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HEAS Data Platform · Materials Science Database

Sm2Ti2S2O5

Elasticity Data ELA

MP-ID: mp-5999 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm2Ti2S2O5
MP-ID
mp-5999
Elements
4
Sites
11
Density
5.2335
g/cm³
Volume
171.52
ų
Cell a
3.8429
Å
Cell b
3.8429
Å
Cell c
11.9280
Å
α Angle
99.27
°
β Angle
99.27
°
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
7.61 11.6143 59.8 (0,0,1)
15.26 5.8072 46.9 (0,0,2)
22.97 3.8714 12.9 (0,0,3)
23.46 3.7914 1.1 (1,0,0)
25.88 3.4423 100.0 (1,0,1)
30.18 2.9611 16.2 (1,0,2)
30.79 2.9036 10.8 (0,0,4)
32.96 2.7174 60.2 (1,1,-1)
33.88 2.6459 16.2 (1,1,0)
35.75 2.5116 48.3 (1,0,3)
36.51 2.4612 4.9 (1,1,1)
40.56 2.2242 33.7 (1,1,2)
42.18 2.1426 37.3 (1,0,4)
45.73 1.9840 17.3 (1,1,3)
46.94 1.9357 9.0 (0,0,6)
47.31 1.9215 36.2 (2,0,-1)
47.99 1.8957 3.3 (2,0,0)
50.00 1.8242 8.3 (2,0,1)
51.78 1.7657 3.1 (1,1,4)
53.22 1.7211 6.4 (2,0,2)
54.71 1.6778 25.8 (2,1,0)
56.82 1.6202 1.4 (1,0,6)
57.15 1.6119 5.8 (2,1,1)
57.52 1.6024 7.1 (2,0,3)
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Energy Properties

Formation Energy/atom
-3.29364
eV/atom
Energy/atom
-8.58843
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.1847
eV/atom
Volume/atom
15.59
ų
c/a Ratio
3.1039

Electronic Properties

Metallic
Non-metal
Band Gap
0.769
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
130.487
GPa
GVRH
58.295
GPa
Young's Modulus E
152.217
GPa
Poisson Ratio ν
0.306
Pugh Ratio K/G
2.238
Vickers Hardness Est.
5.404
GPa
Ductility
Brittle
Anisotropy
0.779
Lame λ
91.624
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
0.7790
Homogeneous Poisson ν
0.3060
Debye Temperature
667.1
K
Sound Velocity
3,730.5
m/s
Homogeneity
0.3060

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5999
Reference Citation

The crystal structure and related material properties of Sm2Ti2S2O5 were obtained from the Materials Project database (MP-ID: mp-5999, 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_Sm2Ti2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84291000
_cell_length_b   3.84291000
_cell_length_c   11.92796941
_cell_angle_alpha   99.27006428
_cell_angle_beta   99.27006428
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2Ti2S2O5
_chemical_formula_sum   'Sm2 Ti2 S2 O5'
_cell_volume   171.51981099
_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
  Sm  Sm0  1  0.83393700  0.83393700  0.66787400  1.0
  Sm  Sm1  1  0.16606300  0.16606300  0.33212600  1.0
  Ti  Ti2  1  0.42197200  0.42197200  0.84394400  1.0
  Ti  Ti3  1  0.57802800  0.57802800  0.15605600  1.0
  S  S4  1  0.29584000  0.29584000  0.59168000  1.0
  S  S5  1  0.70416000  0.70416000  0.40832000  1.0
  O  O6  1  0.40232000  0.90232000  0.80464000  1.0
  O  O7  1  0.90232000  0.40232000  0.80464000  1.0
  O  O8  1  0.59768000  0.09768000  0.19536000  1.0
  O  O9  1  0.09768000  0.59768000  0.19536000  1.0
  O  O10  1  0.50000000  0.50000000  0.00000000  1.0
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