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HEAS Data Platform · Materials Science Database

UTlO3

Elasticity Data ELA

MP-ID: mp-865322 · Space group: Pm-3m (#221)

Basic Information

Formula
UTlO3
MP-ID
mp-865322
Elements
3
Sites
5
Density
10.0640
g/cm³
Volume
80.92
ų
Cell a
4.3252
Å
Cell b
4.3252
Å
Cell c
4.3254
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.53 4.3254 1.4 (0,0,1)
20.53 4.3252 1.4 (1,0,0)
20.53 4.3252 1.4 (0,1,0)
29.20 3.0585 100.0 (1,0,1)
29.20 3.0585 100.0 (0,1,1)
29.20 3.0584 100.0 (1,1,0)
41.77 2.1627 26.0 (0,0,2)
41.77 2.1626 26.0 (2,0,0)
41.77 2.1626 26.0 (0,2,0)
51.77 1.7658 42.9 (1,1,2)
51.77 1.7658 42.9 (2,1,1)
51.77 1.7658 42.9 (1,2,1)
60.55 1.5292 17.3 (2,0,2)
60.55 1.5292 17.3 (0,2,2)
60.55 1.5292 17.3 (2,2,0)
68.61 1.3678 9.6 (1,0,3)
68.61 1.3678 9.6 (0,1,3)
68.62 1.3678 9.6 (3,0,1)
68.62 1.3678 9.6 (0,3,1)
68.62 1.3677 9.6 (3,1,0)
68.62 1.3677 9.6 (1,3,0)
76.26 1.2486 17.8 (2,2,2)
83.65 1.1560 11.7 (2,1,3)
83.65 1.1560 11.7 (1,2,3)
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Energy Properties

Formation Energy/atom
-2.93878
eV/atom
Energy/atom
-8.64013
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.0308
eV/atom
Volume/atom
16.18
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.306
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.012360
μB/ų

Elastic Properties

KVRH
132.860
GPa
GVRH
59.337
GPa
Young's Modulus E
154.944
GPa
Poisson Ratio ν
0.306
Pugh Ratio K/G
2.239
Vickers Hardness Est.
5.489
GPa
Ductility
Brittle
Anisotropy
0.628
Lame λ
93.302
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6280
Homogeneous Poisson ν
0.3060
Debye Temperature
427.6
K
Sound Velocity
2,714.1
m/s
Homogeneity
0.3060

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-865322
Reference Citation

The crystal structure and related material properties of UTlO3 were obtained from the Materials Project database (MP-ID: mp-865322, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_UTlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32518333
_cell_length_b   4.32517519
_cell_length_c   4.32544057
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UTlO3
_chemical_formula_sum   'U1 Tl1 O3'
_cell_volume   80.91677642
_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  0.49999900  0.49999900  0.49999900  1.0
  Tl  Tl1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.49999900  0.49999900  -0.00000000  1.0
  O  O3  1  0.49999900  0.00000000  0.49999900  1.0
  O  O4  1  -0.00000000  0.49999900  0.49999900  1.0
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