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UTi2O6

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-9771 · Space group: C2/m (#12)

Basic Information

Formula
UTi2O6
MP-ID
mp-9771
Elements
3
Sites
9
Density
6.3355
g/cm³
Volume
112.64
ų
Cell a
5.2857
Å
Cell b
5.2857
Å
Cell c
6.8966
Å
α Angle
63.07
°
β Angle
63.07
°
γ Angle
41.95
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
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
14.69 6.0309 41.0 (0,0,1)
18.59 4.7723 75.8 (1,1,1)
20.58 4.3159 25.9 (1,1,0)
25.70 3.4659 100.0 (1,0,0)
26.61 3.3498 54.4 (1,1,2)
27.06 3.2950 14.2 (1,0,1)
29.63 3.0155 26.2 (0,0,2)
30.77 2.9056 43.5 (1,1,-1)
32.20 2.7802 39.0 (1,0,-1)
35.45 2.5322 31.0 (1,0,2)
36.18 2.4830 41.3 (2,1,1)
36.81 2.4420 14.5 (2,2,1)
37.70 2.3862 1.8 (2,2,2)
39.14 2.3016 19.2 (2,1,2)
39.20 2.2983 7.1 (1,1,3)
39.34 2.2904 19.6 (2,1,0)
41.86 2.1580 9.5 (2,2,0)
43.45 2.0829 9.9 (1,0,-2)
44.24 2.0474 18.2 (2,2,3)
45.10 2.0103 12.7 (0,0,3)
47.26 1.9233 9.4 (2,1,3)
47.60 1.9103 25.2 (2,1,-1)
47.67 1.9077 11.7 (1,0,3)
48.09 1.8922 20.3 (1,-1,0)
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Energy Properties

Formation Energy/atom
-3.57469
eV/atom
Energy/atom
-9.88249
eV/atom
Energy above Hull
0.0142
eV/atom
Uncorrected Energy
-19.2063
eV/atom
Volume/atom
12.52
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0000
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.017760
μB/ų

Elastic Properties

KVRH
138.601
GPa
GVRH
58.663
GPa
Young's Modulus E
154.230
GPa
Poisson Ratio ν
0.315
Pugh Ratio K/G
2.363
Vickers Hardness Est.
4.918
GPa
Ductility
Brittle
Anisotropy
0.650
Lame λ
99.492
GPa

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
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
0.0372
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
49.991%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9218
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-118.519
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
AM

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6500
Homogeneous Poisson ν
0.3150
Debye Temperature
720.1
K
Sound Velocity
3,405.2
m/s
Homogeneity
0.3150

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9771
Reference Citation

The crystal structure and related material properties of UTi2O6 were obtained from the Materials Project database (MP-ID: mp-9771, 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_UTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28569103
_cell_length_b   5.28569103
_cell_length_c   6.89656390
_cell_angle_alpha   63.06885517
_cell_angle_beta   63.06885517
_cell_angle_gamma   41.95231760
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UTi2O6
_chemical_formula_sum   'U1 Ti2 O6'
_cell_volume   112.64046251
_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
  Ti  Ti1  1  0.17765182  0.17765182  0.38969057  1.0
  Ti  Ti2  1  0.82234818  0.82234818  0.61030943  1.0
  O  O3  1  0.72027799  0.72027799  0.40462155  1.0
  O  O4  1  0.27972201  0.27972201  0.59537845  1.0
  O  O5  1  0.34915727  0.34915727  0.10405725  1.0
  O  O6  1  0.97628319  0.97628319  0.69416207  1.0
  O  O7  1  0.02371681  0.02371681  0.30583793  1.0
  O  O8  1  0.65084273  0.65084273  0.89594275  1.0
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