material

Sn3Ru2
ID:

mp-680677
DOI:

10.17188/1283702

Tags: Ruthenium tin (2/3)

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
Non-magnetic
Formation Energy / Atom
-0.180 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
9.45 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
P4c2 [116]
Hall
P 4 2c
Point Group
42m
Crystal System
tetragonal

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]
InSb (mp-20012) <1 0 0> <0 0 1> 0.000 352.0
AlN (mp-661) <1 0 0> <1 0 0> 0.001 62.7
Au (mp-81) <1 0 0> <0 0 1> 0.001 156.4
CdTe (mp-406) <1 0 0> <0 0 1> 0.001 352.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.015 195.5
Ag (mp-124) <1 0 0> <0 0 1> 0.016 156.4
GaTe (mp-542812) <1 0 1> <1 0 1> 0.018 295.7
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.029 312.8
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.033 313.6
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.046 221.8
GaN (mp-804) <0 0 1> <0 0 1> 0.047 312.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.057 273.7
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.061 221.8
C (mp-48) <1 0 0> <1 0 0> 0.066 250.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.069 39.1
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.069 156.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.079 156.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.086 39.1
ZnO (mp-2133) <1 0 1> <1 0 1> 0.092 295.7
ZnO (mp-2133) <1 1 1> <1 0 1> 0.097 221.8
AlN (mp-661) <0 0 1> <0 0 1> 0.102 273.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.103 352.0
PbSe (mp-2201) <1 1 0> <1 0 1> 0.107 221.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.112 117.3
C (mp-66) <1 1 0> <0 0 1> 0.114 273.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.115 39.1
SiC (mp-7631) <1 0 0> <1 0 0> 0.117 188.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.126 62.7
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.126 250.9
CdSe (mp-2691) <1 1 1> <1 1 0> 0.128 266.1
C (mp-66) <1 1 1> <1 1 0> 0.128 88.7
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.136 88.7
GaSb (mp-1156) <1 1 1> <1 1 0> 0.144 266.1
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.147 177.4
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.151 312.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.158 312.8
GaSb (mp-1156) <1 1 0> <1 0 1> 0.160 221.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.161 39.1
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.162 266.1
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.163 266.1
PbSe (mp-2201) <1 1 1> <1 1 0> 0.174 266.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.193 195.5
Cu (mp-30) <1 1 0> <0 0 1> 0.200 273.7
CdSe (mp-2691) <1 1 0> <1 0 1> 0.210 221.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.217 312.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.218 312.8
AlN (mp-661) <1 0 1> <0 0 1> 0.218 352.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.230 312.8
CdS (mp-672) <1 0 1> <1 0 1> 0.235 295.7
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.243 195.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
194 119 86 0 0 0
119 194 86 0 0 0
86 86 180 0 0 0
0 0 0 64 0 0
0 0 0 0 64 0
0 0 0 0 0 79
Compliance Tensor Sij (10-12Pa-1)
8.9 -4.5 -2.1 0 0 0
-4.5 8.9 -2.1 0 0 0
-2.1 -2.1 7.6 0 0 0
0 0 0 15.7 0 0
0 0 0 0 15.7 0
0 0 0 0 0 12.6
Shear Modulus GV
60 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.30

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KGd(WO4)2 (mp-565752) 0.7146 0.002 4
Zr11Sb18 (mp-542044) 0.5069 0.012 2
Si3Os2 (mp-16609) 0.4069 0.030 2
Si3Ru2 (mp-20191) 0.3689 0.022 2
Ge3Os2 (mp-510032) 0.1854 0.010 2
Ge3Ru2 (mp-706531) 0.1093 0.007 2
LaSmI4 (mp-570477) 0.6469 0.110 3
Tl5Se2Cl (mp-28920) 0.6468 0.000 3
TbCdF6 (mp-22690) 0.6418 0.047 3
UPdSe3 (mp-21103) 0.5876 0.000 3
ReO2F3 (mp-556419) 0.6275 0.004 3
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
24
U Values
--
Pseudopotentials
VASP PAW: Sn_d Ru_pv
Final Energy/Atom
-6.2922 eV
Corrected Energy
-125.8434 eV
-125.8434 eV = -125.8434 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 105994
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)