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Ti(SnO2)2

Elasticity Data ELA

MP-ID: mp-18288 · Space group: P4_2/mbc (#135)

Basic Information

Formula
Ti(SnO2)2
MP-ID
mp-18288
Elements
3
Sites
28
Density
5.3727
g/cm³
Volume
431.82
ų
Cell a
8.5333
Å
Cell b
8.5333
Å
Cell c
5.9302
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mbc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.82 4.2666 3.6 (2,0,0)
25.72 3.4634 1.3 (2,0,1)
27.80 3.2091 100.0 (2,1,1)
29.61 3.0170 4.8 (2,2,0)
30.14 2.9651 11.3 (0,0,2)
33.20 2.6985 21.0 (3,1,0)
33.68 2.6611 11.4 (1,1,2)
36.92 2.4349 9.2 (2,0,2)
38.02 2.3667 2.0 (3,2,0)
38.45 2.3414 1.2 (2,1,2)
41.06 2.1981 2.7 (3,2,1)
42.37 2.1333 7.2 (4,0,0)
45.08 2.0113 4.3 (3,3,0)
45.45 1.9957 6.6 (3,1,2)
46.47 1.9540 14.5 (4,1,1)
47.66 1.9081 4.5 (4,2,0)
49.26 1.8497 1.9 (3,2,2)
52.11 1.7552 18.3 (2,1,3)
52.87 1.7317 13.1 (4,0,2)
55.18 1.6645 19.4 (3,3,2)
60.47 1.5309 14.9 (5,2,1)
61.47 1.5085 3.0 (4,4,0)
62.66 1.4825 4.4 (0,0,4)
63.87 1.4574 2.3 (5,1,2)
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Energy Properties

Formation Energy/atom
-2.43215
eV/atom
Energy/atom
-7.53308
eV/atom
Energy above Hull
0.0026
eV/atom
Uncorrected Energy
-14.5385
eV/atom
Volume/atom
15.42
ų
c/a Ratio
0.6949

Electronic Properties

Metallic
Non-metal
Band Gap
1.078
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
63.040
GPa
GVRH
19.604
GPa
Young's Modulus E
53.288
GPa
Poisson Ratio ν
0.359
Pugh Ratio K/G
3.216
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
8.303
Lame λ
49.971
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
8.3030
Homogeneous Poisson ν
0.3590
Debye Temperature
275.1
K
Sound Velocity
2,150.3
m/s
Homogeneity
0.3590

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-18288
Reference Citation

The crystal structure and related material properties of Ti(SnO2)2 were obtained from the Materials Project database (MP-ID: mp-18288, 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_Ti(SnO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53328795
_cell_length_b   8.53328795
_cell_length_c   5.93015972
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti(SnO2)2
_chemical_formula_sum   'Ti4 Sn8 O16'
_cell_volume   431.81645953
_cell_formula_units_Z   4
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
  Ti  Ti0  1  0.00000000  0.50000000  0.25000000  1.0
  Ti  Ti1  1  0.50000000  0.00000000  0.75000000  1.0
  Ti  Ti2  1  0.00000000  0.50000000  0.75000000  1.0
  Ti  Ti3  1  0.50000000  0.00000000  0.25000000  1.0
  Sn  Sn4  1  0.35253059  0.33723711  0.50000000  1.0
  Sn  Sn5  1  0.64746941  0.66276289  0.50000000  1.0
  Sn  Sn6  1  0.66276289  0.35253059  -0.00000000  1.0
  Sn  Sn7  1  0.33723711  0.64746941  0.00000000  1.0
  Sn  Sn8  1  0.83723711  0.85253059  -0.00000000  1.0
  Sn  Sn9  1  0.85253059  0.16276289  0.50000000  1.0
  Sn  Sn10  1  0.14746941  0.83723711  0.50000000  1.0
  Sn  Sn11  1  0.16276289  0.14746941  0.00000000  1.0
  O  O12  1  0.40230100  0.88022950  0.50000000  1.0
  O  O13  1  0.59769900  0.11977050  0.50000000  1.0
  O  O14  1  0.11977050  0.40230100  0.00000000  1.0
  O  O15  1  0.88022950  0.59769900  -0.00000000  1.0
  O  O16  1  0.38022950  0.90230100  -0.00000000  1.0
  O  O17  1  0.90230100  0.61977050  0.50000000  1.0
  O  O18  1  0.09769900  0.38022950  0.50000000  1.0
  O  O19  1  0.61977050  0.09769900  0.00000000  1.0
  O  O20  1  0.16357186  0.66357186  0.75000000  1.0
  O  O21  1  0.66357186  0.83642814  0.25000000  1.0
  O  O22  1  0.33642814  0.16357186  0.25000000  1.0
  O  O23  1  0.83642814  0.33642814  0.75000000  1.0
  O  O24  1  0.16357186  0.66357186  0.25000000  1.0
  O  O25  1  0.66357186  0.83642814  0.75000000  1.0
  O  O26  1  0.33642814  0.16357186  0.75000000  1.0
  O  O27  1  0.83642814  0.33642814  0.25000000  1.0
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