UO3

Elasticity Data ELA

MP-ID: mp-8134 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

UO3

MP-ID

mp-8134

Elements

Sites

Density

9.1018

g/cm³

Volume

52.18

Å³

Cell a

3.8093

Cell b

3.8093

Cell c

4.1526

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 19)

2θ	d (Å)	I	hkl
21.40	4.1526	63.3	(0,0,0,1)
27.03	3.2989	100.0	(1,0,-1,0)
34.73	2.5830	81.0	(1,0,-1,1)
43.59	2.0763	11.3	(0,0,0,2)
47.75	1.9046	31.5	(2,-1,-1,0)
52.04	1.7572	38.6	(1,0,-1,2)
52.89	1.7312	35.1	(2,-1,-1,1)
55.73	1.6495	14.2	(2,0,-2,0)
60.38	1.5330	12.2	(2,0,-2,1)
60.38	1.5330	6.1	(2,-2,0,1)
66.63	1.4036	19.5	(2,-1,-1,2)
67.69	1.3842	2.2	(0,0,0,3)
73.30	1.2915	14.4	(2,0,-2,2)
74.31	1.2764	12.2	(1,0,-1,3)
76.38	1.2469	11.9	(3,-1,-2,0)
80.41	1.1942	11.8	(3,-1,-2,1)
80.41	1.1942	5.9	(3,-2,-1,1)
87.02	1.1197	7.4	(2,-1,-1,3)
89.03	1.0996	5.5	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-3.49828

eV/atom

Energy/atom

-10.03210

eV/atom

Energy above Hull

0.1139

eV/atom

Uncorrected Energy

-9.5169

eV/atom

Volume/atom

13.05

Å³

c/a Ratio

1.0901

Electronic Properties

Metallic

Non-metal

Band Gap

1.638

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

168.947

GPa

G_VRH

43.216

GPa

Young's Modulus E

119.462

GPa

Poisson Ratio ν

0.382

Pugh Ratio K/G

3.909

Vickers Hardness Est.

0.674

GPa

Ductility

Brittle

Anisotropy

44.379

Lame λ

140.136

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

44.3790

Homogeneous Poisson ν

0.3820

Homogeneity

0.3820

Related Tasks

Related computation task IDs (5)

aaadmgsu aaaefyxh aaaemyxe aaafajhb aaafcbfb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8134

Reference Citation

The crystal structure and related material properties of UO3 were obtained from the Materials Project database (MP-ID: mp-8134, 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_UO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.80926589
_cell_length_b   3.80926589
_cell_length_c   4.15256700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999811
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UO3
_chemical_formula_sum   'U1 O3'
_cell_volume   52.18309867
_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  0.00000000  0.00000000  0.00000000  1.0
  O  O1  1  0.66666700  0.33333300  0.88692600  1.0
  O  O2  1  0.00000000  0.00000000  0.50000000  1.0
  O  O3  1  0.33333300  0.66666700  0.11307400  1.0

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