800  0.58220300  1.0
  O  O10  1  0.20302200  0.80609900  0.82889500  1.0
  O  O11  1  0.35432600  0.36008700  0.84749700  1.0
  O  O12  1  0.27443300  0.15406200  0.41779700  1.0
  O  O13  1  0.77066300  0.41126000  0.44957700  1.0
  O  O14  1  0.14756700  0.90523900  0.16023900  1.0

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