Ce8U2O21

High-Entropy Materials HEA

MP-ID: mp-674412 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Ce8U2O21

MP-ID

mp-674412

Elements

Sites

Density

7.9692

g/cm³

Volume

402.77

Å³

Cell a

13.8719

Cell b

13.8719

Cell c

5.4427

α Angle

90.00

β Angle

90.00

γ Angle

157.38

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
6.50	13.6026	9.8	(1,-1,0)
13.02	6.8013	2.3	(2,-2,0)
23.35	3.8098	1.5	(1,0,1)
25.14	3.5421	1.3	(2,-1,1)
28.41	3.1416	100.0	(3,-2,1)
32.91	2.7213	11.1	(0,0,2)
32.92	2.7205	10.8	(5,-5,0)
32.93	2.7202	11.1	(1,1,0)
47.24	1.9240	18.2	(5,-5,2)
47.25	1.9239	18.4	(1,1,2)
47.25	1.9236	18.2	(6,-4,0)
56.04	1.6409	15.2	(3,-2,3)
56.06	1.6406	14.8	(8,-7,1)
56.06	1.6404	15.2	(4,-1,1)
58.78	1.5708	9.4	(6,-4,2)
69.02	1.3607	2.8	(0,0,4)
69.05	1.3603	2.7	(10,-10,0)
69.06	1.3601	2.8	(2,2,0)
76.27	1.2484	6.1	(8,-7,3)
76.27	1.2484	6.2	(4,-1,3)
76.29	1.2482	6.1	(9,-6,1)
78.62	1.2169	2.2	(5,-5,4)
78.62	1.2169	2.2	(1,1,4)
78.63	1.2167	2.1	(10,-10,2)

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Energy Properties

Formation Energy/atom

-3.78460

eV/atom

Energy/atom

-9.39704

eV/atom

Energy above Hull

0.1407

eV/atom

Uncorrected Energy

-8.9317

eV/atom

Volume/atom

12.99

Å³

c/a Ratio

0.3924

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9980

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004960

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.677

Element Family

Metalloid-Nonmetal

Solute Fraction

0.323

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7902

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5699

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

57.729%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0619

smaller = more stable mixing

VEC

3.724

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7193

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacbxyi aaadroen aaadzmpz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674412

Reference Citation

The crystal structure and related material properties of Ce8U2O21 were obtained from the Materials Project database (MP-ID: mp-674412, 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_Ce8U2O21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.87188494
_cell_length_b   13.87188494
_cell_length_c   5.44265700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   157.38269150
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce8U2O21
_chemical_formula_sum   'Ce8 U2 O21'
_cell_volume   402.77459036
_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
  Ce  Ce0  1  0.40335600  0.59664400  0.00000000  1.0
  Ce  Ce1  1  0.30000900  0.69999100  0.50000000  1.0
  Ce  Ce2  1  0.20001900  0.79998100  0.00000000  1.0
  Ce  Ce3  1  0.89717100  0.10282900  0.50000000  1.0
  Ce  Ce4  1  0.10282900  0.89717100  0.50000000  1.0
  Ce  Ce5  1  0.79998100  0.20001900  0.00000000  1.0
  Ce  Ce6  1  0.69999100  0.30000900  0.50000000  1.0
  Ce  Ce7  1  0.59664400  0.40335600  0.00000000  1.0
  U  U8  1  0.00000000  0.00000000  0.00000000  1.0
  U  U9  1  0.50000000  0.50000000  0.50000000  1.0
  O  O10  1  0.10263500  0.40166300  0.24783600  1.0
  O  O11  1  0.00000000  0.50000000  0.74973100  1.0
  O  O12  1  0.59833700  0.89736500  0.75216400  1.0
  O  O13  1  0.50000000  0.00000000  0.25026900  1.0
  O  O14  1  0.28485900  0.18741200  0.73623800  1.0
  O  O15  1  0.40166400  0.10263500  0.75216400  1.0
  O  O16  1  0.18741200  0.28485900  0.26376200  1.0
  O  O17  1  0.28485900  0.18741200  0.26376200  1.0
  O  O18  1  0.89736500  0.59833700  0.24783600  1.0
  O  O19  1  0.81258800  0.71514100  0.26376200  1.0
  O  O20  1  0.50000000  0.50000000  0.00000000  1.0
  O  O21  1  0.10263500  0.40166300  0.75216400  1.0
  O  O22  1  0.18741200  0.28485900  0.73623800  1.0
  O  O23  1  0.81258800  0.71514100  0.73623800  1.0
  O  O24  1  0.71514100  0.81258800  0.73623800  1.0
  O  O25  1  0.71514100  0.81258800  0.26376200  1.0
  O  O26  1  0.59833700  0.89736500  0.24783600  1.0
  O  O27  1  0.50000000  0.00000000  0.74973100  1.0
  O  O28  1  0.40166400  0.10263500  0.24783600  1.0
  O  O29  1  0.00000000  0.50000000  0.25026900  1.0
  O  O30  1  0.89736500  0.59833700  0.75216400  1.0

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