material

Ca2Sn

ID:

mp-22735

DOI:

10.17188/1198936


Tags: Calcium tin (2/1)

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
-0.654 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
3.41 g/cm3

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

Decomposes To
Stable
Band Gap
0.056 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
AlN (mp-661) <1 0 1> <0 0 1> 0.004 161.0
GaN (mp-804) <1 0 0> <1 0 0> 0.013 152.3
GaN (mp-804) <1 0 1> <0 1 1> 0.013 190.0
C (mp-66) <1 1 0> <0 1 1> 0.017 126.7
Cu (mp-30) <1 1 1> <0 1 1> 0.018 316.7
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.020 228.4
Mg (mp-153) <0 0 1> <1 0 0> 0.022 304.5
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.023 201.3
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.025 195.6
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.026 342.3
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.028 228.4
Mg (mp-153) <1 0 1> <0 1 0> 0.030 342.3
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.034 342.3
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.037 86.1
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.042 97.8
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.043 244.5
Te2Mo (mp-602) <1 1 0> <0 1 1> 0.043 190.0
SiC (mp-7631) <1 0 0> <0 1 1> 0.046 190.0
SiC (mp-11714) <1 1 0> <0 0 1> 0.047 161.0
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.048 86.1
Mg (mp-153) <1 0 0> <1 0 0> 0.049 152.3
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.051 322.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.052 322.0
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.054 120.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.058 322.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.059 322.0
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.060 281.8
BN (mp-984) <1 1 1> <0 0 1> 0.062 241.5
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.062 281.8
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.066 316.7
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.067 190.0
TiO2 (mp-390) <1 0 0> <0 1 0> 0.068 146.7
Fe2O3 (mp-24972) <0 0 1> <0 1 1> 0.069 316.7
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.072 228.4
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.082 86.1
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.083 271.4
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.085 195.6
MgO (mp-1265) <1 0 0> <1 1 0> 0.085 90.5
AlN (mp-661) <1 0 0> <0 1 1> 0.086 63.3
CdS (mp-672) <1 1 1> <1 0 1> 0.088 258.3
BN (mp-984) <1 0 1> <0 1 0> 0.089 244.5
C (mp-66) <1 0 0> <0 0 1> 0.093 201.3
GaP (mp-2490) <1 1 0> <1 0 1> 0.095 86.1
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.097 228.4
ZnO (mp-2133) <1 1 1> <0 0 1> 0.103 281.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.107 228.4
Cu (mp-30) <1 0 0> <1 0 1> 0.108 258.3
Al (mp-134) <1 1 0> <1 0 0> 0.108 228.4
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.109 86.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.111 120.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
28 17 24 0 0 0
17 61 28 0 0 0
24 28 61 0 0 0
0 0 0 19 0 0
0 0 0 0 26 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
57.8 -7.5 -19.6 0 0 0
-7.5 21.7 -6.9 0 0 0
-19.6 -6.9 27.2 0 0 0
0 0 0 52 0 0
0 0 0 0 37.8 0
0 0 0 0 0 58.6
Shear Modulus GV
18 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
26 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
1.27
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Sn_d
Final Energy/Atom
-3.3233 eV
Corrected Energy
-39.8792 eV
-39.8792 eV = -39.8792 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 659611
  • 58935

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)