Navigation

HEAS Data Platform · Materials Science Database

Ca3Sn2O7

Elasticity Data ELA

MP-ID: mp-1374018 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ca3Sn2O7
MP-ID
mp-1374018
Elements
3
Sites
24
Density
4.7911
g/cm³
Volume
325.55
ų
Cell a
10.3566
Å
Cell b
10.3566
Å
Cell c
5.7849
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
148.35
°
Space Group
Cmc2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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
8.87 9.9642 17.9 (1,-1,0)
17.80 4.9821 27.7 (2,-2,0)
22.45 3.9606 47.2 (1,0,1)
25.81 3.4525 7.5 (2,-1,1)
26.84 3.3214 4.9 (3,-3,0)
30.92 2.8924 30.2 (0,0,2)
31.53 2.8377 100.0 (3,-2,1)
31.69 2.8239 28.9 (1,1,0)
32.23 2.7778 1.1 (1,-1,2)
35.31 2.5422 1.9 (4,-3,0)
35.37 2.5377 1.2 (1,1,1)
35.90 2.5014 3.5 (2,-2,2)
36.58 2.4567 3.7 (3,-1,0)
37.47 2.4005 1.2 (2,-1,2)
38.69 2.3274 5.1 (4,-3,1)
41.39 2.1813 1.4 (3,-3,2)
42.00 2.1514 1.2 (4,-2,0)
44.86 2.0206 29.8 (1,1,2)
45.52 1.9928 16.2 (5,-5,0)
45.82 1.9803 2.9 (2,0,2)
46.78 1.9419 13.2 (5,-4,1)
48.21 1.8875 1.4 (4,-4,2)
48.63 1.8725 10.0 (3,-1,2)
50.20 1.8173 10.0 (1,0,3)
Get direct link

Energy Properties

Formation Energy/atom
-2.77071
eV/atom
Energy/atom
-6.82669
eV/atom
Energy above Hull
0.0356
eV/atom
Uncorrected Energy
-6.4259
eV/atom
Volume/atom
13.56
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.585
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
128.105
GPa
GVRH
63.424
GPa
Young's Modulus E
163.319
GPa
Poisson Ratio ν
0.288
Pugh Ratio K/G
2.020
Vickers Hardness Est.
6.957
GPa
Ductility
Brittle
Anisotropy
0.027
Lame λ
85.822
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.583
Element Family
Metalloid-Nonmetal
Solute Fraction
0.417
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0270
Homogeneous Poisson ν
0.2880
Debye Temperature
554.5
K
Sound Velocity
4,057.6
m/s
Homogeneity
0.2880

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1374018
Reference Citation

The crystal structure and related material properties of Ca3Sn2O7 were obtained from the Materials Project database (MP-ID: mp-1374018, 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_Ca3Sn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.35661366
_cell_length_b   10.35661366
_cell_length_c   5.78485100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   148.35362548
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Sn2O7
_chemical_formula_sum   'Ca6 Sn4 O14'
_cell_volume   325.55036941
_cell_formula_units_Z   2
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  0.24049300  0.24049300  0.30186100  1.0
  Ca  Ca1  1  0.75950700  0.75950700  0.80186100  1.0
  Ca  Ca2  1  0.04394800  0.42710500  0.19521400  1.0
  Ca  Ca3  1  0.95605200  0.57289500  0.69521400  1.0
  Ca  Ca4  1  0.42710500  0.04394800  0.19521400  1.0
  Ca  Ca5  1  0.57289500  0.95605200  0.69521400  1.0
  Sn  Sn6  1  0.84869600  0.64793700  0.24971000  1.0
  Sn  Sn7  1  0.15130400  0.35206300  0.74971000  1.0
  Sn  Sn8  1  0.35206300  0.15130400  0.74971000  1.0
  Sn  Sn9  1  0.64793700  0.84869600  0.24971000  1.0
  O  O10  1  0.63567100  0.03712100  0.28863000  1.0
  O  O11  1  0.36432900  0.96287900  0.78863000  1.0
  O  O12  1  0.96287900  0.36432900  0.78863000  1.0
  O  O13  1  0.03712100  0.63567100  0.28863000  1.0
  O  O14  1  0.43674300  0.67749800  0.94688400  1.0
  O  O15  1  0.56325700  0.32250200  0.44688400  1.0
  O  O16  1  0.32250200  0.56325700  0.44688400  1.0
  O  O17  1  0.67749800  0.43674300  0.94688400  1.0
  O  O18  1  0.97786800  0.13604200  0.05463400  1.0
  O  O19  1  0.02213200  0.86395800  0.55463400  1.0
  O  O20  1  0.64788800  0.64788800  0.20799300  1.0
  O  O21  1  0.35211200  0.35211200  0.70799300  1.0
  O  O22  1  0.13604200  0.97786800  0.05463400  1.0
  O  O23  1  0.86395800  0.02213200  0.55463400  1.0
Get direct link