UTi2O6

High-Entropy Materials HEA Elasticity Data ELA

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

Materials Project API

Basic Information

Formula

UTi2O6

MP-ID

mp-9771

Elements

Sites

Density

6.3355

g/cm³

Volume

112.64

Å³

Cell a

5.2857

Cell b

5.2857

Cell c

6.8966

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

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
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)

Get direct link

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

Å³

c/a Ratio

1.3048

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017760

μB/Å³

Elastic Properties

K_VRH

138.601

GPa

G_VRH

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

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6500

Homogeneous Poisson ν

0.3150

Debye Temperature

720.1

Sound Velocity

3,405.2

m/s

Homogeneity

0.3150

Related Tasks

Related computation task IDs (5)

aaadmkmm aaadtafo aaaeuotn aaafyifj aaagbetx

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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

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

Get direct link