material

CaSn

ID:

mp-2450

DOI:

10.17188/1200118

Warnings: [?]
  1. Volume change > 20.0%

Tags: Calcium stannide (1/1) Calcium tin (1/1)

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
Non-magnetic
Formation Energy / Atom
-0.650 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
4.29 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
Cmcm [63]
Hall
-C 2c 2
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]
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.012 275.3
CdS (mp-672) <0 0 1> <1 1 0> 0.014 275.7
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.016 110.3
C (mp-66) <1 1 1> <1 1 0> 0.019 110.3
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.023 254.5
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.024 220.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.027 152.7
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.028 63.5
SiC (mp-11714) <1 1 1> <0 1 0> 0.029 275.3
TePb (mp-19717) <1 1 0> <1 0 1> 0.030 302.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.036 275.7
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.037 254.5
GaN (mp-804) <1 1 1> <0 1 0> 0.040 338.8
Au (mp-81) <1 1 0> <1 1 0> 0.042 220.5
Si (mp-149) <1 0 0> <0 1 0> 0.043 360.0
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.044 360.0
Cu (mp-30) <1 0 0> <1 1 0> 0.047 275.7
Te2W (mp-22693) <0 1 1> <0 1 0> 0.048 232.9
BN (mp-984) <0 0 1> <1 1 0> 0.049 55.1
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.050 275.3
AlN (mp-661) <0 0 1> <1 1 1> 0.053 235.7
BN (mp-984) <1 0 0> <0 1 0> 0.058 232.9
CdS (mp-672) <1 0 1> <0 1 0> 0.062 296.5
TePb (mp-19717) <1 0 0> <1 0 1> 0.062 302.7
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.066 110.3
BN (mp-984) <1 1 0> <1 0 0> 0.069 101.8
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.071 227.0
TeO2 (mp-2125) <1 1 0> <0 1 1> 0.075 299.2
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.077 275.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.078 152.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.079 152.7
GaN (mp-804) <0 0 1> <0 1 1> 0.079 239.4
ZnO (mp-2133) <1 1 0> <0 1 0> 0.081 360.0
GaP (mp-2490) <1 0 0> <0 1 0> 0.093 360.0
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.096 203.6
BN (mp-984) <1 0 1> <0 1 0> 0.097 317.6
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.098 305.5
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.098 360.0
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.101 254.5
YVO4 (mp-19133) <1 0 1> <0 1 0> 0.105 211.8
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.108 169.4
LaF3 (mp-905) <0 0 1> <0 1 1> 0.108 179.5
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.111 223.9
PbSe (mp-2201) <1 1 1> <1 0 0> 0.114 203.6
Al (mp-134) <1 1 0> <1 0 1> 0.119 227.0
SiC (mp-7631) <1 0 0> <1 1 1> 0.122 235.7
SiC (mp-11714) <0 0 1> <0 1 1> 0.123 239.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.125 165.4
AlN (mp-661) <1 1 0> <0 1 0> 0.126 275.3
SiC (mp-7631) <0 0 1> <0 1 1> 0.126 239.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
70 18 24 0 0 0
18 75 20 0 0 0
24 20 72 0 0 0
0 0 0 18 0 0
0 0 0 0 33 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
16.7 -2.8 -4.7 0 0 0
-2.8 14.9 -3.3 0 0 0
-4.7 -3.3 16.3 0 0 0
0 0 0 56.2 0 0
0 0 0 0 30.4 0
0 0 0 0 0 81.4
Shear Modulus GV
23 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
0.64
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Sn_d
Final Energy/Atom
-3.6543 eV
Corrected Energy
-14.6172 eV
-14.6172 eV = -14.6172 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 165193
  • 55210
  • 55211
  • 55212
  • 55213
  • 55214
  • 55215
  • 55216
  • 55217
  • 55218
  • 55219
  • 55220
  • 619608

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)