material

Sn4Pt
ID:

mp-20662
DOI:

10.17188/1195791

Tags: Platinum tin (1/4)

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
-0.281 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
9.02 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
Ccce [68]
Hall
C 2 2 1bc
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
BN (mp-984) <1 1 0> <1 0 0> 0.002 301.9
Cu (mp-30) <1 0 0> <0 1 0> 0.005 170.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 1 0> 0.012 213.0
Al (mp-134) <1 0 0> <0 1 0> 0.013 213.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.015 226.4
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.043 213.0
InAs (mp-20305) <1 0 0> <0 1 0> 0.051 340.8
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.064 340.8
TePb (mp-19717) <1 0 0> <0 1 0> 0.090 42.6
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.100 226.4
SiC (mp-8062) <1 0 0> <0 1 0> 0.104 170.4
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.107 340.8
BN (mp-984) <1 1 1> <1 0 0> 0.114 301.9
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.125 226.4
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 0.132 230.1
LaF3 (mp-905) <1 0 0> <0 1 0> 0.135 213.0
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.143 340.8
Ag (mp-124) <1 0 0> <0 1 0> 0.152 85.2
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.154 42.6
C (mp-66) <1 1 0> <0 1 0> 0.154 340.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.177 226.4
Al (mp-134) <1 1 1> <1 0 0> 0.183 226.4
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.187 340.8
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.189 340.8
Ni (mp-23) <1 0 0> <0 1 0> 0.190 213.0
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.190 226.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.196 75.5
GaSe (mp-1943) <0 0 1> <1 0 0> 0.197 75.5
Al (mp-134) <1 1 0> <1 0 0> 0.199 226.4
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.212 213.0
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.218 213.0
CdSe (mp-2691) <1 0 0> <0 1 0> 0.226 340.8
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.227 298.2
Ni (mp-23) <1 1 1> <0 0 1> 0.228 151.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.232 151.3
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.240 213.0
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.241 302.6
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.252 115.0
Au (mp-81) <1 0 0> <0 1 0> 0.268 85.2
LiF (mp-1138) <1 0 0> <0 1 0> 0.275 85.2
GaSb (mp-1156) <1 0 0> <0 1 0> 0.276 340.8
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.302 213.0
AlN (mp-661) <1 0 1> <1 0 1> 0.317 106.9
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.318 340.8
CdS (mp-672) <1 1 1> <0 1 0> 0.323 213.0
TePb (mp-19717) <1 1 0> <0 1 0> 0.327 298.2
PbSe (mp-2201) <1 0 0> <0 1 0> 0.345 340.8
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.370 298.2
C (mp-66) <1 0 0> <0 1 0> 0.378 170.4
Ge (mp-32) <1 0 0> <0 1 0> 0.388 170.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
122 32 37 0 0 0
32 99 31 0 0 0
37 31 114 0 0 0
0 0 0 15 0 0
0 0 0 0 43 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
9.6 -2.4 -2.5 0 0 0
-2.4 11.6 -2.4 0 0 0
-2.5 -2.4 10.3 0 0 0
0 0 0 67.4 0 0
0 0 0 0 23.2 0
0 0 0 0 0 45.9
Shear Modulus GV
32 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
0.94
Poisson's Ratio
0.29

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CeCdAsO (mp-10316) 0.6211 0.019 4
NdMnSbO (mp-18755) 0.6940 0.053 4
CeZnSbO (mp-22620) 0.6869 0.030 4
CeMnSbO (mp-542723) 0.6351 0.114 4
SmMnSbO (mp-510488) 0.6824 0.077 4
Sn4Ir (mp-31277) 0.2496 0.000 2
Sn4Pd (mp-2128) 0.1237 0.000 2
PtPb4 (mp-21296) 0.6412 0.000 2
UTe3 (mp-568948) 0.6829 0.000 2
Sn4Au (mp-1393) 0.2791 0.008 2
GdAsO4 (mp-753976) 0.7435 0.059 3
CsMnAs (mp-505016) 0.6716 0.012 3
Ce8Fe8As8O7F (mp-705511) 0.6986 0.113 5
Sm6Fe6As6O5F (mp-697821) 0.7130 0.171 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
54
U Values
--
Pseudopotentials
VASP PAW: Sn_d Pt
Final Energy/Atom
-4.6992 eV
Corrected Energy
-46.9923 eV
-46.9923 eV = -46.9923 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 54609
  • 105793
Submitted by

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)