Navigation

HEAS Data Platform · Materials Science Database

CaSn(BO3)2

Elasticity Data ELA

MP-ID: mp-14398 · Space group: R-3 (#148)

Basic Information

Formula
CaSn(BO3)2
MP-ID
mp-14398
Elements
4
Sites
10
Density
4.0197
g/cm³
Volume
114.19
ų
Cell a
6.1435
Å
Cell b
6.1435
Å
Cell c
6.1436
Å
α Angle
47.21
°
β Angle
47.21
°
γ Angle
47.21
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
16.27 5.4475 47.7 (1,1,1)
21.55 4.1228 17.8 (0,0,1)
21.55 4.1228 35.6 (1,0,0)
23.55 3.7779 100.0 (1,1,0)
30.31 2.9489 47.0 (1,1,2)
30.31 2.9489 93.9 (2,1,1)
32.88 2.7238 2.4 (2,2,2)
34.59 2.5933 9.4 (2,2,1)
36.53 2.4599 26.0 (1,0,-1)
36.53 2.4599 13.0 (1,-1,0)
40.23 2.2419 23.7 (2,1,0)
40.23 2.2419 11.9 (2,0,1)
42.81 2.1124 1.7 (1,1,-1)
42.81 2.1124 3.3 (1,-1,1)
43.92 2.0614 12.6 (0,0,2)
43.92 2.0614 25.2 (2,0,0)
44.24 2.0474 3.2 (2,2,3)
44.24 2.0474 6.4 (3,2,2)
48.17 1.8890 20.6 (2,2,0)
49.48 1.8420 31.3 (3,3,2)
49.96 1.8256 20.0 (2,1,3)
49.96 1.8256 40.1 (3,2,1)
51.18 1.7847 2.8 (1,1,3)
51.18 1.7847 5.7 (3,1,1)
Get direct link

Energy Properties

Formation Energy/atom
-2.83743
eV/atom
Energy/atom
-7.74360
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.3314
eV/atom
Volume/atom
11.42
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
3.707
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
111.164
GPa
GVRH
53.909
GPa
Young's Modulus E
139.222
GPa
Poisson Ratio ν
0.291
Pugh Ratio K/G
2.062
Vickers Hardness Est.
5.837
GPa
Ductility
Brittle
Anisotropy
1.370
Lame λ
75.225
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.200

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.3700
Homogeneous Poisson ν
0.2910
Debye Temperature
622.6
K
Sound Velocity
4,086.0
m/s
Homogeneity
0.2910

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-14398
Reference Citation

The crystal structure and related material properties of CaSn(BO3)2 were obtained from the Materials Project database (MP-ID: mp-14398, 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_CaSn(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14354486
_cell_length_b   6.14354486
_cell_length_c   6.14354583
_cell_angle_alpha   47.20608608
_cell_angle_beta   47.20608608
_cell_angle_gamma   47.20608126
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSn(BO3)2
_chemical_formula_sum   'Ca1 Sn1 B2 O6'
_cell_volume   114.18501297
_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  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn1  1  0.50000000  0.50000000  0.50000000  1.0
  B  B2  1  0.76069100  0.76069100  0.76069100  1.0
  B  B3  1  0.23930900  0.23930900  0.23930900  1.0
  O  O4  1  0.49121000  0.73012100  0.05265200  1.0
  O  O5  1  0.73012100  0.05265200  0.49121000  1.0
  O  O6  1  0.94734800  0.50879000  0.26987900  1.0
  O  O7  1  0.50879000  0.26987900  0.94734800  1.0
  O  O8  1  0.26987900  0.94734800  0.50879000  1.0
  O  O9  1  0.05265200  0.49121000  0.73012100  1.0
Get direct link