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TiSnO4

Elasticity Data ELA

MP-ID: mp-773864 · Space group: I-4m2 (#119)

Basic Information

Formula
TiSnO4
MP-ID
mp-773864
Elements
3
Sites
6
Density
4.8795
g/cm³
Volume
78.47
ų
Cell a
5.8625
Å
Cell b
5.8625
Å
Cell c
5.8625
Å
α Angle
141.21
°
β Angle
141.21
°
γ Angle
56.02
°
Space Group
I-4m2
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.13 5.1757 12.3 (1,1,-1)
24.42 3.6444 100.0 (1,0,-1)
32.52 2.7532 6.3 (1,-1,0)
34.66 2.5879 17.8 (2,2,-2)
34.74 2.5824 19.2 (2,1,-2)
36.98 2.4307 22.0 (2,0,-1)
46.66 1.9468 22.2 (1,-1,1)
48.26 1.8857 5.8 (3,1,-2)
49.89 1.8280 19.8 (3,2,-3)
50.06 1.8222 3.9 (2,0,-2)
53.35 1.7172 23.0 (2,-1,-1)
59.41 1.5558 14.2 (3,1,-3)
59.46 1.5546 9.5 (3,0,-2)
63.65 1.4619 11.2 (4,2,-3)
67.79 1.3824 3.1 (4,3,-4)
68.11 1.3766 6.5 (2,-2,0)
70.69 1.3326 13.2 (4,1,-3)
70.83 1.3304 1.6 (3,-1,-1)
73.32 1.2912 1.2 (4,2,-4)
73.54 1.2878 4.4 (2,-1,-2)
77.53 1.2313 1.4 (2,-2,1)
78.74 1.2154 6.2 (4,0,-2)
78.78 1.2148 2.3 (3,0,-3)
80.12 1.1979 6.2 (3,-1,-2)
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Energy Properties

Formation Energy/atom
-2.73830
eV/atom
Energy/atom
-8.02112
eV/atom
Energy above Hull
0.0695
eV/atom
Uncorrected Energy
-7.5631
eV/atom
Volume/atom
13.08
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
2.253
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
163.816
GPa
GVRH
47.131
GPa
Young's Modulus E
129.020
GPa
Poisson Ratio ν
0.369
Pugh Ratio K/G
3.476
Vickers Hardness Est.
1.435
GPa
Ductility
Brittle
Anisotropy
0.736
Lame λ
132.395
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

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7360
Homogeneous Poisson ν
0.3690
Debye Temperature
493.2
K
Sound Velocity
3,503.1
m/s
Homogeneity
0.3690

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-773864
Reference Citation

The crystal structure and related material properties of TiSnO4 were obtained from the Materials Project database (MP-ID: mp-773864, 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_TiSnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86246500
_cell_length_b   5.86246500
_cell_length_c   5.86246500
_cell_angle_alpha   141.20938769
_cell_angle_beta   141.20938769
_cell_angle_gamma   56.02153657
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSnO4
_chemical_formula_sum   'Ti1 Sn1 O4'
_cell_volume   78.46714146
_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
  Ti  Ti0  1  0.75000000  0.25000000  0.50000000  1.0
  Sn  Sn1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.55603200  0.05603200  0.50000000  1.0
  O  O3  1  0.20722200  0.20722200  0.00000000  1.0
  O  O4  1  0.94396800  0.44396800  0.50000000  1.0
  O  O5  1  0.79277800  0.79277800  0.00000000  1.0
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