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Ca2Sn3O8

Elasticity Data ELA

MP-ID: mp-1386610 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Sn3O8
MP-ID
mp-1386610
Elements
3
Sites
13
Density
5.1734
g/cm³
Volume
181.12
ų
Cell a
6.5237
Å
Cell b
6.5237
Å
Cell c
5.3435
Å
α Angle
72.03
°
β Angle
72.03
°
γ Angle
58.36
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.23 5.4622 20.6 (1,0,0)
16.64 5.3285 100.0 (1,1,0)
17.74 4.9989 5.4 (0,0,1)
19.59 4.5310 17.4 (1,1,1)
21.82 4.0733 4.7 (1,0,1)
26.26 3.3942 31.4 (1,0,-1)
28.47 3.1347 9.7 (1,1,-1)
28.79 3.1015 12.1 (2,1,0)
28.82 3.0982 25.5 (2,1,1)
32.00 2.7968 3.7 (2,2,1)
32.79 2.7311 14.8 (2,0,0)
33.39 2.6835 33.3 (1,-1,1)
33.64 2.6642 17.2 (2,2,0)
33.80 2.6516 19.0 (1,1,2)
34.45 2.6033 50.8 (2,0,1)
35.93 2.4994 23.8 (0,0,2)
38.60 2.3327 2.5 (2,1,-1)
38.67 2.3285 4.8 (2,1,2)
39.79 2.2655 4.2 (2,2,2)
40.40 2.2326 9.9 (2,0,-1)
42.41 2.1314 7.1 (1,0,-2)
43.07 2.1003 41.0 (3,1,1)
43.52 2.0796 3.4 (2,-1,0)
45.19 2.0066 18.9 (1,1,-2)
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Energy Properties

Formation Energy/atom
-2.55453
eV/atom
Energy/atom
-6.83327
eV/atom
Energy above Hull
0.0046
eV/atom
Uncorrected Energy
-12.8134
eV/atom
Volume/atom
13.93
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.435
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
107.769
GPa
GVRH
46.162
GPa
Young's Modulus E
121.183
GPa
Poisson Ratio ν
0.313
Pugh Ratio K/G
2.335
Vickers Hardness Est.
3.980
GPa
Ductility
Brittle
Anisotropy
0.763
Lame λ
76.994
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.615
Element Family
Metalloid-Nonmetal
Solute Fraction
0.385
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7630
Homogeneous Poisson ν
0.3130
Debye Temperature
450.4
K
Sound Velocity
3,341.9
m/s
Homogeneity
0.3130

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1386610
Reference Citation

The crystal structure and related material properties of Ca2Sn3O8 were obtained from the Materials Project database (MP-ID: mp-1386610, 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_Ca2Sn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52372607
_cell_length_b   6.52372607
_cell_length_c   5.34353646
_cell_angle_alpha   72.03200250
_cell_angle_beta   72.03200250
_cell_angle_gamma   58.35882638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Sn3O8
_chemical_formula_sum   'Ca2 Sn3 O8'
_cell_volume   181.12266579
_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
  Ca  Ca0  1  0.71990570  0.71990570  0.34456299  1.0
  Ca  Ca1  1  0.28009430  0.28009430  0.65543701  1.0
  Sn  Sn2  1  -0.00000000  -0.00000000  0.50000000  1.0
  Sn  Sn3  1  0.73800580  0.26199420  0.00000000  1.0
  Sn  Sn4  1  0.26199420  0.73800580  0.00000000  1.0
  O  O5  1  0.39131383  0.39131383  0.94375973  1.0
  O  O6  1  0.60868617  0.60868617  0.05624027  1.0
  O  O7  1  0.89877518  0.89877518  0.91423052  1.0
  O  O8  1  0.10122482  0.10122482  0.08576948  1.0
  O  O9  1  0.32932690  0.88812794  0.60231754  1.0
  O  O10  1  0.88812794  0.32932690  0.60231754  1.0
  O  O11  1  0.11187206  0.67067310  0.39768246  1.0
  O  O12  1  0.67067310  0.11187206  0.39768246  1.0
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