DyU3O8

High-Entropy Materials HEA

MP-ID: mp-3294835 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

DyU3O8

MP-ID

mp-3294835

Elements

Sites

Density

10.6422

g/cm³

Volume

156.75

Å³

Cell a

5.3918

Cell b

5.3918

Cell c

5.3918

α Angle

89.85

β Angle

89.85

γ Angle

89.85

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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 20)

2θ	d (Å)	I	hkl
16.44	5.3918	2.2	(1,0,0)
28.60	3.1212	33.6	(1,1,1)
28.70	3.1102	100.0	(1,1,-1)
33.23	2.6959	48.5	(2,0,0)
47.64	1.9088	33.3	(2,2,0)
47.78	1.9038	32.9	(2,0,-2)
56.51	1.6284	15.7	(3,1,1)
56.63	1.6253	31.1	(3,1,-1)
56.69	1.6237	15.5	(3,-1,-1)
59.21	1.5606	3.5	(2,2,2)
59.44	1.5551	10.5	(2,2,-2)
69.77	1.3480	10.5	(4,0,0)
76.92	1.2396	6.6	(3,3,1)
77.07	1.2375	6.6	(3,3,-1)
77.22	1.2354	13.2	(3,1,-3)
79.40	1.2069	10.0	(4,2,0)
79.60	1.2044	10.0	(4,0,-2)
88.68	1.1030	5.9	(4,2,2)
88.98	1.1001	11.7	(4,2,-2)
89.08	1.0992	5.8	(4,-2,-2)

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Energy Properties

Formation Energy/atom

-3.81030

eV/atom

Energy/atom

-30.44264

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.4426

eV/atom

Volume/atom

13.06

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031900

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

0.8240

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8504

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.130%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9908

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7500

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmal

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294835

Reference Citation

The crystal structure and related material properties of DyU3O8 were obtained from the Materials Project database (MP-ID: mp-3294835, 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_DyU3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39183509
_cell_length_b   5.39183509
_cell_length_c   5.39183509
_cell_angle_alpha   89.84822526
_cell_angle_beta   89.84822526
_cell_angle_gamma   89.84822526
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyU3O8
_chemical_formula_sum   'Dy1 U3 O8'
_cell_volume   156.74916631
_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
  Dy  Dy0  1  0.99998212  0.99998212  0.99998212  1.0
  U  U1  1  0.50001929  0.50001702  0.99998616  1.0
  U  U2  1  0.50001702  0.99998616  0.50001929  1.0
  U  U3  1  0.99998616  0.50001929  0.50001702  1.0
  O  O4  1  0.25096609  0.25096609  0.25096609  1.0
  O  O5  1  0.26556052  0.74758563  0.23769925  1.0
  O  O6  1  0.74758563  0.23769925  0.26556052  1.0
  O  O7  1  0.76230410  0.73443661  0.25241430  1.0
  O  O8  1  0.23769925  0.26556052  0.74758563  1.0
  O  O9  1  0.25241430  0.76230410  0.73443661  1.0
  O  O10  1  0.73443661  0.25241430  0.76230410  1.0
  O  O11  1  0.74903490  0.74903490  0.74903490  1.0

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