Ca2Sn9O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045693 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ca2Sn9O13

MP-ID

mp-1045693

Elements

Sites

Density

5.5417

g/cm³

Volume

406.48

Å³

Cell a

5.8402

Cell b

5.8402

Cell c

22.4170

α Angle

81.75

β Angle

81.75

γ Angle

32.53

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
7.98	11.0824	35.0	(0,0,2)
11.98	7.3883	5.2	(0,0,3)
15.89	5.5777	2.6	(1,1,1)
15.99	5.5434	12.7	(1,1,0)
16.78	5.2841	9.6	(1,1,2)
18.52	4.7914	7.8	(1,1,3)
18.94	4.6854	2.8	(1,1,-2)
20.03	4.4330	4.0	(0,0,5)
20.90	4.2497	55.3	(1,1,4)
23.75	3.7462	18.6	(1,1,5)
24.35	3.6552	28.0	(1,1,-4)
26.93	3.3111	69.1	(1,1,6)
27.58	3.2342	100.0	(1,1,-5)
28.18	3.1664	15.7	(0,0,7)
28.45	3.1373	8.6	(1,0,0)
28.57	3.1248	2.4	(1,0,1)
28.91	3.0883	2.8	(1,0,-1)
29.26	3.0527	30.0	(1,0,2)
29.93	2.9857	36.1	(1,0,-2)
30.34	2.9458	26.6	(1,1,7)
30.48	2.9327	27.8	(1,0,3)
31.03	2.8816	10.8	(1,1,-6)
31.45	2.8448	33.1	(1,0,-3)
31.94	2.8024	11.2	(2,2,1)

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Energy Properties

Formation Energy/atom

-1.83764

eV/atom

Energy/atom

-6.18851

eV/atom

Energy above Hull

0.2358

eV/atom

Uncorrected Energy

-5.8164

eV/atom

Volume/atom

16.94

Å³

c/a Ratio

3.8384

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.542

Element Family

Metalloid-Nonmetal

Solute Fraction

0.458

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9070

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5407

J/mol·K

Ω Parameter

0.5123

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.270%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8617

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.593

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.411

Family

O-rich Multi-Component

Matrix Element

O · 0.542

Related Tasks

Related computation task IDs (2)

aaachmyc aaadzqcr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045693

Reference Citation

The crystal structure and related material properties of Ca2Sn9O13 were obtained from the Materials Project database (MP-ID: mp-1045693, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Ca2Sn9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84016657
_cell_length_b   5.84016657
_cell_length_c   22.41696387
_cell_angle_alpha   81.74521483
_cell_angle_beta   81.74521483
_cell_angle_gamma   32.52558787
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Sn9O13
_chemical_formula_sum   'Ca2 Sn9 O13'
_cell_volume   406.47680588
_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  0.75488300  0.75488300  0.21225200  1.0
  Ca  Ca1  1  0.24511700  0.24511700  0.78774800  1.0
  Sn  Sn2  1  0.50000000  0.50000000  0.50000000  1.0
  Sn  Sn3  1  0.35648800  0.35648800  0.04226400  1.0
  Sn  Sn4  1  0.64351200  0.64351200  0.95773600  1.0
  Sn  Sn5  1  0.22550300  0.22550300  0.41651300  1.0
  Sn  Sn6  1  0.77449700  0.77449700  0.58348700  1.0
  Sn  Sn7  1  0.05330900  0.05330900  0.13721300  1.0
  Sn  Sn8  1  0.94669100  0.94669100  0.86278700  1.0
  Sn  Sn9  1  0.95818200  0.95818200  0.30477000  1.0
  Sn  Sn10  1  0.04181800  0.04181800  0.69523000  1.0
  O  O11  1  0.00000000  0.00000000  0.00000000  1.0
  O  O12  1  0.09689200  0.09689200  0.22687800  1.0
  O  O13  1  0.90310800  0.90310800  0.77312200  1.0
  O  O14  1  0.67341700  0.67341700  0.11904400  1.0
  O  O15  1  0.32658300  0.32658300  0.88095600  1.0
  O  O16  1  0.41963700  0.41963700  0.13500800  1.0
  O  O17  1  0.58036300  0.58036300  0.86499200  1.0
  O  O18  1  0.35468200  0.35468200  0.26875900  1.0
  O  O19  1  0.64531800  0.64531800  0.73124100  1.0
  O  O20  1  0.59882200  0.59882200  0.41273000  1.0
  O  O21  1  0.40117800  0.40117800  0.58727000  1.0
  O  O22  1  0.88101500  0.88101500  0.48969100  1.0
  O  O23  1  0.11898500  0.11898500  0.51030900  1.0

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