material

Sn2Ru

ID:

mp-510219

DOI:

10.17188/1262853


Tags: Ruthenium tin (1/2)

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
-0.145 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.054 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
9.32 g/cm3

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

Decomposes To
Sn3Ru2 + Sn7Ru3
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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
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 ↑ ↓

  • 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]
C (mp-66) <1 0 0> <0 0 1> 0.001 166.2
Ge (mp-32) <1 0 0> <0 0 1> 0.001 166.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.008 83.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.027 166.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.029 207.8
Ni (mp-23) <1 0 0> <0 0 1> 0.041 207.8
Mg (mp-153) <1 1 0> <1 1 0> 0.045 317.6
GaN (mp-804) <1 0 0> <1 0 1> 0.047 167.8
TiO2 (mp-390) <1 0 1> <1 0 1> 0.048 279.7
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.051 187.2
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.058 112.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.060 166.2
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.061 262.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.061 112.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.064 158.8
KCl (mp-23193) <1 1 0> <0 0 1> 0.074 290.9
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.088 158.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.094 317.6
GaN (mp-804) <1 1 0> <1 1 0> 0.111 317.6
BN (mp-984) <0 0 1> <1 0 0> 0.111 187.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.121 112.3
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.134 201.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.139 332.5
GaAs (mp-2534) <1 1 0> <1 0 0> 0.141 187.2
CdS (mp-672) <1 1 1> <0 0 1> 0.144 207.8
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.146 187.2
Ge (mp-32) <1 1 0> <1 0 0> 0.160 187.2
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.164 158.8
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.168 211.8
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.172 262.0
WS2 (mp-224) <1 0 1> <1 0 0> 0.179 187.2
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.182 166.2
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.189 187.2
Mg (mp-153) <1 0 0> <1 0 1> 0.190 167.8
CdS (mp-672) <1 1 0> <1 1 1> 0.196 201.9
LiF (mp-1138) <1 1 0> <1 0 0> 0.209 187.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.224 41.6
SiC (mp-11714) <1 0 1> <1 0 1> 0.225 223.7
C (mp-48) <1 0 0> <1 1 1> 0.226 134.6
GaN (mp-804) <0 0 1> <0 0 1> 0.233 290.9
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.267 187.2
LiNbO3 (mp-3731) <1 1 1> <1 1 0> 0.276 264.7
Al (mp-134) <1 1 0> <1 0 0> 0.289 187.2
Au (mp-81) <1 1 1> <1 0 1> 0.293 335.6
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.306 187.2
Al (mp-134) <1 0 0> <0 0 1> 0.311 83.1
MoS2 (mp-1434) <1 0 1> <1 0 1> 0.317 279.7
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.317 249.4
Te2W (mp-22693) <0 0 1> <1 0 1> 0.323 111.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.325 166.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
193 75 75 -0 0 0
75 211 72 0 0 -0
75 72 211 0 0 0
-0 0 0 64 -0 0
0 0 0 -0 58 -0
0 -0 0 0 -0 58
Compliance Tensor Sij (10-12Pa-1)
6.5 -1.7 -1.7 0 0 0
-1.7 5.9 -1.4 0 0 0
-1.7 -1.4 5.9 0 0 0
0 0 0 15.7 0 0
0 0 0 0 17.4 0
0 0 0 0 0 17.4
Shear Modulus GV
62 GPa
Bulk Modulus KV
118 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
118 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
118 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ru_pv Sn_d
Final Energy/Atom
-5.9073 eV
Corrected Energy
-35.4437 eV
-35.4437 eV = -35.4437 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105993

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)