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HEAS Data Platform · Materials Science Database

Tb2Ti2S2O5

Elasticity Data ELA

MP-ID: mp-10960 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Ti2S2O5
MP-ID
mp-10960
Elements
4
Sites
11
Density
5.5496
g/cm³
Volume
166.88
ų
Cell a
3.8050
Å
Cell b
3.8050
Å
Cell c
11.8361
Å
α Angle
99.25
°
β Angle
99.25
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
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
7.67 11.5263 67.0 (0,0,1)
15.37 5.7631 44.9 (0,0,2)
23.15 3.8421 13.8 (0,0,3)
23.70 3.7542 1.7 (1,0,0)
26.13 3.4099 100.0 (1,0,1)
30.46 2.9347 17.9 (1,0,2)
31.04 2.8816 10.2 (0,0,4)
33.30 2.6906 58.2 (1,-1,0)
34.22 2.6201 16.3 (1,1,0)
36.07 2.4901 43.8 (1,0,3)
36.87 2.4380 4.7 (1,1,1)
40.95 2.2039 32.6 (1,1,2)
42.55 2.1248 38.4 (1,0,4)
46.16 1.9666 17.7 (1,1,3)
47.32 1.9211 8.5 (0,0,6)
47.81 1.9025 34.3 (2,0,-1)
48.50 1.8771 3.6 (2,0,0)
49.66 1.8357 1.5 (1,0,5)
50.52 1.8066 7.8 (2,0,1)
52.26 1.7506 2.6 (1,1,4)
53.77 1.7049 6.8 (2,0,2)
55.29 1.6614 25.7 (2,1,0)
57.32 1.6073 1.0 (1,0,6)
57.75 1.5964 6.3 (2,1,1)
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Energy Properties

Formation Energy/atom
-3.31064
eV/atom
Energy/atom
-8.59075
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.1870
eV/atom
Volume/atom
15.17
ų
c/a Ratio
3.1107

Electronic Properties

Metallic
Non-metal
Band Gap
0.701
eV
Direct Gap
Yes
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
136.183
GPa
GVRH
61.451
GPa
Young's Modulus E
160.249
GPa
Poisson Ratio ν
0.304
Pugh Ratio K/G
2.216
Vickers Hardness Est.
5.769
GPa
Ductility
Brittle
Anisotropy
0.613
Lame λ
95.216
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.455
Element Family
Metalloid-Nonmetal
Solute Fraction
0.545
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6130
Homogeneous Poisson ν
0.3040
Debye Temperature
678.1
K
Sound Velocity
3,718.7
m/s
Homogeneity
0.3040

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10960
Reference Citation

The crystal structure and related material properties of Tb2Ti2S2O5 were obtained from the Materials Project database (MP-ID: mp-10960, 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_Tb2Ti2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.80500800
_cell_length_b   3.80500800
_cell_length_c   11.83613164
_cell_angle_alpha   99.24967548
_cell_angle_beta   99.24967548
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Ti2S2O5
_chemical_formula_sum   'Tb2 Ti2 S2 O5'
_cell_volume   166.87837037
_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
  Tb  Tb0  1  0.83334600  0.83334600  0.66669200  1.0
  Tb  Tb1  1  0.16665400  0.16665400  0.33330800  1.0
  Ti  Ti2  1  0.42127000  0.42127000  0.84254000  1.0
  Ti  Ti3  1  0.57873000  0.57873000  0.15746000  1.0
  S  S4  1  0.29494500  0.29494500  0.58989000  1.0
  S  S5  1  0.70505500  0.70505500  0.41011000  1.0
  O  O6  1  0.40058300  0.90058300  0.80116600  1.0
  O  O7  1  0.90058300  0.40058300  0.80116600  1.0
  O  O8  1  0.59941700  0.09941700  0.19883400  1.0
  O  O9  1  0.09941700  0.59941700  0.19883400  1.0
  O  O10  1  0.50000000  0.50000000  0.00000000  1.0
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