material

CaSn3

ID:

mp-11290

DOI:

10.17188/1187714


Tags: Calcium tin (1/3)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.392 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
6.03 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.000 129.2
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.000 158.2
Ni (mp-23) <1 1 1> <1 1 1> 0.000 276.9
Cu (mp-30) <1 1 1> <1 1 1> 0.002 158.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.007 158.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.008 114.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.008 129.2
GaP (mp-2490) <1 1 1> <1 1 1> 0.008 158.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.009 158.2
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.009 228.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.011 205.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.015 228.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.016 114.2
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.021 159.9
C (mp-66) <1 0 0> <1 0 0> 0.022 114.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.030 91.3
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.042 290.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.051 129.2
Ag (mp-124) <1 1 0> <1 1 0> 0.051 96.9
Ag (mp-124) <1 1 1> <1 1 1> 0.051 118.7
Mg (mp-153) <1 1 0> <1 1 0> 0.054 258.4
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.058 158.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.059 118.7
Ni (mp-23) <1 1 0> <1 1 0> 0.065 193.8
Te2W (mp-22693) <1 1 1> <1 1 0> 0.066 226.1
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.067 276.9
C (mp-48) <0 0 1> <1 0 0> 0.068 182.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.074 205.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.081 182.7
CsI (mp-614603) <1 1 0> <1 1 0> 0.091 258.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.093 355.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.097 114.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.108 274.0
Au (mp-81) <1 1 0> <1 1 0> 0.113 96.9
GaTe (mp-542812) <1 0 0> <1 1 0> 0.114 226.1
Au (mp-81) <1 1 1> <1 1 1> 0.114 118.7
C (mp-48) <1 0 1> <1 1 0> 0.119 161.5
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.121 323.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.123 205.5
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.124 226.1
GaN (mp-804) <1 1 0> <1 1 0> 0.128 258.4
Si (mp-149) <1 1 0> <1 1 0> 0.141 129.2
Si (mp-149) <1 1 1> <1 1 1> 0.143 158.2
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.143 276.9
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.145 355.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.149 129.2
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.150 158.2
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.153 258.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.154 296.9
GaN (mp-804) <0 0 1> <1 1 1> 0.155 118.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
73 28 28 0 0 0
28 73 28 0 0 0
28 28 73 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
17.4 -4.8 -4.8 0 0 0
-4.8 17.4 -4.8 0 0 0
-4.8 -4.8 17.4 0 0 0
0 0 0 34.8 0 0
0 0 0 0 34.8 0
0 0 0 0 0 34.8
Shear Modulus GV
26 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Sn_d
Final Energy/Atom
-3.8990 eV
Corrected Energy
-15.5958 eV
-15.5958 eV = -15.5958 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58934

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)