material

LiCaSn

ID:

mp-30477

DOI:

10.17188/1204883


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

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
Unknown
Formation Energy / Atom
-0.565 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
3.63 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
P3m1 [156]
Hall
P 3 2"
Point Group
3m
Crystal System
trigonal

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]
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 273.1
C (mp-48) <1 0 1> <1 0 0> 0.003 159.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.004 84.0
BN (mp-984) <0 0 1> <0 0 1> 0.005 147.1
C (mp-48) <0 0 1> <0 0 1> 0.005 21.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.006 273.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.007 84.0
Cu (mp-30) <1 1 1> <0 0 1> 0.008 273.1
GaN (mp-804) <0 0 1> <0 0 1> 0.010 63.0
Au (mp-81) <1 1 1> <0 0 1> 0.018 273.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.022 336.2
Al (mp-134) <1 1 1> <0 0 1> 0.027 84.0
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.028 213.0
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.032 213.0
PbS (mp-21276) <1 1 1> <0 0 1> 0.034 63.0
Mg (mp-153) <1 0 1> <0 0 1> 0.037 357.2
Mg (mp-153) <1 1 1> <0 0 1> 0.037 210.1
SiC (mp-8062) <1 1 1> <1 0 0> 0.037 266.2
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.043 159.7
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.050 336.2
Ag (mp-124) <1 1 1> <0 0 1> 0.053 273.1
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.058 213.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.061 276.7
Mg (mp-153) <1 0 0> <1 0 1> 0.062 286.2
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.064 286.2
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.066 286.2
Ni (mp-23) <1 1 1> <0 0 1> 0.076 21.0
TiO2 (mp-390) <1 0 0> <0 0 1> 0.087 336.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.087 315.2
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.090 283.8
C (mp-48) <1 1 1> <0 0 1> 0.090 273.1
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.090 231.1
InP (mp-20351) <1 1 0> <0 0 1> 0.094 252.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.098 147.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.099 319.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.099 273.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.105 336.2
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.120 315.2
CdS (mp-672) <1 0 0> <0 0 1> 0.127 231.1
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.128 266.2
WS2 (mp-224) <1 0 0> <1 0 0> 0.129 319.5
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.130 276.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.131 273.1
PbS (mp-21276) <1 1 0> <0 0 1> 0.132 252.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.136 252.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.136 336.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.144 252.1
GaN (mp-804) <1 1 1> <0 0 1> 0.146 210.1
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.150 266.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.155 189.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
73 20 14 0 0 0
20 73 14 0 0 0
14 14 58 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
15.3 -3.6 -2.8 0 0 0
-3.6 15.3 -2.8 0 0 0
-2.8 -2.8 18.6 0 0 0
0 0 0 38.2 0 0
0 0 0 0 38.2 0
0 0 0 0 0 37.8
Shear Modulus GV
26 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
33 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Li_sv Ca_sv Sn_d
Final Energy/Atom
-3.2041 eV
Corrected Energy
-28.8368 eV
-28.8368 eV = -28.8368 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58911

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)